# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_audit_block_doi                 10.5517/ccxq3pd
_database_code_depnum_ccdc_archive 'CCDC 855404'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.cclet.2014.01.049 2014
_audit_update_record             
;
2011-11-24 deposited with the CCDC.
2015-03-19 downloaded from the CCDC.
;
#TrackingRef 'web_deposit_cif_file_0_ShiPengfei_1322109170.1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H24 N4 O2'
_chemical_formula_sum            'C25 H24 N4 O2'
_chemical_formula_weight         412.48

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'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'I4(1)cd '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x, -y, z+1/2'
'-x+1/2, y+1/2, z'
'-y, -x+1/2, z+3/4'
'y+1/2, x, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
'x+1/2, -y+1/2, z+1'
'-x+1, y+1, z+1/2'
'-y+1/2, -x+1, z+5/4'
'y+1, x+1/2, z+3/4'

_cell_length_a                   11.9604(9)
_cell_length_b                   11.9604(9)
_cell_length_c                   29.871(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4273.0(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1744
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10051
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.73
_diffrn_reflns_theta_max         25.02
_reflns_number_total             1887
_reflns_number_gt                1194
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_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'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1356P)²+0.3655P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0011(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   2(5)
_refine_ls_number_reflns         1887
_refine_ls_number_parameters     172
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0640
_refine_ls_wR_factor_ref         0.2162
_refine_ls_wR_factor_gt          0.1813
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
N1 N 0.5000 0.0000 0.20072(18) 0.0714(12) Uani 1 2 d S . .
N2 N 0.2669(3) 0.1831(3) 0.21870(15) 0.0904(12) Uani 1 1 d . . .
N3 N 0.5000 0.0000 0.4860(2) 0.133(3) Uani 1 2 d S . .
O1 O 0.320(3) 0.206(3) 0.5412(9) 0.131(7) Uani 0.59(4) 1 d P A 1
H1 H 0.2821 0.2325 0.5208 0.196 Uiso 0.59(4) 1 calc PR A 1
O1' O 0.314(5) 0.163(4) 0.5514(13) 0.131(9) Uani 0.41(4) 1 d P A 2
H1' H 0.2724 0.1979 0.5348 0.157 Uiso 0.41(4) 1 calc PR A 2
C1 C 0.1890(4) 0.2386(5) 0.1943(2) 0.1072(17) Uani 1 1 d . . .
H1A H 0.1398 0.2862 0.2091 0.129 Uiso 1 1 calc R . .
C2 C 0.1799(5) 0.2274(5) 0.1488(2) 0.1102(18) Uani 1 1 d . . .
H2 H 0.1254 0.2669 0.1332 0.132 Uiso 1 1 calc R . .
C3 C 0.2501(5) 0.1591(6) 0.1269(2) 0.1141(19) Uani 1 1 d . . .
H3 H 0.2459 0.1515 0.0960 0.137 Uiso 1 1 calc R . .
C4 C 0.3278(4) 0.1010(4) 0.15091(18) 0.0998(16) Uani 1 1 d . . .
H4 H 0.3764 0.0524 0.1364 0.120 Uiso 1 1 calc R . .
C5 C 0.3345(4) 0.1143(4) 0.19668(16) 0.0797(12) Uani 1 1 d . . .
C6 C 0.4221(3) 0.0551(3) 0.22375(14) 0.0703(12) Uani 1 1 d . . .
C7 C 0.4186(3) 0.0552(3) 0.27029(14) 0.0679(11) Uani 1 1 d . . .
H7 H 0.3612 0.0926 0.2850 0.082 Uiso 1 1 calc R . .
C8 C 0.5000 0.0000 0.2948(2) 0.0647(14) Uani 1 2 d S . .
C9 C 0.5000 0.0000 0.3445(2) 0.0709(15) Uani 1 2 d S . .
C10 C 0.4313(4) 0.0692(4) 0.36912(15) 0.0800(14) Uani 1 1 d . A .
H10 H 0.3841 0.1181 0.3540 0.096 Uiso 1 1 calc R . .
C11 C 0.4298(4) 0.0690(4) 0.41481(16) 0.0874(14) Uani 1 1 d . . .
H11 H 0.3806 0.1161 0.4298 0.105 Uiso 1 1 calc R A .
C12 C 0.5000 0.0000 0.4393(2) 0.093(2) Uani 1 2 d S . .
C13 C 0.3891(13) 0.0354(13) 0.5084(6) 0.094(4) Uani 0.59(4) 1 d P A 1
H13A H 0.3274 0.0341 0.4873 0.113 Uiso 0.59(4) 1 calc PR A 1
H13B H 0.3713 -0.0120 0.5338 0.113 Uiso 0.59(4) 1 calc PR A 1
C14 C 0.4164(18) 0.1527(15) 0.5229(5) 0.102(7) Uani 0.59(4) 1 d P A 1
H14A H 0.4752 0.1509 0.5453 0.122 Uiso 0.59(4) 1 calc PR A 1
H14B H 0.4433 0.1952 0.4975 0.122 Uiso 0.59(4) 1 calc PR A 1
C13' C 0.473(2) 0.1090(19) 0.5091(7) 0.095(8) Uani 0.41(4) 1 d P A 2
H13C H 0.4658 0.1708 0.4883 0.114 Uiso 0.41(4) 1 calc PR A 2
H13D H 0.5265 0.1276 0.5323 0.114 Uiso 0.41(4) 1 calc PR A 2
C14' C 0.3613(19) 0.072(3) 0.5279(10) 0.098(8) Uani 0.41(4) 1 d P A 2
H14C H 0.3119 0.0488 0.5038 0.118 Uiso 0.41(4) 1 calc PR A 2
H14D H 0.3716 0.0086 0.5479 0.118 Uiso 0.41(4) 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C6 1.333(5) . ?
N1 C6 1.333(5) 10_544 ?
N2 C5 1.328(6) . ?
N2 C1 1.356(6) . ?
N3 C12 1.394(10) . ?
N3 C13' 1.51(3) . ?
N3 C13' 1.51(3) 10_544 ?
N3 C13 1.55(2) . ?
N3 C13 1.55(2) 10_544 ?
O1 C14 1.43(4) . ?
O1 H1 0.8200 . ?
O1' C14' 1.42(7) . ?
O1' H1' 0.8200 . ?
C1 C2 1.372(9) . ?
C1 H1A 0.9300 . ?
C2 C3 1.341(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.364(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.501(6) . ?
C6 C7 1.391(6) . ?
C7 C8 1.386(5) . ?
C7 H7 0.9300 . ?
C8 C7 1.386(5) 10_544 ?
C8 C9 1.483(8) . ?
C9 C10 1.379(6) . ?
C9 C10 1.379(6) 10_544 ?
C10 C11 1.365(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(6) . ?
C11 H11 0.9300 . ?
C12 C11 1.386(6) 10_544 ?
C13 C14 1.50(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C13' C14' 1.52(4) . ?
C13' H13C 0.9700 . ?
C13' H13D 0.9700 . ?
C14' H14C 0.9700 . ?
C14' H14D 0.9700 . ?

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
C6 N1 C6 117.8(5) . 10_544 ?
C5 N2 C1 117.1(5) . . ?
C12 N3 C13' 117.2(6) . . ?
C12 N3 C13' 117.2(6) . 10_544 ?
C13' N3 C13' 125.6(12) . 10_544 ?
C12 N3 C13 115.7(6) . . ?
C13' N3 C13 51.8(7) . . ?
C13' N3 C13 102.8(9) 10_544 . ?
C12 N3 C13 115.7(6) . 10_544 ?
C13' N3 C13 102.8(9) . 10_544 ?
C13' N3 C13 51.8(7) 10_544 10_544 ?
C13 N3 C13 128.6(12) . 10_544 ?
C14 O1 H1 109.5 . . ?
C14' O1' H1' 109.5 . . ?
N2 C1 C2 122.7(6) . . ?
N2 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C3 C2 C1 119.5(5) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 118.7(6) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C5 120.2(6) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N2 C5 C4 121.8(4) . . ?
N2 C5 C6 116.8(4) . . ?
C4 C5 C6 121.4(4) . . ?
N1 C6 C7 122.5(4) . . ?
N1 C6 C5 116.3(4) . . ?
C7 C6 C5 121.2(4) . . ?
C8 C7 C6 120.5(4) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C7 116.1(5) . 10_544 ?
C7 C8 C9 121.9(3) . . ?
C7 C8 C9 121.9(3) 10_544 . ?
C10 C9 C10 115.5(6) . 10_544 ?
C10 C9 C8 122.3(3) . . ?
C10 C9 C8 122.3(3) 10_544 . ?
C11 C10 C9 122.7(5) . . ?
C11 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C10 C11 C12 121.4(4) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C11 116.3(6) . 10_544 ?
C11 C12 N3 121.9(3) . . ?
C11 C12 N3 121.9(3) 10_544 . ?
C14 C13 N3 101.2(14) . . ?
C14 C13 H13A 111.5 . . ?
N3 C13 H13A 111.5 . . ?
C14 C13 H13B 111.5 . . ?
N3 C13 H13B 111.5 . . ?
H13A C13 H13B 109.3 . . ?
O1 C14 C13 110(3) . . ?
O1 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 . . ?
O1 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
N3 C13' C14' 96(2) . . ?
N3 C13' H13C 112.6 . . ?
C14' C13' H13C 112.6 . . ?
N3 C13' H13D 112.6 . . ?
C14' C13' H13D 112.6 . . ?
H13C C13' H13D 110.1 . . ?
O1' C14' C13' 108(4) . . ?
O1' C14' H14C 110.2 . . ?
C13' C14' H14C 110.2 . . ?
O1' C14' H14D 110.2 . . ?
C13' C14' H14D 110.2 . . ?
H14C C14' H14D 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N2 C1 C2 -1.2(7) . . . . ?
N2 C1 C2 C3 0.1(8) . . . . ?
C1 C2 C3 C4 1.1(9) . . . . ?
C2 C3 C4 C5 -1.0(8) . . . . ?
C1 N2 C5 C4 1.2(6) . . . . ?
C1 N2 C5 C6 178.7(4) . . . . ?
C3 C4 C5 N2 -0.1(7) . . . . ?
C3 C4 C5 C6 -177.5(5) . . . . ?
C6 N1 C6 C7 -1.1(2) 10_544 . . . ?
C6 N1 C6 C5 -178.9(4) 10_544 . . . ?
N2 C5 C6 N1 -170.0(3) . . . . ?
C4 C5 C6 N1 7.5(5) . . . . ?
N2 C5 C6 C7 12.2(5) . . . . ?
C4 C5 C6 C7 -170.3(4) . . . . ?
N1 C6 C7 C8 2.3(5) . . . . ?
C5 C6 C7 C8 179.9(3) . . . . ?
C6 C7 C8 C7 -1.1(2) . . . 10_544 ?
C6 C7 C8 C9 178.9(2) . . . . ?
C7 C8 C9 C10 -11.1(3) . . . . ?
C7 C8 C9 C10 168.9(3) 10_544 . . . ?
C7 C8 C9 C10 168.9(3) . . . 10_544 ?
C7 C8 C9 C10 -11.1(3) 10_544 . . 10_544 ?
C10 C9 C10 C11 -0.8(3) 10_544 . . . ?
C8 C9 C10 C11 179.2(3) . . . . ?
C9 C10 C11 C12 1.5(6) . . . . ?
C10 C11 C12 C11 -0.7(3) . . . 10_544 ?
C10 C11 C12 N3 179.3(3) . . . . ?
C13' N3 C12 C11 -31.6(10) . . . . ?
C13' N3 C12 C11 148.4(10) 10_544 . . . ?
C13 N3 C12 C11 26.8(6) . . . . ?
C13 N3 C12 C11 -153.2(6) 10_544 . . . ?
C13' N3 C12 C11 148.4(10) . . . 10_544 ?
C13' N3 C12 C11 -31.6(10) 10_544 . . 10_544 ?
C13 N3 C12 C11 -153.2(6) . . . 10_544 ?
C13 N3 C12 C11 26.8(6) 10_544 . . 10_544 ?
C12 N3 C13 C14 -103.4(8) . . . . ?
C13' N3 C13 C14 2.1(9) . . . . ?
C13' N3 C13 C14 127.6(11) 10_544 . . . ?
C13 N3 C13 C14 76.6(8) 10_544 . . . ?
N3 C13 C14 O1 174.5(13) . . . . ?
C12 N3 C13' C14' 111.4(9) . . . . ?
C13' N3 C13' C14' -68.6(9) 10_544 . . . ?
C13 N3 C13' C14' 8.9(9) . . . . ?
C13 N3 C13' C14' -120.5(10) 10_544 . . . ?
N3 C13' C14' O1' -179(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.041


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_abjc16
_database_code_depnum_ccdc_archive 'CCDC 1020945'
_audit_update_record             
;
2015-03-17 deposited with the CCDC.
2015-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C71 H66.50 B2 F8 N7.50 O6 Zn'
_chemical_formula_weight         1359.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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                   15.4795(7)
_cell_length_b                   15.7780(7)
_cell_length_c                   16.7889(8)
_cell_angle_alpha                102.259(4)
_cell_angle_beta                 111.596(4)
_cell_angle_gamma                107.951(4)
_cell_volume                     3372.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5652
_cell_measurement_theta_min      3.3760
_cell_measurement_theta_max      23.9850

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1410
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8601
_exptl_absorpt_correction_T_max  0.8783
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19317
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         25.04
_reflns_number_total             11805
_reflns_number_gt                8518
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1646P)²+4.1340P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11805
_refine_ls_number_parameters     1074
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0901
_refine_ls_wR_factor_ref         0.2790
_refine_ls_wR_factor_gt          0.2532
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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 0.57967(4) 0.28616(4) 0.30651(4) 0.0392(2) Uani 1 1 d . . .
F1 F 0.8233(3) 0.1840(3) 0.8667(3) 0.0808(12) Uani 1 1 d . . .
F2 F 0.7532(3) 0.2440(3) 0.9460(3) 0.0797(11) Uani 1 1 d . . .
F3 F 0.9190(4) 0.3200(4) 0.9884(4) 0.131(2) Uani 1 1 d . . .
F4 F 0.8534(4) 0.1783(4) 1.0059(3) 0.1110(16) Uani 1 1 d . . .
F5 F 0.8995(4) 0.6204(5) 0.5225(4) 0.121(2) Uani 1 1 d . . .
F6 F 0.8202(4) 0.6945(4) 0.4460(4) 0.1242(19) Uani 1 1 d . . .
F7 F 0.7641(4) 0.6200(6) 0.5286(4) 0.152(3) Uani 1 1 d . . .
F8 F 0.9098(7) 0.7534(5) 0.6009(4) 0.196(4) Uani 1 1 d . . .
N1 N 0.4325(3) 0.2142(3) 0.1946(3) 0.0445(10) Uani 1 1 d . . .
N2 N 0.5333(3) 0.1356(3) 0.2910(3) 0.0444(10) Uani 1 1 d . . .
N3 N 0.5497(3) 0.3974(3) 0.2612(3) 0.0395(9) Uani 1 1 d . . .
N4 N 0.7198(3) 0.3513(3) 0.4227(3) 0.0359(9) Uani 1 1 d . A .
N5 N 0.6888(3) 0.2791(3) 0.2546(3) 0.0410(9) Uani 1 1 d . . .
N6 N 0.5439(3) 0.3323(3) 0.4192(3) 0.0445(10) Uani 1 1 d . . .
N7 N 0.6263(18) 0.9405(16) 0.0873(15) 0.145(8) Uani 0.50 1 d P . .
N8 N 0.1899(5) 0.3519(5) 0.9614(4) 0.0791(17) Uani 1 1 d . . .
O1 O -0.5659(3) -0.2444(4) -0.6696(3) 0.0763(13) Uani 1 1 d . . .
O2 O -0.7527(4) -0.4197(4) -0.7720(3) 0.0881(15) Uani 1 1 d . . .
O3 O -0.8549(5) -0.5989(5) -0.7747(4) 0.1014(18) Uani 1 1 d . . .
O4 O 1.734(2) 0.8153(17) 1.2750(19) 0.101(7) Uani 0.485(16) 1 d P A 1
O5 O 2.0025(17) 0.8560(14) 1.3623(14) 0.181(10) Uani 0.485(16) 1 d P A 1
O6 O 2.170(3) 0.905(3) 1.605(3) 0.24(2) Uani 0.485(16) 1 d P A 1
O4' O 1.741(2) 0.7797(19) 1.2550(17) 0.128(9) Uani 0.515(16) 1 d P A 2
O5' O 1.8720(14) 0.9865(16) 1.3751(14) 0.164(9) Uani 0.515(16) 1 d P A 2
O6' O 1.8079(11) 1.1229(12) 1.4791(16) 0.130(7) Uani 0.515(16) 1 d P A 2
B1 B 0.8422(5) 0.2325(5) 0.9549(5) 0.0590(17) Uani 1 1 d . . .
B2 B 0.8482(6) 0.6734(8) 0.5257(6) 0.082(3) Uani 1 1 d . . .
C1 C 0.3813(4) 0.1194(4) 0.1667(4) 0.0473(12) Uani 1 1 d . . .
C2 C 0.2833(4) 0.0702(4) 0.0944(4) 0.0575(15) Uani 1 1 d . . .
H2 H 0.2487 0.0042 0.0761 0.069 Uiso 1 1 calc R . .
C3 C 0.2362(4) 0.1209(4) 0.0486(4) 0.0608(16) Uani 1 1 d . . .
C4 C 0.2907(4) 0.2199(4) 0.0791(4) 0.0534(14) Uani 1 1 d . . .
H4 H 0.2615 0.2555 0.0503 0.064 Uiso 1 1 calc R . .
C5 C 0.3888(4) 0.2645(4) 0.1525(3) 0.0435(12) Uani 1 1 d . . .
C6 C 0.4405(4) 0.0742(4) 0.2205(4) 0.0461(12) Uani 1 1 d . . .
C7 C 0.4035(4) -0.0233(4) 0.1997(4) 0.0565(14) Uani 1 1 d . . .
H7 H 0.3394 -0.0647 0.1502 0.068 Uiso 1 1 calc R . .
C8 C 0.4637(5) -0.0581(4) 0.2538(4) 0.0590(15) Uani 1 1 d . . .
H8 H 0.4400 -0.1236 0.2412 0.071 Uiso 1 1 calc R . .
C9 C 0.5586(5) 0.0038(4) 0.3264(4) 0.0582(15) Uani 1 1 d . . .
H9 H 0.5996 -0.0187 0.3640 0.070 Uiso 1 1 calc R . .
C10 C 0.5911(4) 0.1001(4) 0.3415(4) 0.0514(13) Uani 1 1 d . . .
H10 H 0.6563 0.1423 0.3890 0.062 Uiso 1 1 calc R . .
C11 C 0.4561(4) 0.3696(4) 0.1920(3) 0.0399(11) Uani 1 1 d . . .
C12 C 0.4259(4) 0.4357(4) 0.1612(4) 0.0458(12) Uani 1 1 d . . .
H12 H 0.3611 0.4157 0.1127 0.055 Uiso 1 1 calc R . .
C13 C 0.4937(4) 0.5318(4) 0.2038(4) 0.0486(13) Uani 1 1 d . . .
H13 H 0.4747 0.5772 0.1843 0.058 Uiso 1 1 calc R . .
C14 C 0.5882(4) 0.5593(4) 0.2744(4) 0.0451(12) Uani 1 1 d . . .
H14 H 0.6344 0.6237 0.3038 0.054 Uiso 1 1 calc R . .
C15 C 0.6148(4) 0.4910(4) 0.3018(3) 0.0442(12) Uani 1 1 d . . .
H15 H 0.6797 0.5100 0.3497 0.053 Uiso 1 1 calc R . .
C16 C 0.1333(5) 0.0703(5) -0.0334(5) 0.0711(19) Uani 1 1 d . . .
C17 C 0.1090(5) -0.0159(5) -0.0999(5) 0.090(3) Uani 1 1 d . . .
H17 H 0.1550 -0.0438 -0.0886 0.108 Uiso 1 1 calc R . .
C18 C 0.0185(5) -0.0605(5) -0.1819(5) 0.095(3) Uani 1 1 d . . .
H18 H 0.0049 -0.1163 -0.2262 0.114 Uiso 1 1 calc R . .
C19 C -0.0525(5) -0.0200(5) -0.1971(5) 0.088(2) Uani 1 1 d . . .
C20 C -0.0312(5) 0.0616(5) -0.1298(5) 0.083(2) Uani 1 1 d . . .
H20 H -0.0796 0.0867 -0.1388 0.099 Uiso 1 1 calc R . .
C21 C 0.0613(5) 0.1076(5) -0.0482(5) 0.075(2) Uani 1 1 d . . .
H21 H 0.0745 0.1632 -0.0039 0.090 Uiso 1 1 calc R . .
C22 C -0.1445(6) -0.0673(6) -0.2885(6) 0.096(3) Uani 1 1 d . . .
H22 H -0.1495 -0.1211 -0.3291 0.115 Uiso 1 1 calc R . .
C23 C -0.2199(5) -0.0418(5) -0.3187(5) 0.076(2) Uani 1 1 d . . .
H23 H -0.2170 0.0110 -0.2787 0.092 Uiso 1 1 calc R . .
C24 C -0.3100(5) -0.0915(5) -0.4127(4) 0.0642(16) Uani 1 1 d . . .
C25 C -0.3081(5) -0.1491(5) -0.4871(5) 0.0745(19) Uani 1 1 d . . .
H25 H -0.2479 -0.1550 -0.4797 0.089 Uiso 1 1 calc R . .
C26 C -0.3944(5) -0.1969(5) -0.5709(5) 0.0723(18) Uani 1 1 d . . .
H26 H -0.3919 -0.2348 -0.6199 0.087 Uiso 1 1 calc R . .
C27 C -0.4842(5) -0.1899(5) -0.5837(4) 0.0624(16) Uani 1 1 d . . .
C28 C -0.4858(5) -0.1295(5) -0.5120(5) 0.0687(18) Uani 1 1 d . . .
H28 H -0.5454 -0.1218 -0.5209 0.082 Uiso 1 1 calc R . .
C29 C -0.3997(5) -0.0807(5) -0.4277(5) 0.0690(18) Uani 1 1 d . . .
H29 H -0.4016 -0.0400 -0.3800 0.083 Uiso 1 1 calc R . .
C30 C -0.6662(5) -0.2530(6) -0.6824(5) 0.077(2) Uani 1 1 d . . .
H30A H -0.6704 -0.1925 -0.6802 0.092 Uiso 1 1 calc R . .
H30B H -0.6782 -0.2695 -0.6338 0.092 Uiso 1 1 calc R . .
C31 C -0.7449(6) -0.3294(6) -0.7738(5) 0.085(2) Uani 1 1 d . . .
H31A H -0.8109 -0.3273 -0.7891 0.102 Uiso 1 1 calc R . .
H31B H -0.7259 -0.3182 -0.8209 0.102 Uiso 1 1 calc R . .
C32 C -0.8267(6) -0.4939(7) -0.8559(5) 0.091(3) Uani 1 1 d . . .
H32A H -0.8085 -0.4866 -0.9043 0.109 Uiso 1 1 calc R . .
H32B H -0.8931 -0.4924 -0.8723 0.109 Uiso 1 1 calc R . .
C33 C -0.8316(7) -0.5883(7) -0.8455(6) 0.106(3) Uani 1 1 d . . .
H33A H -0.8836 -0.6408 -0.9028 0.127 Uiso 1 1 calc R . .
H33B H -0.7661 -0.5906 -0.8325 0.127 Uiso 1 1 calc R . .
C34 C -0.8671(10) -0.6924(7) -0.7715(8) 0.140(4) Uani 1 1 d . . .
H34A H -0.9292 -0.7405 -0.8242 0.210 Uiso 1 1 calc R . .
H34B H -0.8707 -0.6955 -0.7163 0.210 Uiso 1 1 calc R . .
H34C H -0.8097 -0.7033 -0.7720 0.210 Uiso 1 1 calc R . .
C35 C 0.8032(3) 0.3499(3) 0.4168(3) 0.0362(10) Uani 1 1 d . . .
C36 C 0.8961(4) 0.3838(4) 0.4942(3) 0.0403(11) Uani 1 1 d . A .
H36 H 0.9537 0.3839 0.4885 0.048 Uiso 1 1 calc R . .
C37 C 0.9032(4) 0.4184(4) 0.5819(3) 0.0424(12) Uani 1 1 d . . .
C38 C 0.8155(4) 0.4200(4) 0.5858(3) 0.0403(11) Uani 1 1 d . A .
H38 H 0.8175 0.4433 0.6425 0.048 Uiso 1 1 calc R . .
C39 C 0.7259(4) 0.3870(4) 0.5058(3) 0.0395(11) Uani 1 1 d . . .
C40 C 0.7848(4) 0.3073(3) 0.3208(3) 0.0387(11) Uani 1 1 d . . .
C41 C 0.8606(4) 0.2970(4) 0.2994(4) 0.0533(14) Uani 1 1 d . . .
H41 H 0.9269 0.3175 0.3457 0.064 Uiso 1 1 calc R . .
C42 C 0.8355(5) 0.2558(5) 0.2083(4) 0.0662(17) Uani 1 1 d . . .
H42 H 0.8848 0.2473 0.1926 0.079 Uiso 1 1 calc R . .
C43 C 0.7375(5) 0.2274(5) 0.1408(4) 0.0630(16) Uani 1 1 d . . .
H43 H 0.7193 0.1998 0.0789 0.076 Uiso 1 1 calc R . .
C44 C 0.6665(5) 0.2410(4) 0.1673(4) 0.0527(14) Uani 1 1 d . . .
H44 H 0.6002 0.2225 0.1218 0.063 Uiso 1 1 calc R . .
C45 C 0.6275(4) 0.3842(4) 0.5019(3) 0.0415(11) Uani 1 1 d . A .
C46 C 0.6216(4) 0.4314(4) 0.5782(4) 0.0535(14) Uani 1 1 d . . .
H46 H 0.6799 0.4672 0.6349 0.064 Uiso 1 1 calc R A .
C47 C 0.5273(5) 0.4234(5) 0.5671(5) 0.0661(17) Uani 1 1 d . A .
H47 H 0.5213 0.4553 0.6168 0.079 Uiso 1 1 calc R . .
C48 C 0.4410(5) 0.3692(5) 0.4840(5) 0.0639(17) Uani 1 1 d . . .
H48 H 0.3765 0.3627 0.4770 0.077 Uiso 1 1 calc R A .
C49 C 0.4528(4) 0.3241(5) 0.4105(4) 0.0569(15) Uani 1 1 d . A .
H49 H 0.3950 0.2873 0.3536 0.068 Uiso 1 1 calc R . .
C50 C 0.997(12) 0.456(9) 0.674(11) 0.043(14) Uani 0.485(16) 1 d P A 1
C51 C 1.081(3) 0.440(2) 0.676(2) 0.045(6) Uani 0.485(16) 1 d P A 1
H51 H 1.0772 0.4044 0.6218 0.054 Uiso 0.485(16) 1 calc PR A 1
C52 C 1.1711(15) 0.4771(16) 0.7584(17) 0.045(5) Uani 0.485(16) 1 d P A 1
H52 H 1.2273 0.4665 0.7594 0.054 Uiso 0.485(16) 1 calc PR A 1
C53 C 1.1770(19) 0.5301(15) 0.8393(18) 0.044(4) Uani 0.485(16) 1 d P A 1
C54 C 1.0930(15) 0.5459(16) 0.8377(14) 0.057(5) Uani 0.485(16) 1 d P A 1
H54 H 1.0970 0.5814 0.8919 0.068 Uiso 0.485(16) 1 calc PR A 1
C55 C 1.003(2) 0.509(3) 0.755(3) 0.052(6) Uani 0.485(16) 1 d P A 1
H55 H 0.9468 0.5193 0.7542 0.063 Uiso 0.485(16) 1 calc PR A 1
C56 C 1.2743(12) 0.5788(12) 0.9263(12) 0.050(4) Uani 0.485(16) 1 d P A 1
H56 H 1.2706 0.6087 0.9783 0.060 Uiso 0.485(16) 1 calc PR A 1
C57 C 1.3665(13) 0.5850(14) 0.9394(14) 0.050(4) Uani 0.485(16) 1 d P A 1
H57 H 1.3727 0.5507 0.8909 0.060 Uiso 0.485(16) 1 calc PR A 1
C58 C 1.46(3) 0.65(3) 1.03(2) 0.06(3) Uani 0.485(16) 1 d P A 1
C59 C 1.463(9) 0.710(8) 1.103(9) 0.066(14) Uani 0.485(16) 1 d P A 1
H59 H 1.4035 0.7155 1.0972 0.079 Uiso 0.485(16) 1 calc PR A 1
C60 C 1.555(8) 0.765(8) 1.184(8) 0.069(16) Uani 0.485(16) 1 d P A 1
H60 H 1.5562 0.8074 1.2323 0.082 Uiso 0.485(16) 1 calc PR A 1
C61 C 1.64(2) 0.756(19) 1.192(16) 0.08(3) Uani 0.485(16) 1 d P A 1
C62 C 1.642(9) 0.692(7) 1.119(9) 0.073(15) Uani 0.485(16) 1 d P A 1
H62 H 1.7013 0.6861 1.1245 0.088 Uiso 0.485(16) 1 calc PR A 1
C63 C 1.550(7) 0.637(8) 1.038(9) 0.065(15) Uani 0.485(16) 1 d P A 1
H63 H 1.5486 0.5943 0.9894 0.078 Uiso 0.485(16) 1 calc PR A 1
C64 C 1.818(3) 0.793(3) 1.286(3) 0.126(11) Uani 0.485(16) 1 d P A 1
H64A H 1.8325 0.7981 1.2354 0.151 Uiso 0.485(16) 1 calc PR A 1
H64B H 1.7982 0.7271 1.2816 0.151 Uiso 0.485(16) 1 calc PR A 1
C65 C 1.916(3) 0.856(3) 1.376(2) 0.152(12) Uani 0.485(16) 1 d P A 1
H65A H 1.9221 0.9205 1.3951 0.182 Uiso 0.485(16) 1 calc PR A 1
H65B H 1.9147 0.8309 1.4237 0.182 Uiso 0.485(16) 1 calc PR A 1
C66 C 2.099(3) 0.886(3) 1.441(3) 0.191(17) Uani 0.485(16) 1 d P A 1
H66A H 2.1390 0.9544 1.4597 0.230 Uiso 0.485(16) 1 calc PR A 1
H66B H 2.1365 0.8524 1.4254 0.230 Uiso 0.485(16) 1 calc PR A 1
C67 C 2.080(9) 0.866(11) 1.519(10) 0.20(4) Uani 0.485(16) 1 d P A 1
H67A H 2.0322 0.8905 1.5266 0.234 Uiso 0.485(16) 1 calc PR A 1
H67B H 2.0478 0.7966 1.5026 0.234 Uiso 0.485(16) 1 calc PR A 1
C68 C 2.187(3) 0.981(4) 1.679(3) 0.24(2) Uani 0.485(16) 1 d P A 1
H68A H 2.2553 1.0307 1.7039 0.364 Uiso 0.485(16) 1 calc PR A 1
H68B H 2.1812 0.9580 1.7261 0.364 Uiso 0.485(16) 1 calc PR A 1
H68C H 2.1379 1.0065 1.6582 0.364 Uiso 0.485(16) 1 calc PR A 1
C50' C 1.005(11) 0.444(9) 0.663(10) 0.047(15) Uani 0.515(16) 1 d P A 2
C51' C 1.030(2) 0.510(3) 0.746(3) 0.047(5) Uani 0.515(16) 1 d P A 2
H51' H 0.9835 0.5341 0.7513 0.056 Uiso 0.515(16) 1 calc PR A 2
C52' C 1.1245(16) 0.5407(13) 0.8224(14) 0.050(4) Uani 0.515(16) 1 d P A 2
H52' H 1.1412 0.5849 0.8782 0.059 Uiso 0.515(16) 1 calc PR A 2
C53' C 1.1940(18) 0.5051(15) 0.8149(18) 0.046(5) Uani 0.515(16) 1 d P A 2
C54' C 1.1691(14) 0.4391(14) 0.7315(15) 0.051(4) Uani 0.515(16) 1 d P A 2
H54' H 1.2156 0.4153 0.7265 0.061 Uiso 0.515(16) 1 calc PR A 2
C55' C 1.075(3) 0.409(2) 0.655(2) 0.048(6) Uani 0.515(16) 1 d P A 2
H55' H 1.0579 0.3645 0.5996 0.058 Uiso 0.515(16) 1 calc PR A 2
C56' C 1.3004(13) 0.5432(10) 0.8905(10) 0.052(3) Uani 0.515(16) 1 d P A 2
H56' H 1.3409 0.5139 0.8796 0.062 Uiso 0.515(16) 1 calc PR A 2
C57' C 1.3426(16) 0.6104(12) 0.9676(11) 0.054(4) Uani 0.515(16) 1 d P A 2
H57' H 1.3005 0.6354 0.9814 0.065 Uiso 0.515(16) 1 calc PR A 2
C58' C 1.45(3) 0.65(3) 1.04(2) 0.06(3) Uani 0.515(16) 1 d P A 2
C59' C 1.481(8) 0.729(8) 1.119(8) 0.068(17) Uani 0.515(16) 1 d P A 2
H59' H 1.4320 0.7489 1.1240 0.082 Uiso 0.515(16) 1 calc PR A 2
C60' C 1.581(8) 0.772(8) 1.190(8) 0.077(19) Uani 0.515(16) 1 d P A 2
H60' H 1.5993 0.8220 1.2426 0.093 Uiso 0.515(16) 1 calc PR A 2
C61' C 1.654(18) 0.742(17) 1.182(14) 0.08(3) Uani 0.515(16) 1 d P A 2
C62' C 1.626(9) 0.668(7) 1.103(8) 0.076(16) Uani 0.515(16) 1 d P A 2
H62' H 1.6747 0.6472 1.0973 0.091 Uiso 0.515(16) 1 calc PR A 2
C63' C 1.526(7) 0.624(8) 1.032(8) 0.064(12) Uani 0.515(16) 1 d P A 2
H63' H 1.5074 0.5741 0.9787 0.077 Uiso 0.515(16) 1 calc PR A 2
C64' C 1.840(3) 0.834(3) 1.270(3) 0.144(13) Uani 0.515(16) 1 d P A 2
H64C H 1.8353 0.8636 1.2244 0.172 Uiso 0.515(16) 1 calc PR A 2
H64D H 1.8730 0.7920 1.2622 0.172 Uiso 0.515(16) 1 calc PR A 2
C65' C 1.906(3) 0.912(3) 1.366(2) 0.160(13) Uani 0.515(16) 1 d P A 2
H65C H 1.9038 0.8844 1.4120 0.192 Uiso 0.515(16) 1 calc PR A 2
H65D H 1.9772 0.9395 1.3777 0.192 Uiso 0.515(16) 1 calc PR A 2
C66' C 1.932(3) 1.065(3) 1.461(3) 0.177(16) Uani 0.515(16) 1 d P A 2
H66C H 2.0028 1.0928 1.4728 0.213 Uiso 0.515(16) 1 calc PR A 2
H66D H 1.9297 1.0432 1.5102 0.213 Uiso 0.515(16) 1 calc PR A 2
C67' C 1.889(6) 1.140(10) 1.457(8) 0.17(2) Uani 0.515(16) 1 d P A 2
H67C H 1.9436 1.2024 1.4993 0.199 Uiso 0.515(16) 1 calc PR A 2
H67D H 1.8650 1.1414 1.3954 0.199 Uiso 0.515(16) 1 calc PR A 2
C68' C 1.822(2) 1.1554(15) 1.5712(15) 0.134(10) Uani 0.515(16) 1 d P A 2
H68D H 1.8018 1.1014 1.5888 0.201 Uiso 0.515(16) 1 calc PR A 2
H68E H 1.7800 1.1890 1.5740 0.201 Uiso 0.515(16) 1 calc PR A 2
H68F H 1.8925 1.1978 1.6126 0.201 Uiso 0.515(16) 1 calc PR A 2
C69 C 0.557(2) 0.9565(18) 0.0567(19) 0.133(9) Uani 0.50 1 d P . .
C70 C 0.5000 1.0000 0.0000 0.135(7) Uani 1 2 d S . .
H70A H 0.5453 1.0651 0.0157 0.203 Uiso 0.50 1 d PR . .
H70B H 0.4432 0.9988 0.0112 0.203 Uiso 0.50 1 d PR . .
H70C H 0.4749 0.9644 -0.0639 0.203 Uiso 0.50 1 d PR . .
C71 C 0.1150(6) 0.3276(6) 0.9030(5) 0.076(2) Uani 1 1 d . . .
C72 C 0.0140(6) 0.2936(9) 0.8259(7) 0.125(4) Uani 1 1 d . . .
H72A H 0.0029 0.2400 0.7774 0.188 Uiso 1 1 calc R . .
H72B H 0.0095 0.3441 0.8038 0.188 Uiso 1 1 calc R . .
H72C H -0.0373 0.2740 0.8457 0.188 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N4 2.055(4) . ?
Zn1 N1 2.087(4) . ?
Zn1 N3 2.165(4) . ?
Zn1 N2 2.185(4) . ?
Zn1 N5 2.186(4) . ?
Zn1 N6 2.203(4) . ?
F1 B1 1.388(8) . ?
F2 B1 1.403(8) . ?
F3 B1 1.341(8) . ?
F4 B1 1.338(9) . ?
F5 B2 1.324(9) . ?
F6 B2 1.393(11) . ?
F7 B2 1.339(11) . ?
F8 B2 1.339(10) . ?
N1 C1 1.336(7) . ?
N1 C5 1.344(6) . ?
N2 C10 1.337(7) . ?
N2 C6 1.345(6) . ?
N3 C11 1.339(6) . ?
N3 C15 1.345(6) . ?
N4 C35 1.337(6) . ?
N4 C39 1.346(6) . ?
N5 C44 1.325(7) . ?
N5 C40 1.345(6) . ?
N6 C49 1.324(7) . ?
N6 C45 1.347(6) . ?
N7 C69 1.14(3) . ?
N8 C71 1.087(8) . ?
O1 C27 1.371(8) . ?
O1 C30 1.445(8) . ?
O2 C32 1.397(9) . ?
O2 C31 1.402(10) . ?
O3 C33 1.390(10) . ?
O3 C34 1.443(12) . ?
O4 C61 1.4(3) . ?
O4 C64 1.41(5) . ?
O5 C66 1.42(4) . ?
O5 C65 1.43(5) . ?
O6 C68 1.41(6) . ?
O6 C67 1.42(9) . ?
O4' C61' 1.3(2) . ?
O4' C64' 1.40(5) . ?
O5' C66' 1.42(4) . ?
O5' C65' 1.43(4) . ?
O6' C67' 1.40(15) . ?
O6' C68' 1.43(3) . ?
C1 C2 1.378(7) . ?
C1 C6 1.494(8) . ?
C2 C3 1.404(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.394(8) . ?
C3 C16 1.485(8) . ?
C4 C5 1.383(7) . ?
C4 H4 0.9300 . ?
C5 C11 1.495(7) . ?
C6 C7 1.377(8) . ?
C7 C8 1.377(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.375(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.377(8) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.387(7) . ?
C12 C13 1.385(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.359(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.374(7) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.383(9) . ?
C16 C17 1.403(9) . ?
C17 C18 1.383(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.406(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.376(10) . ?
C19 C22 1.480(9) . ?
C20 C21 1.395(9) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.311(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.494(9) . ?
C23 H23 0.9300 . ?
C24 C29 1.388(9) . ?
C24 C25 1.395(10) . ?
C25 C26 1.370(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.370(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.379(10) . ?
C28 C29 1.374(9) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.491(10) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.517(13) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.378(7) . ?
C35 C40 1.488(7) . ?
C36 C37 1.408(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.390(7) . ?
C37 C50' 1.51(16) . ?
C37 C50 1.51(17) . ?
C38 C39 1.373(7) . ?
C38 H38 0.9300 . ?
C39 C45 1.486(6) . ?
C40 C41 1.391(7) . ?
C41 C42 1.377(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.374(9) . ?
C42 H42 0.9300 . ?
C43 C44 1.385(8) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.389(7) . ?
C46 C47 1.363(8) . ?
C46 H46 0.9300 . ?
C47 C48 1.371(9) . ?
C47 H47 0.9300 . ?
C48 C49 1.391(9) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C51 1.39(11) . ?
C50 C55 1.39(11) . ?
C51 C52 1.39(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.39(2) . ?
C52 H52 0.9300 . ?
C53 C54 1.39(2) . ?
C53 C56 1.48(3) . ?
C54 C55 1.39(5) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 C57 1.33(3) . ?
C56 H56 0.9300 . ?
C57 C58 1.5(4) . ?
C57 H57 0.9300 . ?
C58 C63 1.4(4) . ?
C58 C59 1.4(3) . ?
C59 C60 1.39(15) . ?
C59 H59 0.9300 . ?
C60 C61 1.4(2) . ?
C60 H60 0.9300 . ?
C61 C62 1.4(2) . ?
C62 C63 1.39(15) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 C65 1.52(5) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C67 1.53(17) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C50' C51' 1.39(11) . ?
C50' C55' 1.39(10) . ?
C51' C52' 1.39(4) . ?
C51' H51' 0.9300 . ?
C52' C53' 1.39(2) . ?
C52' H52' 0.9300 . ?
C53' C54' 1.39(2) . ?
C53' C56' 1.49(3) . ?
C54' C55' 1.39(5) . ?
C54' H54' 0.9300 . ?
C55' H55' 0.9300 . ?
C56' C57' 1.26(3) . ?
C56' H56' 0.9300 . ?
C57' C58' 1.5(4) . ?
C57' H57' 0.9300 . ?
C58' C59' 1.4(3) . ?
C58' C63' 1.4(3) . ?
C59' C60' 1.39(15) . ?
C59' H59' 0.9300 . ?
C60' C61' 1.4(2) . ?
C60' H60' 0.9300 . ?
C61' C62' 1.4(2) . ?
C62' C63' 1.39(15) . ?
C62' H62' 0.9300 . ?
C63' H63' 0.9300 . ?
C64' C65' 1.53(5) . ?
C64' H64C 0.9700 . ?
C64' H64D 0.9700 . ?
C65' H65C 0.9700 . ?
C65' H65D 0.9700 . ?
C66' C67' 1.53(14) . ?
C66' H66C 0.9700 . ?
C66' H66D 0.9700 . ?
C67' H67C 0.9700 . ?
C67' H67D 0.9700 . ?
C68' H68D 0.9600 . ?
C68' H68E 0.9600 . ?
C68' H68F 0.9600 . ?
C69 C70 1.48(3) . ?
C70 C69 1.48(3) 2_675 ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 C72 1.451(11) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Zn1 N1 175.28(16) . . ?
N4 Zn1 N3 107.42(15) . . ?
N1 Zn1 N3 75.62(16) . . ?
N4 Zn1 N2 101.92(15) . . ?
N1 Zn1 N2 75.06(16) . . ?
N3 Zn1 N2 150.65(16) . . ?
N4 Zn1 N5 75.71(15) . . ?
N1 Zn1 N5 107.71(16) . . ?
N3 Zn1 N5 97.49(15) . . ?
N2 Zn1 N5 90.29(16) . . ?
N4 Zn1 N6 75.97(15) . . ?
N1 Zn1 N6 100.67(16) . . ?
N3 Zn1 N6 89.02(15) . . ?
N2 Zn1 N6 97.47(16) . . ?
N5 Zn1 N6 151.61(16) . . ?
C1 N1 C5 120.3(4) . . ?
C1 N1 Zn1 120.3(3) . . ?
C5 N1 Zn1 119.4(3) . . ?
C10 N2 C6 118.4(5) . . ?
C10 N2 Zn1 125.8(3) . . ?
C6 N2 Zn1 115.7(3) . . ?
C11 N3 C15 119.3(4) . . ?
C11 N3 Zn1 115.9(3) . . ?
C15 N3 Zn1 124.6(3) . . ?
C35 N4 C39 119.8(4) . . ?
C35 N4 Zn1 120.0(3) . . ?
C39 N4 Zn1 119.9(3) . . ?
C44 N5 C40 119.0(4) . . ?
C44 N5 Zn1 126.3(4) . . ?
C40 N5 Zn1 114.3(3) . . ?
C49 N6 C45 119.4(5) . . ?
C49 N6 Zn1 126.4(4) . . ?
C45 N6 Zn1 113.7(3) . . ?
C27 O1 C30 117.7(6) . . ?
C32 O2 C31 112.5(6) . . ?
C33 O3 C34 109.5(8) . . ?
C61 O4 C64 114(8) . . ?
C66 O5 C65 119(3) . . ?
C68 O6 C67 122(8) . . ?
C61' O4' C64' 131(10) . . ?
C66' O5' C65' 115(2) . . ?
C67' O6' C68' 124(5) . . ?
F4 B1 F3 117.0(6) . . ?
F4 B1 F1 110.2(6) . . ?
F3 B1 F1 108.8(6) . . ?
F4 B1 F2 105.8(6) . . ?
F3 B1 F2 107.9(6) . . ?
F1 B1 F2 106.6(5) . . ?
F5 B2 F8 107.8(7) . . ?
F5 B2 F7 106.4(9) . . ?
F8 B2 F7 112.6(8) . . ?
F5 B2 F6 108.9(7) . . ?
F8 B2 F6 111.0(9) . . ?
F7 B2 F6 109.9(7) . . ?
N1 C1 C2 121.6(5) . . ?
N1 C1 C6 113.8(4) . . ?
C2 C1 C6 124.6(5) . . ?
C1 C2 C3 119.1(5) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 118.3(5) . . ?
C4 C3 C16 120.5(6) . . ?
C2 C3 C16 121.1(6) . . ?
C5 C4 C3 119.3(5) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 121.2(5) . . ?
N1 C5 C11 113.7(4) . . ?
C4 C5 C11 125.1(5) . . ?
N2 C6 C7 122.1(5) . . ?
N2 C6 C1 115.1(5) . . ?
C7 C6 C1 122.8(5) . . ?
C6 C7 C8 118.5(5) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
C9 C8 C7 120.2(6) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 117.8(5) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 H9 121.1 . . ?
N2 C10 C9 123.0(5) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
N3 C11 C12 121.0(5) . . ?
N3 C11 C5 115.4(4) . . ?
C12 C11 C5 123.7(5) . . ?
C13 C12 C11 119.1(5) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C14 C13 C12 119.5(5) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 119.2(5) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
N3 C15 C14 122.0(5) . . ?
N3 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C21 C16 C17 118.6(6) . . ?
C21 C16 C3 121.8(6) . . ?
C17 C16 C3 119.6(6) . . ?
C18 C17 C16 121.7(7) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 118.9(7) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C20 C19 C18 119.3(6) . . ?
C20 C19 C22 124.3(7) . . ?
C18 C19 C22 116.3(7) . . ?
C19 C20 C21 121.5(6) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C16 C21 C20 119.8(6) . . ?
C16 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C19 127.2(8) . . ?
C23 C22 H22 116.4 . . ?
C19 C22 H22 116.4 . . ?
C22 C23 C24 124.7(7) . . ?
C22 C23 H23 117.7 . . ?
C24 C23 H23 117.7 . . ?
C29 C24 C25 118.0(6) . . ?
C29 C24 C23 119.4(7) . . ?
C25 C24 C23 122.6(6) . . ?
C26 C25 C24 120.3(7) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 121.1(7) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 O1 115.3(7) . . ?
C26 C27 C28 119.1(6) . . ?
O1 C27 C28 125.6(6) . . ?
C29 C28 C27 120.4(6) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C24 120.8(7) . . ?
C28 C29 H29 119.6 . . ?
C24 C29 H29 119.6 . . ?
O1 C30 C31 108.5(7) . . ?
O1 C30 H30A 110.0 . . ?
C31 C30 H30A 110.0 . . ?
O1 C30 H30B 110.0 . . ?
C31 C30 H30B 110.0 . . ?
H30A C30 H30B 108.4 . . ?
O2 C31 C30 110.3(6) . . ?
O2 C31 H31A 109.6 . . ?
C30 C31 H31A 109.6 . . ?
O2 C31 H31B 109.6 . . ?
C30 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
O2 C32 C33 108.2(7) . . ?
O2 C32 H32A 110.1 . . ?
C33 C32 H32A 110.1 . . ?
O2 C32 H32B 110.1 . . ?
C33 C32 H32B 110.1 . . ?
H32A C32 H32B 108.4 . . ?
O3 C33 C32 110.9(8) . . ?
O3 C33 H33A 109.5 . . ?
C32 C33 H33A 109.5 . . ?
O3 C33 H33B 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 108.0 . . ?
O3 C34 H34A 109.5 . . ?
O3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C35 C36 121.7(4) . . ?
N4 C35 C40 113.9(4) . . ?
C36 C35 C40 124.4(4) . . ?
C35 C36 C37 119.4(4) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C38 C37 C36 117.6(4) . . ?
C38 C37 C50' 127(4) . . ?
C36 C37 C50' 116(4) . . ?
C38 C37 C50 115(4) . . ?
C36 C37 C50 127(4) . . ?
C50' C37 C50 12(6) . . ?
C39 C38 C37 119.9(4) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
N4 C39 C38 121.6(4) . . ?
N4 C39 C45 113.9(4) . . ?
C38 C39 C45 124.5(4) . . ?
N5 C40 C41 121.4(4) . . ?
N5 C40 C35 115.3(4) . . ?
C41 C40 C35 123.3(5) . . ?
C42 C41 C40 118.8(5) . . ?
C42 C41 H41 120.6 . . ?
C40 C41 H41 120.6 . . ?
C43 C42 C41 119.7(6) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C44 118.2(5) . . ?
C42 C43 H43 120.9 . . ?
C44 C43 H43 120.9 . . ?
N5 C44 C43 122.9(5) . . ?
N5 C44 H44 118.6 . . ?
C43 C44 H44 118.6 . . ?
N6 C45 C46 121.9(5) . . ?
N6 C45 C39 115.6(4) . . ?
C46 C45 C39 122.5(5) . . ?
C47 C46 C45 117.6(6) . . ?
C47 C46 H46 121.2 . . ?
C45 C46 H46 121.2 . . ?
C46 C47 C48 121.3(6) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C47 C48 C49 117.9(5) . . ?
C47 C48 H48 121.0 . . ?
C49 C48 H48 121.0 . . ?
N6 C49 C48 121.9(6) . . ?
N6 C49 H49 119.1 . . ?
C48 C49 H49 119.1 . . ?
C51 C50 C55 120(10) . . ?
C51 C50 C37 118(8) . . ?
C55 C50 C37 122(8) . . ?
C50 C51 C52 120(7) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C53 C52 C51 120(2) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 120.0(18) . . ?
C52 C53 C56 122(2) . . ?
C54 C53 C56 118(2) . . ?
C55 C54 C53 120(2) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C50 C55 C54 120(7) . . ?
C50 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C57 C56 C53 128(2) . . ?
C57 C56 H56 116.1 . . ?
C53 C56 H56 116.1 . . ?
C56 C57 C58 122(10) . . ?
C56 C57 H57 119.1 . . ?
C58 C57 H57 119.1 . . ?
C63 C58 C59 120(10) . . ?
C63 C58 C57 116(10) . . ?
C59 C58 C57 124(10) . . ?
C60 C59 C58 120(10) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C61 C60 C59 120(10) . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C61 C62 120(10) . . ?
C60 C61 O4 117(10) . . ?
C62 C61 O4 123(10) . . ?
C63 C62 C61 120(10) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C63 C58 120(10) . . ?
C62 C63 H63 119.9 . . ?
C58 C63 H63 119.9 . . ?
O4 C64 C65 116(4) . . ?
O4 C64 H64A 108.3 . . ?
C65 C64 H64A 108.3 . . ?
O4 C64 H64B 108.3 . . ?
C65 C64 H64B 108.3 . . ?
H64A C64 H64B 107.4 . . ?
O5 C65 C64 109(4) . . ?
O5 C65 H65A 109.8 . . ?
C64 C65 H65A 109.8 . . ?
O5 C65 H65B 109.8 . . ?
C64 C65 H65B 109.8 . . ?
H65A C65 H65B 108.3 . . ?
O5 C66 C67 109(6) . . ?
O5 C66 H66A 109.8 . . ?
C67 C66 H66A 109.8 . . ?
O5 C66 H66B 109.8 . . ?
C67 C66 H66B 109.8 . . ?
H66A C66 H66B 108.3 . . ?
O6 C67 C66 114(10) . . ?
O6 C67 H67A 108.7 . . ?
C66 C67 H67A 108.7 . . ?
O6 C67 H67B 108.7 . . ?
C66 C67 H67B 108.7 . . ?
H67A C67 H67B 107.6 . . ?
C51' C50' C55' 120(10) . . ?
C51' C50' C37 117(6) . . ?
C55' C50' C37 123(9) . . ?
C52' C51' C50' 120(6) . . ?
C52' C51' H51' 120.0 . . ?
C50' C51' H51' 120.0 . . ?
C53' C52' C51' 120.0(19) . . ?
C53' C52' H52' 120.0 . . ?
C51' C52' H52' 120.0 . . ?
C52' C53' C54' 120.0(18) . . ?
C52' C53' C56' 122(2) . . ?
C54' C53' C56' 117.3(19) . . ?
C53' C54' C55' 120.0(19) . . ?
C53' C54' H54' 120.0 . . ?
C55' C54' H54' 120.0 . . ?
C54' C55' C50' 120(7) . . ?
C54' C55' H55' 120.0 . . ?
C50' C55' H55' 120.0 . . ?
C57' C56' C53' 128(2) . . ?
C57' C56' H56' 116.0 . . ?
C53' C56' H56' 116.0 . . ?
C56' C57' C58' 127(10) . . ?
C56' C57' H57' 116.3 . . ?
C58' C57' H57' 116.3 . . ?
C59' C58' C63' 120(10) . . ?
C59' C58' C57' 116(10) . . ?
C63' C58' C57' 124(10) . . ?
C58' C59' C60' 120(10) . . ?
C58' C59' H59' 120.1 . . ?
C60' C59' H59' 120.1 . . ?
C61' C60' C59' 120(10) . . ?
C61' C60' H60' 120.0 . . ?
C59' C60' H60' 120.0 . . ?
O4' C61' C60' 115(10) . . ?
O4' C61' C62' 124(10) . . ?
C60' C61' C62' 120(10) . . ?
C61' C62' C63' 120(10) . . ?
C61' C62' H62' 120.0 . . ?
C63' C62' H62' 120.0 . . ?
C58' C63' C62' 120(10) . . ?
C58' C63' H63' 120.1 . . ?
C62' C63' H63' 120.1 . . ?
O4' C64' C65' 113(4) . . ?
O4' C64' H64C 109.1 . . ?
C65' C64' H64C 109.1 . . ?
O4' C64' H64D 109.1 . . ?
C65' C64' H64D 109.1 . . ?
H64C C64' H64D 107.8 . . ?
O5' C65' C64' 111(3) . . ?
O5' C65' H65C 109.4 . . ?
C64' C65' H65C 109.4 . . ?
O5' C65' H65D 109.4 . . ?
C64' C65' H65D 109.4 . . ?
H65C C65' H65D 108.0 . . ?
O5' C66' C67' 109(4) . . ?
O5' C66' H66C 109.9 . . ?
C67' C66' H66C 109.9 . . ?
O5' C66' H66D 109.9 . . ?
C67' C66' H66D 109.9 . . ?
H66C C66' H66D 108.3 . . ?
O6' C67' C66' 114(9) . . ?
O6' C67' H67C 108.8 . . ?
C66' C67' H67C 108.8 . . ?
O6' C67' H67D 108.8 . . ?
C66' C67' H67D 108.8 . . ?
H67C C67' H67D 107.7 . . ?
O6' C68' H68D 109.5 . . ?
O6' C68' H68E 109.5 . . ?
H68D C68' H68E 109.5 . . ?
O6' C68' H68F 109.5 . . ?
H68D C68' H68F 109.5 . . ?
H68E C68' H68F 109.5 . . ?
N7 C69 C70 152(3) . . ?
C69 C70 C69 180.000(7) . 2_675 ?
C69 C70 H70A 109.3 . . ?
C69 C70 H70A 70.7 2_675 . ?
C69 C70 H70B 109.9 . . ?
C69 C70 H70B 70.1 2_675 . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.2 . . ?
C69 C70 H70C 70.8 2_675 . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N8 C71 C72 178.7(9) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Zn1 N1 C1 -50(2) . . . . ?
N3 Zn1 N1 C1 179.0(4) . . . . ?
N2 Zn1 N1 C1 0.2(4) . . . . ?
N5 Zn1 N1 C1 85.6(4) . . . . ?
N6 Zn1 N1 C1 -94.8(4) . . . . ?
N4 Zn1 N1 C5 127.8(18) . . . . ?
N3 Zn1 N1 C5 -2.8(4) . . . . ?
N2 Zn1 N1 C5 178.4(4) . . . . ?
N5 Zn1 N1 C5 -96.2(4) . . . . ?
N6 Zn1 N1 C5 83.4(4) . . . . ?
N4 Zn1 N2 C10 -6.3(5) . . . . ?
N1 Zn1 N2 C10 177.4(5) . . . . ?
N3 Zn1 N2 C10 175.1(4) . . . . ?
N5 Zn1 N2 C10 69.1(5) . . . . ?
N6 Zn1 N2 C10 -83.5(5) . . . . ?
N4 Zn1 N2 C6 177.9(4) . . . . ?
N1 Zn1 N2 C6 1.7(4) . . . . ?
N3 Zn1 N2 C6 -0.7(6) . . . . ?
N5 Zn1 N2 C6 -106.6(4) . . . . ?
N6 Zn1 N2 C6 100.8(4) . . . . ?
N4 Zn1 N3 C11 -172.8(3) . . . . ?
N1 Zn1 N3 C11 3.5(3) . . . . ?
N2 Zn1 N3 C11 5.8(5) . . . . ?
N5 Zn1 N3 C11 109.9(3) . . . . ?
N6 Zn1 N3 C11 -97.8(3) . . . . ?
N4 Zn1 N3 C15 2.2(4) . . . . ?
N1 Zn1 N3 C15 178.5(4) . . . . ?
N2 Zn1 N3 C15 -179.2(3) . . . . ?
N5 Zn1 N3 C15 -75.1(4) . . . . ?
N6 Zn1 N3 C15 77.2(4) . . . . ?
N1 Zn1 N4 C35 129.5(18) . . . . ?
N3 Zn1 N4 C35 -101.0(4) . . . . ?
N2 Zn1 N4 C35 79.7(4) . . . . ?
N5 Zn1 N4 C35 -7.5(3) . . . . ?
N6 Zn1 N4 C35 174.6(4) . . . . ?
N1 Zn1 N4 C39 -44(2) . . . . ?
N3 Zn1 N4 C39 85.7(4) . . . . ?
N2 Zn1 N4 C39 -93.6(4) . . . . ?
N5 Zn1 N4 C39 179.2(4) . . . . ?
N6 Zn1 N4 C39 1.2(4) . . . . ?
N4 Zn1 N5 C44 -179.8(5) . . . . ?
N1 Zn1 N5 C44 3.5(5) . . . . ?
N3 Zn1 N5 C44 -73.7(5) . . . . ?
N2 Zn1 N5 C44 77.9(5) . . . . ?
N6 Zn1 N5 C44 -175.6(4) . . . . ?
N4 Zn1 N5 C40 7.9(3) . . . . ?
N1 Zn1 N5 C40 -168.7(3) . . . . ?
N3 Zn1 N5 C40 114.1(3) . . . . ?
N2 Zn1 N5 C40 -94.3(4) . . . . ?
N6 Zn1 N5 C40 12.1(6) . . . . ?
N4 Zn1 N6 C49 176.1(5) . . . . ?
N1 Zn1 N6 C49 -7.3(5) . . . . ?
N3 Zn1 N6 C49 67.8(5) . . . . ?
N2 Zn1 N6 C49 -83.5(5) . . . . ?
N5 Zn1 N6 C49 171.9(4) . . . . ?
N4 Zn1 N6 C45 5.1(3) . . . . ?
N1 Zn1 N6 C45 -178.3(3) . . . . ?
N3 Zn1 N6 C45 -103.2(4) . . . . ?
N2 Zn1 N6 C45 105.6(4) . . . . ?
N5 Zn1 N6 C45 0.9(6) . . . . ?
C5 N1 C1 C2 0.4(8) . . . . ?
Zn1 N1 C1 C2 178.6(4) . . . . ?
C5 N1 C1 C6 -180.0(5) . . . . ?
Zn1 N1 C1 C6 -1.7(6) . . . . ?
N1 C1 C2 C3 0.3(9) . . . . ?
C6 C1 C2 C3 -179.3(6) . . . . ?
C1 C2 C3 C4 -0.6(9) . . . . ?
C1 C2 C3 C16 176.2(6) . . . . ?
C2 C3 C4 C5 0.3(9) . . . . ?
C16 C3 C4 C5 -176.5(6) . . . . ?
C1 N1 C5 C4 -0.7(8) . . . . ?
Zn1 N1 C5 C4 -179.0(4) . . . . ?
C1 N1 C5 C11 180.0(4) . . . . ?
Zn1 N1 C5 C11 1.8(6) . . . . ?
C3 C4 C5 N1 0.4(8) . . . . ?
C3 C4 C5 C11 179.6(5) . . . . ?
C10 N2 C6 C7 0.6(8) . . . . ?
Zn1 N2 C6 C7 176.7(4) . . . . ?
C10 N2 C6 C1 -179.1(5) . . . . ?
Zn1 N2 C6 C1 -3.1(6) . . . . ?
N1 C1 C6 N2 3.1(7) . . . . ?
C2 C1 C6 N2 -177.2(5) . . . . ?
N1 C1 C6 C7 -176.6(5) . . . . ?
C2 C1 C6 C7 3.1(9) . . . . ?
N2 C6 C7 C8 0.7(9) . . . . ?
C1 C6 C7 C8 -179.6(5) . . . . ?
C6 C7 C8 C9 -0.4(9) . . . . ?
C7 C8 C9 C10 -1.0(9) . . . . ?
C6 N2 C10 C9 -2.2(8) . . . . ?
Zn1 N2 C10 C9 -177.8(4) . . . . ?
C8 C9 C10 N2 2.4(9) . . . . ?
C15 N3 C11 C12 0.5(7) . . . . ?
Zn1 N3 C11 C12 175.8(4) . . . . ?
C15 N3 C11 C5 -179.0(4) . . . . ?
Zn1 N3 C11 C5 -3.7(5) . . . . ?
N1 C5 C11 N3 1.4(6) . . . . ?
C4 C5 C11 N3 -177.9(5) . . . . ?
N1 C5 C11 C12 -178.1(5) . . . . ?
C4 C5 C11 C12 2.6(8) . . . . ?
N3 C11 C12 C13 -0.7(7) . . . . ?
C5 C11 C12 C13 178.8(5) . . . . ?
C11 C12 C13 C14 0.3(8) . . . . ?
C12 C13 C14 C15 0.3(8) . . . . ?
C11 N3 C15 C14 0.1(7) . . . . ?
Zn1 N3 C15 C14 -174.8(4) . . . . ?
C13 C14 C15 N3 -0.5(8) . . . . ?
C4 C3 C16 C21 -41.6(11) . . . . ?
C2 C3 C16 C21 141.7(8) . . . . ?
C4 C3 C16 C17 135.8(8) . . . . ?
C2 C3 C16 C17 -40.9(11) . . . . ?
C21 C16 C17 C18 4.3(14) . . . . ?
C3 C16 C17 C18 -173.1(8) . . . . ?
C16 C17 C18 C19 -2.4(15) . . . . ?
C17 C18 C19 C20 -1.1(15) . . . . ?
C17 C18 C19 C22 176.0(9) . . . . ?
C18 C19 C20 C21 2.8(14) . . . . ?
C22 C19 C20 C21 -174.1(9) . . . . ?
C17 C16 C21 C20 -2.6(12) . . . . ?
C3 C16 C21 C20 174.8(7) . . . . ?
C19 C20 C21 C16 -0.9(13) . . . . ?
C20 C19 C22 C23 -1.9(16) . . . . ?
C18 C19 C22 C23 -179.0(10) . . . . ?
C19 C22 C23 C24 178.7(8) . . . . ?
C22 C23 C24 C29 158.5(8) . . . . ?
C22 C23 C24 C25 -21.4(12) . . . . ?
C29 C24 C25 C26 -3.1(11) . . . . ?
C23 C24 C25 C26 176.8(7) . . . . ?
C24 C25 C26 C27 -0.3(11) . . . . ?
C25 C26 C27 O1 -177.4(6) . . . . ?
C25 C26 C27 C28 3.5(10) . . . . ?
C30 O1 C27 C26 169.5(6) . . . . ?
C30 O1 C27 C28 -11.4(9) . . . . ?
C26 C27 C28 C29 -3.2(10) . . . . ?
O1 C27 C28 C29 177.8(6) . . . . ?
C27 C28 C29 C24 -0.3(10) . . . . ?
C25 C24 C29 C28 3.5(10) . . . . ?
C23 C24 C29 C28 -176.5(6) . . . . ?
C27 O1 C30 C31 -169.1(6) . . . . ?
C32 O2 C31 C30 179.1(6) . . . . ?
O1 C30 C31 O2 70.7(8) . . . . ?
C31 O2 C32 C33 -178.0(7) . . . . ?
C34 O3 C33 C32 175.4(8) . . . . ?
O2 C32 C33 O3 58.0(9) . . . . ?
C39 N4 C35 C36 0.3(7) . . . . ?
Zn1 N4 C35 C36 -173.1(4) . . . . ?
C39 N4 C35 C40 179.2(4) . . . . ?
Zn1 N4 C35 C40 5.8(5) . . . . ?
N4 C35 C36 C37 1.9(7) . . . . ?
C40 C35 C36 C37 -176.9(5) . . . . ?
C35 C36 C37 C38 -2.5(7) . . . . ?
C35 C36 C37 C50' 174(5) . . . . ?
C35 C36 C37 C50 178(6) . . . . ?
C36 C37 C38 C39 1.1(8) . . . . ?
C50' C37 C38 C39 -175(6) . . . . ?
C50 C37 C38 C39 -179(6) . . . . ?
C35 N4 C39 C38 -1.8(7) . . . . ?
Zn1 N4 C39 C38 171.6(4) . . . . ?
C35 N4 C39 C45 179.9(4) . . . . ?
Zn1 N4 C39 C45 -6.8(6) . . . . ?
C37 C38 C39 N4 1.1(8) . . . . ?
C37 C38 C39 C45 179.2(5) . . . . ?
C44 N5 C40 C41 -0.2(8) . . . . ?
Zn1 N5 C40 C41 172.6(4) . . . . ?
C44 N5 C40 C35 179.6(5) . . . . ?
Zn1 N5 C40 C35 -7.5(5) . . . . ?
N4 C35 C40 N5 1.6(6) . . . . ?
C36 C35 C40 N5 -179.5(5) . . . . ?
N4 C35 C40 C41 -178.5(5) . . . . ?
C36 C35 C40 C41 0.4(8) . . . . ?
N5 C40 C41 C42 -0.8(8) . . . . ?
C35 C40 C41 C42 179.4(5) . . . . ?
C40 C41 C42 C43 1.1(10) . . . . ?
C41 C42 C43 C44 -0.4(10) . . . . ?
C40 N5 C44 C43 1.0(8) . . . . ?
Zn1 N5 C44 C43 -170.9(5) . . . . ?
C42 C43 C44 N5 -0.7(10) . . . . ?
C49 N6 C45 C46 -1.4(8) . . . . ?
Zn1 N6 C45 C46 170.3(4) . . . . ?
C49 N6 C45 C39 178.3(5) . . . . ?
Zn1 N6 C45 C39 -10.0(5) . . . . ?
N4 C39 C45 N6 11.1(7) . . . . ?
C38 C39 C45 N6 -167.2(5) . . . . ?
N4 C39 C45 C46 -169.2(5) . . . . ?
C38 C39 C45 C46 12.5(8) . . . . ?
N6 C45 C46 C47 0.2(9) . . . . ?
C39 C45 C46 C47 -179.4(5) . . . . ?
C45 C46 C47 C48 1.2(10) . . . . ?
C46 C47 C48 C49 -1.5(10) . . . . ?
C45 N6 C49 C48 1.2(8) . . . . ?
Zn1 N6 C49 C48 -169.4(4) . . . . ?
C47 C48 C49 N6 0.2(10) . . . . ?
C38 C37 C50 C51 168(7) . . . . ?
C36 C37 C50 C51 -12(14) . . . . ?
C50' C37 C50 C51 7(39) . . . . ?
C38 C37 C50 C55 -15(13) . . . . ?
C36 C37 C50 C55 164(7) . . . . ?
C50' C37 C50 C55 -177(58) . . . . ?
C55 C50 C51 C52 0(15) . . . . ?
C37 C50 C51 C52 177(6) . . . . ?
C50 C51 C52 C53 0(8) . . . . ?
C51 C52 C53 C54 0(4) . . . . ?
C51 C52 C53 C56 -174(3) . . . . ?
C52 C53 C54 C55 0(4) . . . . ?
C56 C53 C54 C55 174(2) . . . . ?
C51 C50 C55 C54 0(14) . . . . ?
C37 C50 C55 C54 -176(7) . . . . ?
C53 C54 C55 C50 0(8) . . . . ?
C52 C53 C56 C57 5(3) . . . . ?
C54 C53 C56 C57 -169.3(18) . . . . ?
C53 C56 C57 C58 173(21) . . . . ?
C56 C57 C58 C63 172(20) . . . . ?
C56 C57 C58 C59 -9(46) . . . . ?
C63 C58 C59 C60 0(46) . . . . ?
C57 C58 C59 C60 -178(26) . . . . ?
C58 C59 C60 C61 0(30) . . . . ?
C59 C60 C61 C62 0(29) . . . . ?
C59 C60 C61 O4 179(16) . . . . ?
C64 O4 C61 C60 170(14) . . . . ?
C64 O4 C61 C62 -11(27) . . . . ?
C60 C61 C62 C63 0(30) . . . . ?
O4 C61 C62 C63 -179(17) . . . . ?
C61 C62 C63 C58 0(32) . . . . ?
C59 C58 C63 C62 0(47) . . . . ?
C57 C58 C63 C62 179(20) . . . . ?
C61 O4 C64 C65 -180(13) . . . . ?
C66 O5 C65 C64 -162(3) . . . . ?
O4 C64 C65 O5 -154(3) . . . . ?
C65 O5 C66 C67 28(8) . . . . ?
C68 O6 C67 C66 111(11) . . . . ?
O5 C66 C67 O6 -171(8) . . . . ?
C38 C37 C50' C51' -28(12) . . . . ?
C36 C37 C50' C51' 156(6) . . . . ?
C50 C37 C50' C51' -7(40) . . . . ?
C38 C37 C50' C55' 155(7) . . . . ?
C36 C37 C50' C55' -21(12) . . . . ?
C50 C37 C50' C55' 176(58) . . . . ?
C55' C50' C51' C52' 0(13) . . . . ?
C37 C50' C51' C52' -177(5) . . . . ?
C50' C51' C52' C53' 0(7) . . . . ?
C51' C52' C53' C54' 0(3) . . . . ?
C51' C52' C53' C56' 173(2) . . . . ?
C52' C53' C54' C55' 0(4) . . . . ?
C56' C53' C54' C55' -173(3) . . . . ?
C53' C54' C55' C50' 0(8) . . . . ?
C51' C50' C55' C54' 0(13) . . . . ?
C37 C50' C55' C54' 177(6) . . . . ?
C52' C53' C56' C57' -1(3) . . . . ?
C54' C53' C56' C57' 171.7(18) . . . . ?
C53' C56' C57' C58' -174(20) . . . . ?
C56' C57' C58' C59' 179(15) . . . . ?
C56' C57' C58' C63' -2(45) . . . . ?
C63' C58' C59' C60' 0(41) . . . . ?
C57' C58' C59' C60' 179(20) . . . . ?
C58' C59' C60' C61' 0(27) . . . . ?
C64' O4' C61' C60' -121(14) . . . . ?
C64' O4' C61' C62' 66(25) . . . . ?
C59' C60' C61' O4' -173(15) . . . . ?
C59' C60' C61' C62' 0(26) . . . . ?
O4' C61' C62' C63' 172(17) . . . . ?
C60' C61' C62' C63' 0(26) . . . . ?
C59' C58' C63' C62' 0(43) . . . . ?
C57' C58' C63' C62' -179(22) . . . . ?
C61' C62' C63' C58' 0(29) . . . . ?
C61' O4' C64' C65' 144(12) . . . . ?
C66' O5' C65' C64' -177(3) . . . . ?
O4' C64' C65' O5' -70(4) . . . . ?
C65' O5' C66' C67' 177(6) . . . . ?
C68' O6' C67' C66' 87(8) . . . . ?
O5' C66' C67' O6' 85(8) . . . . ?
N7 C69 C70 C69 -172(100) . . . 2_675 ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.095
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_abjc21
_database_code_depnum_ccdc_archive 'CCDC 1020946'
_audit_update_record             
;
2015-03-17 deposited with the CCDC.
2015-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H52 B2 F8 N8 O5 Zn'
_chemical_formula_weight         1096.00

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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                   12.1579(9)
_cell_length_b                   14.2028(15)
_cell_length_c                   15.1132(16)
_cell_angle_alpha                89.697(9)
_cell_angle_beta                 82.362(8)
_cell_angle_gamma                71.041(8)
_cell_volume                     2444.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2804
_cell_measurement_theta_min      3.5050
_cell_measurement_theta_max      24.9380

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.34
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1132
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8066
_exptl_absorpt_correction_T_max  0.8243
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12172
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.1172
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         25.02
_reflns_number_total             8573
_reflns_number_gt                5948
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0781P)²+0.8386P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8573
_refine_ls_number_parameters     677
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0764
_refine_ls_wR_factor_ref         0.1984
_refine_ls_wR_factor_gt          0.1714
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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 0.75337(5) 0.46887(4) 0.73632(4) 0.0257(2) Uani 1 1 d . . .
F1 F 0.9117(3) 0.0668(2) 0.4365(2) 0.0390(8) Uani 1 1 d . . .
F2 F 0.8603(3) 0.0892(2) 0.2975(2) 0.0440(8) Uani 1 1 d . . .
F3 F 0.9198(3) 0.2031(2) 0.3620(3) 0.0580(10) Uani 1 1 d . . .
F4 F 1.0502(3) 0.0496(3) 0.3180(3) 0.0616(11) Uani 1 1 d . . .
F5 F 0.8127(4) 0.6243(4) 0.1702(2) 0.0803(14) Uani 1 1 d . . .
F6 F 0.7921(4) 0.5234(3) 0.2819(4) 0.0973(16) Uani 1 1 d . . .
F7 F 0.6384(3) 0.5994(3) 0.2091(2) 0.0658(11) Uani 1 1 d . . .
F8 F 0.7046(3) 0.6848(3) 0.3022(3) 0.0660(11) Uani 1 1 d . . .
N1 N 0.6868(4) 0.3856(3) 0.6594(3) 0.0242(9) Uani 1 1 d . . .
N2 N 0.5781(4) 0.5663(3) 0.7234(3) 0.0289(10) Uani 1 1 d . . .
N3 N 0.8987(3) 0.3271(3) 0.7053(3) 0.0227(9) Uani 1 1 d . . .
N4 N 0.4155(4) 0.0339(3) 0.3554(3) 0.0337(11) Uani 1 1 d . . .
N5 N 0.8407(4) 0.5463(3) 0.7982(3) 0.0237(9) Uani 1 1 d . . .
N6 N 0.7118(4) 0.4480(3) 0.8776(3) 0.0306(11) Uani 1 1 d . . .
N7 N 0.8296(4) 0.5413(3) 0.6262(3) 0.0245(9) Uani 1 1 d . . .
N8 N 1.1456(4) 0.9204(3) 1.0393(3) 0.0410(12) Uani 1 1 d . . .
O1 O 0.3020(4) 0.1028(3) 0.1932(3) 0.0534(12) Uani 1 1 d . . .
H1 H 0.3240 0.1438 0.1640 0.064 Uiso 1 1 calc R . .
O2 O 0.4745(4) -0.0662(3) 0.1709(3) 0.0577(12) Uani 1 1 d . . .
H2 H 0.4226 -0.0122 0.1815 0.069 Uiso 1 1 calc R . .
O3 O 1.3510(4) 0.8187(3) 1.1236(3) 0.0637(13) Uani 1 1 d . . .
H3 H 1.3855 0.8551 1.1399 0.076 Uiso 1 1 calc R . .
O4 O 1.3800(4) 0.8617(4) 0.9461(3) 0.0747(15) Uani 1 1 d . . .
H4 H 1.3827 0.8290 0.9911 0.090 Uiso 1 1 calc R . .
O5 O 0.3813(4) 0.2250(4) 0.0803(3) 0.0711(14) Uani 1 1 d . . .
H5 H 0.4526 0.2000 0.0785 0.085 Uiso 1 1 calc R . .
B1 B 0.9362(6) 0.1007(5) 0.3542(5) 0.0365(16) Uani 1 1 d . . .
B2 B 0.7353(7) 0.6089(6) 0.2393(5) 0.0444(18) Uani 1 1 d . . .
C1 C 0.5778(4) 0.4244(4) 0.6387(3) 0.0278(12) Uani 1 1 d . . .
C2 C 0.5318(5) 0.3713(4) 0.5869(3) 0.0299(12) Uani 1 1 d . . .
H2A H 0.4555 0.3995 0.5741 0.036 Uiso 1 1 calc R . .
C3 C 0.5994(4) 0.2744(4) 0.5531(3) 0.0252(11) Uani 1 1 d . . .
C4 C 0.7134(4) 0.2384(4) 0.5743(3) 0.0279(12) Uani 1 1 d . . .
H4A H 0.7622 0.1756 0.5523 0.033 Uiso 1 1 calc R . .
C5 C 0.7554(4) 0.2941(3) 0.6276(3) 0.0206(11) Uani 1 1 d . . .
C6 C 0.5148(4) 0.5291(4) 0.6751(3) 0.0268(12) Uani 1 1 d . . .
C7 C 0.4039(5) 0.5831(4) 0.6590(4) 0.0341(13) Uani 1 1 d . . .
H7 H 0.3623 0.5551 0.6260 0.041 Uiso 1 1 calc R . .
C8 C 0.3554(5) 0.6800(4) 0.6930(4) 0.0377(14) Uani 1 1 d . . .
H8 H 0.2806 0.7183 0.6826 0.045 Uiso 1 1 calc R . .
C9 C 0.4187(5) 0.7197(4) 0.7426(4) 0.0389(14) Uani 1 1 d . . .
H9 H 0.3871 0.7848 0.7660 0.047 Uiso 1 1 calc R . .
C10 C 0.5300(5) 0.6606(4) 0.7567(4) 0.0339(13) Uani 1 1 d . . .
H10 H 0.5727 0.6869 0.7902 0.041 Uiso 1 1 calc R . .
C11 C 0.8760(4) 0.2609(3) 0.6526(3) 0.0252(11) Uani 1 1 d . . .
C12 C 0.9600(4) 0.1710(3) 0.6239(3) 0.0276(12) Uani 1 1 d . . .
H12 H 0.9434 0.1264 0.5872 0.033 Uiso 1 1 calc R . .
C13 C 1.0699(5) 0.1486(4) 0.6513(4) 0.0336(13) Uani 1 1 d . . .
H13 H 1.1276 0.0879 0.6339 0.040 Uiso 1 1 calc R . .
C14 C 1.0936(5) 0.2158(4) 0.7038(4) 0.0320(13) Uani 1 1 d . . .
H14 H 1.1672 0.2021 0.7220 0.038 Uiso 1 1 calc R . .
C15 C 1.0058(4) 0.3041(4) 0.7290(3) 0.0281(12) Uani 1 1 d . . .
H15 H 1.0218 0.3501 0.7643 0.034 Uiso 1 1 calc R . .
C16 C 0.5517(4) 0.2151(4) 0.4997(3) 0.0264(12) Uani 1 1 d . . .
C17 C 0.4326(5) 0.2410(4) 0.4931(4) 0.0343(13) Uani 1 1 d . . .
H17 H 0.3814 0.2997 0.5219 0.041 Uiso 1 1 calc R . .
C18 C 0.3877(5) 0.1835(4) 0.4459(4) 0.0344(13) Uani 1 1 d . . .
H18 H 0.3073 0.2045 0.4432 0.041 Uiso 1 1 calc R . .
C19 C 0.4598(5) 0.0931(4) 0.4010(4) 0.0341(13) Uani 1 1 d . . .
C20 C 0.5810(5) 0.0689(4) 0.4068(4) 0.0339(13) Uani 1 1 d . . .
H20 H 0.6328 0.0111 0.3771 0.041 Uiso 1 1 calc R . .
C21 C 0.6250(5) 0.1265(4) 0.4540(4) 0.0310(12) Uani 1 1 d . . .
H21 H 0.7055 0.1067 0.4560 0.037 Uiso 1 1 calc R . .
C22 C 0.2913(5) 0.0647(4) 0.3479(4) 0.0371(14) Uani 1 1 d . . .
H22A H 0.2472 0.0905 0.4059 0.045 Uiso 1 1 calc R . .
H22B H 0.2716 0.0066 0.3319 0.045 Uiso 1 1 calc R . .
C23 C 0.2533(5) 0.1430(4) 0.2800(4) 0.0428(15) Uani 1 1 d . . .
H23A H 0.1683 0.1668 0.2847 0.051 Uiso 1 1 calc R . .
H23B H 0.2789 0.1991 0.2920 0.051 Uiso 1 1 calc R . .
C24 C 0.4874(5) -0.0688(4) 0.3294(4) 0.0427(15) Uani 1 1 d . . .
H24A H 0.4370 -0.1099 0.3341 0.051 Uiso 1 1 calc R . .
H24B H 0.5432 -0.0925 0.3715 0.051 Uiso 1 1 calc R . .
C25 C 0.5530(5) -0.0829(5) 0.2382(4) 0.0496(17) Uani 1 1 d . . .
H25A H 0.5973 -0.0370 0.2306 0.060 Uiso 1 1 calc R . .
H25B H 0.6082 -0.1502 0.2301 0.060 Uiso 1 1 calc R . .
C26 C 0.8388(4) 0.5449(3) 0.8871(3) 0.0257(12) Uani 1 1 d . . .
C27 C 0.8963(4) 0.5959(3) 0.9310(3) 0.0264(12) Uani 1 1 d . . .
H27 H 0.8949 0.5927 0.9926 0.032 Uiso 1 1 calc R . .
C28 C 0.9573(4) 0.6531(4) 0.8816(3) 0.0270(12) Uani 1 1 d . . .
C29 C 0.9588(4) 0.6497(4) 0.7888(3) 0.0267(12) Uani 1 1 d . . .
H29 H 1.0005 0.6839 0.7534 0.032 Uiso 1 1 calc R . .
C30 C 0.9010(4) 0.5977(3) 0.7491(3) 0.0239(11) Uani 1 1 d . . .
C31 C 0.7649(5) 0.4879(3) 0.9323(3) 0.0281(12) Uani 1 1 d . . .
C32 C 0.7491(5) 0.4796(4) 1.0237(4) 0.0353(14) Uani 1 1 d . . .
H32 H 0.7871 0.5075 1.0602 0.042 Uiso 1 1 calc R . .
C33 C 0.6753(5) 0.4287(4) 1.0596(4) 0.0425(15) Uani 1 1 d . . .
H33 H 0.6628 0.4222 1.1210 0.051 Uiso 1 1 calc R . .
C34 C 0.6205(5) 0.3879(4) 1.0045(4) 0.0424(15) Uani 1 1 d . . .
H34 H 0.5703 0.3538 1.0277 0.051 Uiso 1 1 calc R . .
C35 C 0.6416(5) 0.3986(4) 0.9137(4) 0.0412(15) Uani 1 1 d . . .
H35 H 0.6054 0.3701 0.8761 0.049 Uiso 1 1 calc R . .
C36 C 0.8938(4) 0.5951(3) 0.6520(3) 0.0230(11) Uani 1 1 d . . .
C37 C 0.9443(4) 0.6470(4) 0.5914(3) 0.0269(12) Uani 1 1 d . . .
H37 H 0.9891 0.6834 0.6098 0.032 Uiso 1 1 calc R . .
C38 C 0.9276(5) 0.6442(4) 0.5023(3) 0.0311(13) Uani 1 1 d . . .
H38 H 0.9597 0.6801 0.4608 0.037 Uiso 1 1 calc R . .
C39 C 0.8633(4) 0.5883(4) 0.4756(3) 0.0290(12) Uani 1 1 d . . .
H39 H 0.8517 0.5847 0.4163 0.035 Uiso 1 1 calc R . .
C40 C 0.8167(4) 0.5380(4) 0.5401(3) 0.0266(12) Uani 1 1 d . . .
H40 H 0.7739 0.4994 0.5227 0.032 Uiso 1 1 calc R . .
C41 C 1.0112(5) 0.7161(4) 0.9247(3) 0.0309(12) Uani 1 1 d . . .
C42 C 1.0735(5) 0.7689(4) 0.8738(4) 0.0427(15) Uani 1 1 d . . .
H42 H 1.0840 0.7602 0.8119 0.051 Uiso 1 1 calc R . .
C43 C 1.1201(6) 0.8329(4) 0.9097(4) 0.0449(16) Uani 1 1 d . . .
H43 H 1.1615 0.8655 0.8719 0.054 Uiso 1 1 calc R . .
C44 C 1.1070(5) 0.8505(4) 1.0019(4) 0.0365(14) Uani 1 1 d . . .
C45 C 1.0480(5) 0.7958(4) 1.0555(4) 0.0368(14) Uani 1 1 d . . .
H45 H 1.0399 0.8029 1.1174 0.044 Uiso 1 1 calc R . .
C46 C 1.0019(5) 0.7317(4) 1.0171(4) 0.0328(13) Uani 1 1 d . . .
H46 H 0.9627 0.6971 1.0545 0.039 Uiso 1 1 calc R . .
C47 C 1.1440(6) 0.9319(4) 1.1345(4) 0.0489(17) Uani 1 1 d . . .
H47A H 1.0664 0.9375 1.1645 0.059 Uiso 1 1 calc R . .
H47B H 1.1584 0.9935 1.1469 0.059 Uiso 1 1 calc R . .
C48 C 1.2343(5) 0.8464(5) 1.1730(4) 0.0475(16) Uani 1 1 d . . .
H48A H 1.2378 0.8650 1.2340 0.057 Uiso 1 1 calc R . .
H48B H 1.2080 0.7887 1.1749 0.057 Uiso 1 1 calc R . .
C49 C 1.1914(6) 0.9882(5) 0.9829(4) 0.0479(16) Uani 1 1 d . . .
H49A H 1.1580 1.0550 1.0100 0.057 Uiso 1 1 calc R . .
H49B H 1.1649 0.9897 0.9250 0.057 Uiso 1 1 calc R . .
C50 C 1.3251(6) 0.9600(5) 0.9691(5) 0.064(2) Uani 1 1 d . . .
H50A H 1.3484 0.9997 0.9225 0.077 Uiso 1 1 calc R . .
H50B H 1.3504 0.9756 1.0238 0.077 Uiso 1 1 calc R . .
C51 C 0.3506(7) 0.2240(6) -0.0081(5) 0.079(2) Uani 1 1 d . . .
H51A H 0.2672 0.2389 -0.0046 0.118 Uiso 1 1 calc R . .
H51B H 0.3900 0.1593 -0.0364 0.118 Uiso 1 1 calc R . .
H51C H 0.3741 0.2731 -0.0424 0.118 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N5 2.061(4) . ?
Zn1 N1 2.071(4) . ?
Zn1 N2 2.165(4) . ?
Zn1 N6 2.169(4) . ?
Zn1 N3 2.207(4) . ?
Zn1 N7 2.208(4) . ?
F1 B1 1.363(7) . ?
F2 B1 1.387(7) . ?
F3 B1 1.405(7) . ?
F4 B1 1.378(7) . ?
F5 B2 1.377(8) . ?
F6 B2 1.389(9) . ?
F7 B2 1.365(8) . ?
F8 B2 1.364(7) . ?
N1 C1 1.339(6) . ?
N1 C5 1.347(6) . ?
N2 C10 1.344(6) . ?
N2 C6 1.350(6) . ?
N3 C15 1.333(6) . ?
N3 C11 1.353(6) . ?
N4 C19 1.369(6) . ?
N4 C22 1.448(7) . ?
N4 C24 1.460(7) . ?
N5 C26 1.340(6) . ?
N5 C30 1.349(6) . ?
N6 C35 1.335(6) . ?
N6 C31 1.344(6) . ?
N7 C40 1.335(6) . ?
N7 C36 1.348(6) . ?
N8 C44 1.380(6) . ?
N8 C47 1.445(7) . ?
N8 C49 1.475(7) . ?
O1 C23 1.407(7) . ?
O1 H1 0.8200 . ?
O2 C25 1.452(7) . ?
O2 H2 0.8200 . ?
O3 C48 1.444(7) . ?
O3 H3 0.8200 . ?
O4 C50 1.361(8) . ?
O4 H4 0.8200 . ?
O5 C51 1.435(8) . ?
O5 H5 0.8200 . ?
C1 C2 1.375(7) . ?
C1 C6 1.502(7) . ?
C2 C3 1.412(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.393(7) . ?
C3 C16 1.465(7) . ?
C4 C5 1.383(6) . ?
C4 H4A 0.9300 . ?
C5 C11 1.487(7) . ?
C6 C7 1.370(7) . ?
C7 C8 1.380(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.382(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.385(8) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.380(7) . ?
C12 C13 1.389(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.368(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.372(7) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.391(7) . ?
C16 C21 1.404(7) . ?
C17 C18 1.369(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.413(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.414(7) . ?
C20 C21 1.364(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.511(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.478(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.382(7) . ?
C26 C31 1.494(7) . ?
C27 C28 1.415(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.401(7) . ?
C28 C41 1.468(7) . ?
C29 C30 1.362(7) . ?
C29 H29 0.9300 . ?
C30 C36 1.483(7) . ?
C31 C32 1.379(7) . ?
C32 C33 1.382(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.370(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.378(8) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.376(7) . ?
C37 C38 1.392(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.377(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.374(7) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.393(7) . ?
C41 C46 1.398(7) . ?
C42 C43 1.365(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.397(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.406(7) . ?
C45 C46 1.380(7) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.521(8) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.528(9) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Zn1 N1 171.54(16) . . ?
N5 Zn1 N2 109.54(15) . . ?
N1 Zn1 N2 75.64(15) . . ?
N5 Zn1 N6 75.72(16) . . ?
N1 Zn1 N6 111.05(16) . . ?
N2 Zn1 N6 94.23(16) . . ?
N5 Zn1 N3 98.84(15) . . ?
N1 Zn1 N3 75.60(15) . . ?
N2 Zn1 N3 151.19(15) . . ?
N6 Zn1 N3 97.52(15) . . ?
N5 Zn1 N7 75.74(15) . . ?
N1 Zn1 N7 97.79(15) . . ?
N2 Zn1 N7 91.05(15) . . ?
N6 Zn1 N7 151.10(15) . . ?
N3 Zn1 N7 91.21(14) . . ?
C1 N1 C5 120.3(4) . . ?
C1 N1 Zn1 120.0(3) . . ?
C5 N1 Zn1 119.6(3) . . ?
C10 N2 C6 118.3(5) . . ?
C10 N2 Zn1 125.4(4) . . ?
C6 N2 Zn1 116.2(3) . . ?
C15 N3 C11 118.4(4) . . ?
C15 N3 Zn1 126.6(3) . . ?
C11 N3 Zn1 114.9(3) . . ?
C19 N4 C22 120.4(4) . . ?
C19 N4 C24 119.9(4) . . ?
C22 N4 C24 118.5(4) . . ?
C26 N5 C30 119.9(4) . . ?
C26 N5 Zn1 120.2(3) . . ?
C30 N5 Zn1 119.9(3) . . ?
C35 N6 C31 118.3(5) . . ?
C35 N6 Zn1 126.3(4) . . ?
C31 N6 Zn1 115.4(3) . . ?
C40 N7 C36 118.7(4) . . ?
C40 N7 Zn1 127.0(3) . . ?
C36 N7 Zn1 114.3(3) . . ?
C44 N8 C47 122.8(5) . . ?
C44 N8 C49 121.0(5) . . ?
C47 N8 C49 116.2(5) . . ?
C23 O1 H1 109.5 . . ?
C25 O2 H2 109.5 . . ?
C48 O3 H3 109.5 . . ?
C50 O4 H4 109.5 . . ?
C51 O5 H5 109.5 . . ?
F1 B1 F4 110.0(5) . . ?
F1 B1 F2 110.8(5) . . ?
F4 B1 F2 109.4(5) . . ?
F1 B1 F3 109.3(5) . . ?
F4 B1 F3 110.0(5) . . ?
F2 B1 F3 107.3(5) . . ?
F8 B2 F7 111.0(6) . . ?
F8 B2 F5 109.9(6) . . ?
F7 B2 F5 111.3(6) . . ?
F8 B2 F6 105.7(6) . . ?
F7 B2 F6 110.1(6) . . ?
F5 B2 F6 108.8(6) . . ?
N1 C1 C2 121.3(4) . . ?
N1 C1 C6 114.0(4) . . ?
C2 C1 C6 124.7(5) . . ?
C1 C2 C3 120.6(5) . . ?
C1 C2 H2A 119.7 . . ?
C3 C2 H2A 119.7 . . ?
C4 C3 C2 116.0(5) . . ?
C4 C3 C16 122.2(4) . . ?
C2 C3 C16 121.8(5) . . ?
C5 C4 C3 121.3(5) . . ?
C5 C4 H4A 119.3 . . ?
C3 C4 H4A 119.3 . . ?
N1 C5 C4 120.4(4) . . ?
N1 C5 C11 115.2(4) . . ?
C4 C5 C11 124.4(4) . . ?
N2 C6 C7 122.8(5) . . ?
N2 C6 C1 114.1(4) . . ?
C7 C6 C1 123.1(5) . . ?
C6 C7 C8 118.5(5) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C7 C8 C9 119.7(5) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C10 118.7(5) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
N2 C10 C9 122.0(5) . . ?
N2 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
N3 C11 C12 121.8(5) . . ?
N3 C11 C5 114.6(4) . . ?
C12 C11 C5 123.6(4) . . ?
C11 C12 C13 118.3(5) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
C14 C13 C12 120.1(5) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 118.2(5) . . ?
C13 C14 H14 120.9 . . ?
C15 C14 H14 120.9 . . ?
N3 C15 C14 123.3(5) . . ?
N3 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
C17 C16 C21 116.4(5) . . ?
C17 C16 C3 122.7(4) . . ?
C21 C16 C3 120.9(4) . . ?
C18 C17 C16 122.5(5) . . ?
C18 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
C17 C18 C19 121.9(5) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
N4 C19 C18 122.4(5) . . ?
N4 C19 C20 122.7(5) . . ?
C18 C19 C20 114.9(5) . . ?
C21 C20 C19 122.9(5) . . ?
C21 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
C20 C21 C16 121.4(5) . . ?
C20 C21 H21 119.3 . . ?
C16 C21 H21 119.3 . . ?
N4 C22 C23 114.2(5) . . ?
N4 C22 H22A 108.7 . . ?
C23 C22 H22A 108.7 . . ?
N4 C22 H22B 108.7 . . ?
C23 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
O1 C23 C22 110.2(5) . . ?
O1 C23 H23A 109.6 . . ?
C22 C23 H23A 109.6 . . ?
O1 C23 H23B 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
N4 C24 C25 114.8(5) . . ?
N4 C24 H24A 108.6 . . ?
C25 C24 H24A 108.6 . . ?
N4 C24 H24B 108.6 . . ?
C25 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
O2 C25 C24 111.5(5) . . ?
O2 C25 H25A 109.3 . . ?
C24 C25 H25A 109.3 . . ?
O2 C25 H25B 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
N5 C26 C27 121.9(4) . . ?
N5 C26 C31 113.5(4) . . ?
C27 C26 C31 124.6(5) . . ?
C26 C27 C28 119.6(5) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 115.9(5) . . ?
C29 C28 C41 121.6(5) . . ?
C27 C28 C41 122.4(5) . . ?
C30 C29 C28 121.9(5) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
N5 C30 C29 120.7(5) . . ?
N5 C30 C36 114.5(4) . . ?
C29 C30 C36 124.7(4) . . ?
N6 C31 C32 122.4(5) . . ?
N6 C31 C26 115.0(4) . . ?
C32 C31 C26 122.5(5) . . ?
C31 C32 C33 118.3(5) . . ?
C31 C32 H32 120.9 . . ?
C33 C32 H32 120.9 . . ?
C34 C33 C32 119.8(5) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 118.5(5) . . ?
C33 C34 H34 120.7 . . ?
C35 C34 H34 120.7 . . ?
N6 C35 C34 122.7(5) . . ?
N6 C35 H35 118.7 . . ?
C34 C35 H35 118.7 . . ?
N7 C36 C37 121.2(4) . . ?
N7 C36 C30 115.5(4) . . ?
C37 C36 C30 123.3(4) . . ?
C36 C37 C38 119.2(5) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 H37 120.4 . . ?
C39 C38 C37 119.8(5) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C40 C39 C38 117.4(5) . . ?
C40 C39 H39 121.3 . . ?
C38 C39 H39 121.3 . . ?
N7 C40 C39 123.7(5) . . ?
N7 C40 H40 118.1 . . ?
C39 C40 H40 118.1 . . ?
C42 C41 C46 114.6(5) . . ?
C42 C41 C28 120.7(5) . . ?
C46 C41 C28 124.6(5) . . ?
C43 C42 C41 123.5(5) . . ?
C43 C42 H42 118.2 . . ?
C41 C42 H42 118.2 . . ?
C42 C43 C44 121.4(5) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 H43 119.3 . . ?
N8 C44 C43 122.4(5) . . ?
N8 C44 C45 121.1(5) . . ?
C43 C44 C45 116.5(5) . . ?
C46 C45 C44 120.6(5) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C41 123.2(5) . . ?
C45 C46 H46 118.4 . . ?
C41 C46 H46 118.4 . . ?
N8 C47 C48 113.7(5) . . ?
N8 C47 H47A 108.8 . . ?
C48 C47 H47A 108.8 . . ?
N8 C47 H47B 108.8 . . ?
C48 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
O3 C48 C47 114.3(5) . . ?
O3 C48 H48A 108.7 . . ?
C47 C48 H48A 108.7 . . ?
O3 C48 H48B 108.7 . . ?
C47 C48 H48B 108.7 . . ?
H48A C48 H48B 107.6 . . ?
N8 C49 C50 114.5(5) . . ?
N8 C49 H49A 108.6 . . ?
C50 C49 H49A 108.6 . . ?
N8 C49 H49B 108.6 . . ?
C50 C49 H49B 108.6 . . ?
H49A C49 H49B 107.6 . . ?
O4 C50 C49 112.7(6) . . ?
O4 C50 H50A 109.1 . . ?
C49 C50 H50A 109.1 . . ?
O4 C50 H50B 109.0 . . ?
C49 C50 H50B 109.1 . . ?
H50A C50 H50B 107.8 . . ?
O5 C51 H51A 109.5 . . ?
O5 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O5 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 Zn1 N1 C1 -128.9(10) . . . . ?
N2 Zn1 N1 C1 -0.2(4) . . . . ?
N6 Zn1 N1 C1 88.8(4) . . . . ?
N3 Zn1 N1 C1 -178.5(4) . . . . ?
N7 Zn1 N1 C1 -89.3(4) . . . . ?
N5 Zn1 N1 C5 48.4(13) . . . . ?
N2 Zn1 N1 C5 177.2(4) . . . . ?
N6 Zn1 N1 C5 -93.8(4) . . . . ?
N3 Zn1 N1 C5 -1.2(3) . . . . ?
N7 Zn1 N1 C5 88.1(4) . . . . ?
N5 Zn1 N2 C10 -4.8(4) . . . . ?
N1 Zn1 N2 C10 -177.8(4) . . . . ?
N6 Zn1 N2 C10 71.6(4) . . . . ?
N3 Zn1 N2 C10 -174.4(4) . . . . ?
N7 Zn1 N2 C10 -80.0(4) . . . . ?
N5 Zn1 N2 C6 172.8(3) . . . . ?
N1 Zn1 N2 C6 -0.2(3) . . . . ?
N6 Zn1 N2 C6 -110.8(3) . . . . ?
N3 Zn1 N2 C6 3.2(5) . . . . ?
N7 Zn1 N2 C6 97.6(3) . . . . ?
N5 Zn1 N3 C15 4.3(4) . . . . ?
N1 Zn1 N3 C15 177.8(4) . . . . ?
N2 Zn1 N3 C15 174.4(4) . . . . ?
N6 Zn1 N3 C15 -72.4(4) . . . . ?
N7 Zn1 N3 C15 80.0(4) . . . . ?
N5 Zn1 N3 C11 -171.7(3) . . . . ?
N1 Zn1 N3 C11 1.7(3) . . . . ?
N2 Zn1 N3 C11 -1.6(5) . . . . ?
N6 Zn1 N3 C11 111.6(3) . . . . ?
N7 Zn1 N3 C11 -96.0(3) . . . . ?
N1 Zn1 N5 C26 -140.4(10) . . . . ?
N2 Zn1 N5 C26 92.9(4) . . . . ?
N6 Zn1 N5 C26 3.4(4) . . . . ?
N3 Zn1 N5 C26 -92.1(4) . . . . ?
N7 Zn1 N5 C26 178.9(4) . . . . ?
N1 Zn1 N5 C30 38.8(13) . . . . ?
N2 Zn1 N5 C30 -87.9(4) . . . . ?
N6 Zn1 N5 C30 -177.3(4) . . . . ?
N3 Zn1 N5 C30 87.1(4) . . . . ?
N7 Zn1 N5 C30 -1.9(3) . . . . ?
N5 Zn1 N6 C35 177.9(5) . . . . ?
N1 Zn1 N6 C35 -7.5(5) . . . . ?
N2 Zn1 N6 C35 68.8(5) . . . . ?
N3 Zn1 N6 C35 -84.9(5) . . . . ?
N7 Zn1 N6 C35 168.7(4) . . . . ?
N5 Zn1 N6 C31 -3.5(3) . . . . ?
N1 Zn1 N6 C31 171.1(3) . . . . ?
N2 Zn1 N6 C31 -112.7(4) . . . . ?
N3 Zn1 N6 C31 93.7(4) . . . . ?
N7 Zn1 N6 C31 -12.7(5) . . . . ?
N5 Zn1 N7 C40 -177.5(4) . . . . ?
N1 Zn1 N7 C40 8.0(4) . . . . ?
N2 Zn1 N7 C40 -67.6(4) . . . . ?
N6 Zn1 N7 C40 -168.3(4) . . . . ?
N3 Zn1 N7 C40 83.7(4) . . . . ?
N5 Zn1 N7 C36 1.4(3) . . . . ?
N1 Zn1 N7 C36 -173.1(3) . . . . ?
N2 Zn1 N7 C36 111.3(3) . . . . ?
N6 Zn1 N7 C36 10.6(5) . . . . ?
N3 Zn1 N7 C36 -97.4(3) . . . . ?
C5 N1 C1 C2 1.9(7) . . . . ?
Zn1 N1 C1 C2 179.3(4) . . . . ?
C5 N1 C1 C6 -176.8(4) . . . . ?
Zn1 N1 C1 C6 0.5(6) . . . . ?
N1 C1 C2 C3 -0.9(8) . . . . ?
C6 C1 C2 C3 177.8(5) . . . . ?
C1 C2 C3 C4 -1.0(7) . . . . ?
C1 C2 C3 C16 178.4(5) . . . . ?
C2 C3 C4 C5 1.8(7) . . . . ?
C16 C3 C4 C5 -177.6(4) . . . . ?
C1 N1 C5 C4 -1.1(7) . . . . ?
Zn1 N1 C5 C4 -178.4(3) . . . . ?
C1 N1 C5 C11 177.8(4) . . . . ?
Zn1 N1 C5 C11 0.5(5) . . . . ?
C3 C4 C5 N1 -0.8(7) . . . . ?
C3 C4 C5 C11 -179.7(4) . . . . ?
C10 N2 C6 C7 -0.3(7) . . . . ?
Zn1 N2 C6 C7 -178.1(4) . . . . ?
C10 N2 C6 C1 178.2(4) . . . . ?
Zn1 N2 C6 C1 0.5(5) . . . . ?
N1 C1 C6 N2 -0.6(6) . . . . ?
C2 C1 C6 N2 -179.3(5) . . . . ?
N1 C1 C6 C7 177.9(5) . . . . ?
C2 C1 C6 C7 -0.8(8) . . . . ?
N2 C6 C7 C8 0.7(8) . . . . ?
C1 C6 C7 C8 -177.8(5) . . . . ?
C6 C7 C8 C9 -0.6(8) . . . . ?
C7 C8 C9 C10 0.1(8) . . . . ?
C6 N2 C10 C9 -0.1(7) . . . . ?
Zn1 N2 C10 C9 177.4(4) . . . . ?
C8 C9 C10 N2 0.2(8) . . . . ?
C15 N3 C11 C12 0.5(7) . . . . ?
Zn1 N3 C11 C12 176.8(4) . . . . ?
C15 N3 C11 C5 -178.4(4) . . . . ?
Zn1 N3 C11 C5 -2.0(5) . . . . ?
N1 C5 C11 N3 1.1(6) . . . . ?
C4 C5 C11 N3 180.0(4) . . . . ?
N1 C5 C11 C12 -177.8(4) . . . . ?
C4 C5 C11 C12 1.1(8) . . . . ?
N3 C11 C12 C13 0.7(7) . . . . ?
C5 C11 C12 C13 179.5(5) . . . . ?
C11 C12 C13 C14 -1.4(8) . . . . ?
C12 C13 C14 C15 0.8(8) . . . . ?
C11 N3 C15 C14 -1.1(7) . . . . ?
Zn1 N3 C15 C14 -177.0(4) . . . . ?
C13 C14 C15 N3 0.5(8) . . . . ?
C4 C3 C16 C17 166.6(5) . . . . ?
C2 C3 C16 C17 -12.7(8) . . . . ?
C4 C3 C16 C21 -11.7(8) . . . . ?
C2 C3 C16 C21 169.0(5) . . . . ?
C21 C16 C17 C18 0.8(8) . . . . ?
C3 C16 C17 C18 -177.5(5) . . . . ?
C16 C17 C18 C19 0.5(9) . . . . ?
C22 N4 C19 C18 2.9(8) . . . . ?
C24 N4 C19 C18 -164.8(5) . . . . ?
C22 N4 C19 C20 -177.0(5) . . . . ?
C24 N4 C19 C20 15.4(8) . . . . ?
C17 C18 C19 N4 178.4(5) . . . . ?
C17 C18 C19 C20 -1.7(8) . . . . ?
N4 C19 C20 C21 -178.4(5) . . . . ?
C18 C19 C20 C21 1.8(8) . . . . ?
C19 C20 C21 C16 -0.6(9) . . . . ?
C17 C16 C21 C20 -0.8(8) . . . . ?
C3 C16 C21 C20 177.6(5) . . . . ?
C19 N4 C22 C23 77.2(6) . . . . ?
C24 N4 C22 C23 -115.0(5) . . . . ?
N4 C22 C23 O1 67.5(6) . . . . ?
C19 N4 C24 C25 -94.3(6) . . . . ?
C22 N4 C24 C25 97.9(6) . . . . ?
N4 C24 C25 O2 -68.7(7) . . . . ?
C30 N5 C26 C27 0.7(7) . . . . ?
Zn1 N5 C26 C27 180.0(4) . . . . ?
C30 N5 C26 C31 178.0(4) . . . . ?
Zn1 N5 C26 C31 -2.8(6) . . . . ?
N5 C26 C27 C28 1.3(7) . . . . ?
C31 C26 C27 C28 -175.7(5) . . . . ?
C26 C27 C28 C29 -2.8(7) . . . . ?
C26 C27 C28 C41 174.4(5) . . . . ?
C27 C28 C29 C30 2.6(7) . . . . ?
C41 C28 C29 C30 -174.6(5) . . . . ?
C26 N5 C30 C29 -1.0(7) . . . . ?
Zn1 N5 C30 C29 179.7(3) . . . . ?
C26 N5 C30 C36 -178.7(4) . . . . ?
Zn1 N5 C30 C36 2.1(6) . . . . ?
C28 C29 C30 N5 -0.7(7) . . . . ?
C28 C29 C30 C36 176.7(5) . . . . ?
C35 N6 C31 C32 -0.2(7) . . . . ?
Zn1 N6 C31 C32 -178.9(4) . . . . ?
C35 N6 C31 C26 -178.0(5) . . . . ?
Zn1 N6 C31 C26 3.3(5) . . . . ?
N5 C26 C31 N6 -0.5(6) . . . . ?
C27 C26 C31 N6 176.7(5) . . . . ?
N5 C26 C31 C32 -178.3(5) . . . . ?
C27 C26 C31 C32 -1.2(8) . . . . ?
N6 C31 C32 C33 -0.3(8) . . . . ?
C26 C31 C32 C33 177.4(5) . . . . ?
C31 C32 C33 C34 0.2(8) . . . . ?
C32 C33 C34 C35 0.4(9) . . . . ?
C31 N6 C35 C34 0.8(8) . . . . ?
Zn1 N6 C35 C34 179.4(4) . . . . ?
C33 C34 C35 N6 -0.9(9) . . . . ?
C40 N7 C36 C37 0.8(7) . . . . ?
Zn1 N7 C36 C37 -178.2(4) . . . . ?
C40 N7 C36 C30 178.2(4) . . . . ?
Zn1 N7 C36 C30 -0.8(5) . . . . ?
N5 C30 C36 N7 -0.7(6) . . . . ?
C29 C30 C36 N7 -178.3(5) . . . . ?
N5 C30 C36 C37 176.6(5) . . . . ?
C29 C30 C36 C37 -1.0(8) . . . . ?
N7 C36 C37 C38 0.6(7) . . . . ?
C30 C36 C37 C38 -176.6(5) . . . . ?
C36 C37 C38 C39 -1.4(7) . . . . ?
C37 C38 C39 C40 0.8(7) . . . . ?
C36 N7 C40 C39 -1.5(7) . . . . ?
Zn1 N7 C40 C39 177.4(4) . . . . ?
C38 C39 C40 N7 0.7(8) . . . . ?
C29 C28 C41 C42 -4.9(8) . . . . ?
C27 C28 C41 C42 178.1(5) . . . . ?
C29 C28 C41 C46 172.6(5) . . . . ?
C27 C28 C41 C46 -4.4(8) . . . . ?
C46 C41 C42 C43 -1.5(9) . . . . ?
C28 C41 C42 C43 176.3(5) . . . . ?
C41 C42 C43 C44 -0.6(10) . . . . ?
C47 N8 C44 C43 -173.2(6) . . . . ?
C49 N8 C44 C43 6.8(9) . . . . ?
C47 N8 C44 C45 9.3(9) . . . . ?
C49 N8 C44 C45 -170.7(5) . . . . ?
C42 C43 C44 N8 -175.0(6) . . . . ?
C42 C43 C44 C45 2.6(9) . . . . ?
N8 C44 C45 C46 175.0(5) . . . . ?
C43 C44 C45 C46 -2.6(9) . . . . ?
C44 C45 C46 C41 0.6(9) . . . . ?
C42 C41 C46 C45 1.5(8) . . . . ?
C28 C41 C46 C45 -176.2(5) . . . . ?
C44 N8 C47 C48 70.8(8) . . . . ?
C49 N8 C47 C48 -109.2(6) . . . . ?
N8 C47 C48 O3 48.1(7) . . . . ?
C44 N8 C49 C50 -102.9(7) . . . . ?
C47 N8 C49 C50 77.1(7) . . . . ?
N8 C49 C50 O4 47.6(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.087
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_abjc23
_database_code_depnum_ccdc_archive 'CCDC 1020953'
_audit_update_record             
;
2015-03-17 deposited with the CCDC.
2015-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H31 N3 O3'
_chemical_formula_weight         529.62

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'

_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                   21.569(2)
_cell_length_b                   11.9264(13)
_cell_length_c                   11.1252(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.590(10)
_cell_angle_gamma                90.00
_cell_volume                     2813.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1411
_cell_measurement_theta_min      3.8340
_cell_measurement_theta_max      23.9420

_exptl_crystal_description       needle
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.29
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9731
_exptl_absorpt_correction_T_max  0.9770
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9985
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.1164
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.35
_diffrn_reflns_theta_max         28.94
_reflns_number_total             6268
_reflns_number_gt                3007
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1487P)²+6.8585P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6268
_refine_ls_number_parameters     418
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2115
_refine_ls_R_factor_gt           0.1220
_refine_ls_wR_factor_ref         0.3825
_refine_ls_wR_factor_gt          0.3143
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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
N1 N 0.39531(19) 0.4022(3) 0.0446(3) 0.0306(9) Uani 1 1 d . . .
N2 N 0.4623(2) 0.1646(4) 0.2181(4) 0.0432(12) Uani 1 1 d . . .
N3 N 0.3095(3) 0.6536(4) -0.0481(4) 0.0542(14) Uani 1 1 d . . .
O1 O 0.06804(18) 0.3991(4) 1.1228(3) 0.0506(11) Uani 1 1 d . A .
O2 O -0.0187(15) 0.330(3) 1.279(2) 0.095(6) Uani 0.767(13) 1 d P A 1
O3 O -0.1150(7) 0.2636(15) 1.4191(18) 0.117(5) Uani 0.767(13) 1 d P A 1
O2' O -0.010(5) 0.357(9) 1.324(7) 0.10(2) Uani 0.233(13) 1 d P A 2
O3' O -0.132(3) 0.254(5) 1.480(4) 0.103(14) Uani 0.233(13) 1 d P A 2
C1 C 0.4056(2) 0.3296(4) 0.1381(4) 0.0287(11) Uani 1 1 d . . .
C2 C 0.3719(2) 0.3325(4) 0.2329(4) 0.0301(11) Uani 1 1 d . . .
H2 H 0.3797 0.2798 0.2955 0.036 Uiso 1 1 calc R . .
C3 C 0.3265(2) 0.4149(4) 0.2338(4) 0.0311(11) Uani 1 1 d . . .
C4 C 0.3157(2) 0.4899(4) 0.1365(4) 0.0321(11) Uani 1 1 d . . .
H4 H 0.2849 0.5451 0.1329 0.039 Uiso 1 1 calc R . .
C5 C 0.3514(2) 0.4816(4) 0.0447(4) 0.0306(11) Uani 1 1 d . . .
C6 C 0.4550(2) 0.2445(4) 0.1326(4) 0.0321(11) Uani 1 1 d . . .
C7 C 0.4911(3) 0.2498(5) 0.0417(5) 0.0442(14) Uani 1 1 d . . .
H7 H 0.4850 0.3070 -0.0161 0.053 Uiso 1 1 calc R . .
C8 C 0.5357(3) 0.1693(6) 0.0386(6) 0.0586(18) Uani 1 1 d . . .
H8 H 0.5604 0.1711 -0.0216 0.070 Uiso 1 1 calc R . .
C9 C 0.5438(3) 0.0856(6) 0.1251(6) 0.0624(19) Uani 1 1 d . . .
H9 H 0.5739 0.0299 0.1245 0.075 Uiso 1 1 calc R . .
C10 C 0.5060(3) 0.0865(6) 0.2128(5) 0.0551(17) Uani 1 1 d . . .
H10 H 0.5113 0.0297 0.2712 0.066 Uiso 1 1 calc R . .
C11 C 0.3436(3) 0.5618(4) -0.0583(4) 0.0364(12) Uani 1 1 d . . .
C12 C 0.3710(3) 0.5407(5) -0.1602(4) 0.0435(14) Uani 1 1 d . . .
H12 H 0.3948 0.4764 -0.1646 0.052 Uiso 1 1 calc R . .
C13 C 0.3618(3) 0.6173(6) -0.2540(5) 0.0545(17) Uani 1 1 d . . .
H13 H 0.3793 0.6045 -0.3233 0.065 Uiso 1 1 calc R . .
C14 C 0.3278(4) 0.7108(6) -0.2465(6) 0.066(2) Uani 1 1 d . . .
H14 H 0.3215 0.7634 -0.3094 0.079 Uiso 1 1 calc R . .
C15 C 0.3023(4) 0.7261(6) -0.1412(6) 0.068(2) Uani 1 1 d . . .
H15 H 0.2789 0.7907 -0.1353 0.081 Uiso 1 1 calc R . .
C16 C 0.2931(2) 0.4275(4) 0.3388(4) 0.0297(11) Uani 1 1 d . . .
C17 C 0.2336(2) 0.4763(5) 0.3252(5) 0.0395(13) Uani 1 1 d . . .
H17 H 0.2136 0.5005 0.2484 0.047 Uiso 1 1 calc R . .
C18 C 0.2038(3) 0.4893(5) 0.4247(5) 0.0412(13) Uani 1 1 d . . .
H18 H 0.1641 0.5226 0.4134 0.049 Uiso 1 1 calc R . .
C19 C 0.2319(2) 0.4535(4) 0.5409(5) 0.0360(12) Uani 1 1 d . . .
C20 C 0.2918(2) 0.4063(4) 0.5544(4) 0.0330(11) Uani 1 1 d . . .
H20 H 0.3120 0.3830 0.6315 0.040 Uiso 1 1 calc R . .
C21 C 0.3221(2) 0.3935(4) 0.4565(4) 0.0334(12) Uani 1 1 d . . .
H21 H 0.3622 0.3618 0.4685 0.040 Uiso 1 1 calc R . .
C22 C 0.1969(2) 0.4627(5) 0.6407(4) 0.0388(13) Uani 1 1 d . . .
H22 H 0.1605 0.5063 0.6271 0.047 Uiso 1 1 calc R . .
C23 C 0.2128(2) 0.4137(4) 0.7502(4) 0.0357(12) Uani 1 1 d . . .
H23 H 0.2511 0.3758 0.7656 0.043 Uiso 1 1 calc R . .
C24 C 0.1754(2) 0.4139(4) 0.8493(4) 0.0357(12) Uani 1 1 d . . .
C25 C 0.1212(3) 0.4785(5) 0.8470(5) 0.0395(13) Uani 1 1 d . . .
H25 H 0.1083 0.5267 0.7815 0.047 Uiso 1 1 calc R . .
C26 C 0.0866(3) 0.4729(5) 0.9382(5) 0.0417(13) Uani 1 1 d . . .
H26 H 0.0508 0.5172 0.9352 0.050 Uiso 1 1 calc R . .
C27 C 0.1056(3) 0.3999(5) 1.0358(5) 0.0403(13) Uani 1 1 d . . .
C28 C 0.1591(2) 0.3354(5) 1.0406(4) 0.0382(13) Uani 1 1 d . . .
H28 H 0.1716 0.2859 1.1051 0.046 Uiso 1 1 calc R . .
C29 C 0.1935(2) 0.3451(5) 0.9499(5) 0.0395(13) Uani 1 1 d . . .
H29 H 0.2305 0.3038 0.9557 0.047 Uiso 1 1 calc R . .
C30 C 0.0837(3) 0.3219(5) 1.2219(5) 0.0491(16) Uani 1 1 d . . .
H30A H 0.1285 0.3246 1.2548 0.059 Uiso 0.767(13) 1 calc PR A 1
H30B H 0.0727 0.2461 1.1943 0.059 Uiso 0.767(13) 1 calc PR A 1
H30C H 0.1088 0.3703 1.2962 0.059 Uiso 0.233(13) 1 d PR A 2
H30D H 0.1120 0.2681 1.2079 0.059 Uiso 0.233(13) 1 d PR A 2
C31 C 0.0457(5) 0.3570(13) 1.3197(10) 0.076(4) Uani 0.767(13) 1 d P A 1
H31A H 0.0617 0.3183 1.3958 0.092 Uiso 0.767(13) 1 calc PR A 1
H31B H 0.0502 0.4370 1.3345 0.092 Uiso 0.767(13) 1 calc PR A 1
C32 C -0.0359(7) 0.2177(14) 1.2966(15) 0.121(6) Uani 0.767(13) 1 d P A 1
H32A H -0.0073 0.1866 1.3661 0.145 Uiso 0.767(13) 1 calc PR A 1
H32B H -0.0313 0.1743 1.2249 0.145 Uiso 0.767(13) 1 calc PR A 1
C33 C -0.1025(7) 0.2069(14) 1.3178(15) 0.107(5) Uani 0.767(13) 1 d P A 1
H33A H -0.1308 0.2344 1.2460 0.128 Uiso 0.767(13) 1 calc PR A 1
H33B H -0.1117 0.1280 1.3266 0.128 Uiso 0.767(13) 1 calc PR A 1
C34 C -0.1747(7) 0.2322(12) 1.4473(14) 0.079(4) Uani 0.767(13) 1 d P A 1
H34A H -0.2075 0.2484 1.3787 0.118 Uiso 0.767(13) 1 calc PR A 1
H34B H -0.1821 0.2737 1.5173 0.118 Uiso 0.767(13) 1 calc PR A 1
H34C H -0.1746 0.1534 1.4650 0.118 Uiso 0.767(13) 1 calc PR A 1
C31' C 0.023(3) 0.280(4) 1.260(4) 0.089(14) Uani 0.233(13) 1 d P A 2
H31C H -0.0059 0.2567 1.1863 0.107 Uiso 0.233(13) 1 calc PR A 2
H31D H 0.0331 0.2138 1.3102 0.107 Uiso 0.233(13) 1 calc PR A 2
C32' C -0.0307(19) 0.307(4) 1.428(4) 0.096(14) Uani 0.233(13) 1 d P A 2
H32C H -0.0016 0.3278 1.5016 0.116 Uiso 0.233(13) 1 calc PR A 2
H32D H -0.0298 0.2265 1.4198 0.116 Uiso 0.233(13) 1 calc PR A 2
C33' C -0.097(2) 0.344(6) 1.440(5) 0.102(15) Uani 0.233(13) 1 d P A 2
H33C H -0.0942 0.4051 1.4979 0.122 Uiso 0.233(13) 1 calc PR A 2
H33D H -0.1192 0.3706 1.3615 0.122 Uiso 0.233(13) 1 calc PR A 2
C34' C -0.161(3) 0.182(5) 1.384(6) 0.13(2) Uani 0.233(13) 1 d P A 2
H34D H -0.1860 0.2263 1.3204 0.189 Uiso 0.233(13) 1 calc PR A 2
H34E H -0.1881 0.1292 1.4146 0.189 Uiso 0.233(13) 1 calc PR A 2
H34F H -0.1294 0.1424 1.3510 0.189 Uiso 0.233(13) 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C5 1.339(6) . ?
N1 C1 1.340(6) . ?
N2 C10 1.334(7) . ?
N2 C6 1.335(6) . ?
N3 C11 1.334(7) . ?
N3 C15 1.336(7) . ?
O1 C27 1.372(6) . ?
O1 C30 1.428(6) . ?
O2 C32 1.41(3) . ?
O2 C31 1.42(3) . ?
O3 C33 1.38(2) . ?
O3 C34 1.43(2) . ?
O2' C31' 1.43(13) . ?
O2' C32' 1.44(11) . ?
O3' C34' 1.43(9) . ?
O3' C33' 1.43(7) . ?
C1 C2 1.386(6) . ?
C1 C6 1.482(7) . ?
C2 C3 1.389(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.391(6) . ?
C3 C16 1.488(7) . ?
C4 C5 1.391(7) . ?
C4 H4 0.9300 . ?
C5 C11 1.479(7) . ?
C6 C7 1.386(7) . ?
C7 C8 1.363(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.376(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.381(9) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.394(7) . ?
C12 C13 1.374(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.346(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.395(9) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.391(7) . ?
C16 C21 1.403(6) . ?
C17 C18 1.388(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.390(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.393(7) . ?
C19 C22 1.456(7) . ?
C20 C21 1.377(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.338(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.480(7) . ?
C23 H23 0.9300 . ?
C24 C29 1.385(7) . ?
C24 C25 1.396(7) . ?
C25 C26 1.368(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.394(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.380(7) . ?
C28 C29 1.362(7) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31' 1.53(5) . ?
C30 C31 1.536(14) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 1.0707 . ?
C30 H30D 0.9190 . ?
C31 H30C 1.4411 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.504(19) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C31' H31C 0.9700 . ?
C31' H31D 0.9700 . ?
C32' C33' 1.53(6) . ?
C32' H32C 0.9700 . ?
C32' H32D 0.9700 . ?
C33' H33C 0.9700 . ?
C33' H33D 0.9700 . ?
C34' H34D 0.9600 . ?
C34' H34E 0.9600 . ?
C34' H34F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 N1 C1 118.2(4) . . ?
C10 N2 C6 117.3(5) . . ?
C11 N3 C15 116.9(5) . . ?
C27 O1 C30 117.5(4) . . ?
C32 O2 C31 116(3) . . ?
C33 O3 C34 111.7(15) . . ?
C31' O2' C32' 113(8) . . ?
C34' O3' C33' 113(5) . . ?
N1 C1 C2 122.6(4) . . ?
N1 C1 C6 115.3(4) . . ?
C2 C1 C6 122.0(4) . . ?
C1 C2 C3 119.5(4) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 117.8(4) . . ?
C2 C3 C16 121.4(4) . . ?
C4 C3 C16 120.7(4) . . ?
C3 C4 C5 119.3(5) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 122.5(4) . . ?
N1 C5 C11 115.9(4) . . ?
C4 C5 C11 121.6(5) . . ?
N2 C6 C7 122.9(5) . . ?
N2 C6 C1 116.8(4) . . ?
C7 C6 C1 120.3(5) . . ?
C8 C7 C6 118.6(6) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C7 C8 C9 119.5(6) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C10 118.3(6) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
N2 C10 C9 123.3(6) . . ?
N2 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
N3 C11 C12 122.7(5) . . ?
N3 C11 C5 116.8(4) . . ?
C12 C11 C5 120.6(5) . . ?
C13 C12 C11 118.3(6) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C14 C13 C12 120.5(6) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 117.6(6) . . ?
C13 C14 H14 121.2 . . ?
C15 C14 H14 121.2 . . ?
N3 C15 C14 124.0(6) . . ?
N3 C15 H15 118.0 . . ?
C14 C15 H15 118.0 . . ?
C17 C16 C21 117.8(4) . . ?
C17 C16 C3 121.8(4) . . ?
C21 C16 C3 120.4(4) . . ?
C18 C17 C16 120.9(5) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 121.4(5) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C20 117.5(5) . . ?
C18 C19 C22 119.1(5) . . ?
C20 C19 C22 123.3(5) . . ?
C21 C20 C19 121.7(4) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C16 120.7(5) . . ?
C20 C21 H21 119.6 . . ?
C16 C21 H21 119.6 . . ?
C23 C22 C19 125.3(5) . . ?
C23 C22 H22 117.3 . . ?
C19 C22 H22 117.3 . . ?
C22 C23 C24 126.4(5) . . ?
C22 C23 H23 116.8 . . ?
C24 C23 H23 116.8 . . ?
C29 C24 C25 116.8(5) . . ?
C29 C24 C23 119.4(5) . . ?
C25 C24 C23 123.8(5) . . ?
C26 C25 C24 122.0(5) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C25 C26 C27 119.0(5) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
O1 C27 C28 124.6(5) . . ?
O1 C27 C26 115.2(5) . . ?
C28 C27 C26 120.2(5) . . ?
C29 C28 C27 119.3(5) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C24 122.6(5) . . ?
C28 C29 H29 118.7 . . ?
C24 C29 H29 118.7 . . ?
O1 C30 C31' 109.3(18) . . ?
O1 C30 C31 106.9(6) . . ?
C31' C30 C31 45.6(19) . . ?
O1 C30 H30A 110.3 . . ?
C31' C30 H30A 138.7 . . ?
C31 C30 H30A 110.3 . . ?
O1 C30 H30B 110.3 . . ?
C31' C30 H30B 67.1 . . ?
C31 C30 H30B 110.3 . . ?
H30A C30 H30B 108.6 . . ?
O1 C30 H30C 105.3 . . ?
C31' C30 H30C 107.6 . . ?
C31 C30 H30C 64.3 . . ?
H30A C30 H30C 50.3 . . ?
H30B C30 H30C 143.7 . . ?
O1 C30 H30D 112.9 . . ?
C31' C30 H30D 116.5 . . ?
C31 C30 H30D 140.2 . . ?
H30A C30 H30D 55.9 . . ?
H30B C30 H30D 55.0 . . ?
H30C C30 H30D 104.4 . . ?
O2 C31 C30 109.5(15) . . ?
O2 C31 H30C 150.7 . . ?
C30 C31 H30C 42.0 . . ?
O2 C31 H31A 109.8 . . ?
C30 C31 H31A 109.8 . . ?
H30C C31 H31A 90.8 . . ?
O2 C31 H31B 109.8 . . ?
C30 C31 H31B 109.8 . . ?
H30C C31 H31B 81.6 . . ?
H31A C31 H31B 108.2 . . ?
O2 C32 C33 112.6(19) . . ?
O2 C32 H32A 109.1 . . ?
C33 C32 H32A 109.1 . . ?
O2 C32 H32B 109.1 . . ?
C33 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
O3 C33 C32 115.0(15) . . ?
O3 C33 H33A 108.5 . . ?
C32 C33 H33A 108.5 . . ?
O3 C33 H33B 108.5 . . ?
C32 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
O2' C31' C30 117(6) . . ?
O2' C31' H31C 108.1 . . ?
C30 C31' H31C 108.1 . . ?
O2' C31' H31D 108.1 . . ?
C30 C31' H31D 108.1 . . ?
H31C C31' H31D 107.3 . . ?
O2' C32' C33' 113(6) . . ?
O2' C32' H32C 108.9 . . ?
C33' C32' H32C 108.9 . . ?
O2' C32' H32D 108.9 . . ?
C33' C32' H32D 108.9 . . ?
H32C C32' H32D 107.7 . . ?
O3' C33' C32' 112(5) . . ?
O3' C33' H33C 109.2 . . ?
C32' C33' H33C 109.2 . . ?
O3' C33' H33D 109.2 . . ?
C32' C33' H33D 109.2 . . ?
H33C C33' H33D 107.9 . . ?
O3' C34' H34D 109.5 . . ?
O3' C34' H34E 109.5 . . ?
H34D C34' H34E 109.5 . . ?
O3' C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 1.1(7) . . . . ?
C5 N1 C1 C6 -179.6(4) . . . . ?
N1 C1 C2 C3 -1.3(7) . . . . ?
C6 C1 C2 C3 179.4(4) . . . . ?
C1 C2 C3 C4 1.5(7) . . . . ?
C1 C2 C3 C16 -174.7(4) . . . . ?
C2 C3 C4 C5 -1.6(7) . . . . ?
C16 C3 C4 C5 174.7(4) . . . . ?
C1 N1 C5 C4 -1.2(7) . . . . ?
C1 N1 C5 C11 178.0(4) . . . . ?
C3 C4 C5 N1 1.4(7) . . . . ?
C3 C4 C5 C11 -177.7(4) . . . . ?
C10 N2 C6 C7 -0.9(8) . . . . ?
C10 N2 C6 C1 178.9(5) . . . . ?
N1 C1 C6 N2 -173.9(4) . . . . ?
C2 C1 C6 N2 5.4(7) . . . . ?
N1 C1 C6 C7 5.8(7) . . . . ?
C2 C1 C6 C7 -174.8(5) . . . . ?
N2 C6 C7 C8 0.5(8) . . . . ?
C1 C6 C7 C8 -179.2(5) . . . . ?
C6 C7 C8 C9 0.0(9) . . . . ?
C7 C8 C9 C10 -0.1(10) . . . . ?
C6 N2 C10 C9 0.7(9) . . . . ?
C8 C9 C10 N2 -0.3(10) . . . . ?
C15 N3 C11 C12 0.0(9) . . . . ?
C15 N3 C11 C5 -180.0(6) . . . . ?
N1 C5 C11 N3 -167.4(5) . . . . ?
C4 C5 C11 N3 11.8(7) . . . . ?
N1 C5 C11 C12 12.7(7) . . . . ?
C4 C5 C11 C12 -168.2(5) . . . . ?
N3 C11 C12 C13 -0.5(9) . . . . ?
C5 C11 C12 C13 179.4(5) . . . . ?
C11 C12 C13 C14 0.7(9) . . . . ?
C12 C13 C14 C15 -0.3(11) . . . . ?
C11 N3 C15 C14 0.4(11) . . . . ?
C13 C14 C15 N3 -0.3(12) . . . . ?
C2 C3 C16 C17 -155.2(5) . . . . ?
C4 C3 C16 C17 28.7(7) . . . . ?
C2 C3 C16 C21 27.1(7) . . . . ?
C4 C3 C16 C21 -149.1(5) . . . . ?
C21 C16 C17 C18 -0.9(8) . . . . ?
C3 C16 C17 C18 -178.7(5) . . . . ?
C16 C17 C18 C19 -0.4(9) . . . . ?
C17 C18 C19 C20 1.4(8) . . . . ?
C17 C18 C19 C22 -176.2(5) . . . . ?
C18 C19 C20 C21 -1.1(8) . . . . ?
C22 C19 C20 C21 176.4(5) . . . . ?
C19 C20 C21 C16 -0.2(8) . . . . ?
C17 C16 C21 C20 1.2(8) . . . . ?
C3 C16 C21 C20 179.0(5) . . . . ?
C18 C19 C22 C23 167.0(6) . . . . ?
C20 C19 C22 C23 -10.5(9) . . . . ?
C19 C22 C23 C24 -174.5(5) . . . . ?
C22 C23 C24 C29 170.0(5) . . . . ?
C22 C23 C24 C25 -8.6(9) . . . . ?
C29 C24 C25 C26 -1.3(8) . . . . ?
C23 C24 C25 C26 177.3(5) . . . . ?
C24 C25 C26 C27 -0.6(8) . . . . ?
C30 O1 C27 C28 -3.4(8) . . . . ?
C30 O1 C27 C26 177.1(5) . . . . ?
C25 C26 C27 O1 -179.6(5) . . . . ?
C25 C26 C27 C28 0.8(8) . . . . ?
O1 C27 C28 C29 -178.6(5) . . . . ?
C26 C27 C28 C29 0.9(8) . . . . ?
C27 C28 C29 C24 -2.9(8) . . . . ?
C25 C24 C29 C28 3.0(8) . . . . ?
C23 C24 C29 C28 -175.6(5) . . . . ?
C27 O1 C30 C31' -145(2) . . . . ?
C27 O1 C30 C31 166.5(7) . . . . ?
C32 O2 C31 C30 82(2) . . . . ?
O1 C30 C31 O2 72.4(17) . . . . ?
C31' C30 C31 O2 -28(3) . . . . ?
C31 O2 C32 C33 149.0(19) . . . . ?
C34 O3 C33 C32 -168.6(13) . . . . ?
O2 C32 C33 O3 -60(2) . . . . ?
C32' O2' C31' C30 -136(5) . . . . ?
O1 C30 C31' O2' -73(6) . . . . ?
C31 C30 C31' O2' 22(5) . . . . ?
C31' O2' C32' C33' -138(7) . . . . ?
C34' O3' C33' C32' -84(6) . . . . ?
O2' C32' C33' O3' 142(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.842
_diffrn_reflns_theta_full        28.94
_diffrn_measured_fraction_theta_full 0.842
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.078
