# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_sg744
_database_code_depnum_ccdc_archive 'CCDC 1554340'
_audit_update_record             
;
2017-06-14 deposited with the CCDC.
2017-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H42 N O2 Zn0.50'
_chemical_formula_weight         457.31

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbcn

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

_cell_length_a                   18.7049(11)
_cell_length_b                   11.8936(7)
_cell_length_c                   23.2743(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5177.8(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3852
_cell_measurement_theta_min      1.75
_cell_measurement_theta_max      27.46

_exptl_crystal_description       cubes
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1984
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9261
_exptl_absorpt_correction_T_max  0.9499
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  BrukerApex2
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            76734
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         27.46
_reflns_number_total             5775
_reflns_number_gt                3852
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0506P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5775
_refine_ls_number_parameters     296
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0957
_refine_ls_wR_factor_gt          0.0887
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_restrained_S_all      0.945
_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 0.0000 0.82732(2) 0.2500 0.01402(9) Uani 1 2 d S . .
O1 O 0.08103(7) 0.92160(10) 0.26636(5) 0.0167(3) Uani 1 1 d . . .
C14 C 0.19731(12) 1.0030(2) 0.51788(9) 0.0362(6) Uani 1 1 d . . .
H14A H 0.1540 0.9581 0.5237 0.054 Uiso 1 1 calc R . .
H14B H 0.1841 1.0782 0.5043 0.054 Uiso 1 1 calc R . .
H14C H 0.2233 1.0094 0.5543 0.054 Uiso 1 1 calc R . .
N1 N 0.01258(8) 0.73041(12) 0.31994(6) 0.0144(4) Uani 1 1 d . . .
C21 C -0.09974(10) 0.64157(15) 0.34774(8) 0.0153(4) Uani 1 1 d . . .
O2 O 1.01212(8) 0.19032(13) 0.05763(7) 0.0428(4) Uani 1 1 d . . .
C2 C 0.06181(9) 0.75428(15) 0.35720(8) 0.0148(4) Uani 1 1 d . . .
H2 H 0.0656 0.7032 0.3884 0.018 Uiso 1 1 calc R . .
C3 C 0.11127(9) 0.84579(14) 0.35845(8) 0.0141(4) Uani 1 1 d . . .
C1 C 0.11860(9) 0.92682(15) 0.31362(8) 0.0145(4) Uani 1 1 d . . .
C7 C 0.16870(10) 1.01638(15) 0.32282(8) 0.0152(4) Uani 1 1 d . . .
C6 C 0.20794(9) 1.01719(15) 0.37294(8) 0.0172(4) Uani 1 1 d . . .
H6 H 0.2413 1.0765 0.3781 0.021 Uiso 1 1 calc R . .
C5 C 0.20227(10) 0.93692(15) 0.41695(8) 0.0154(4) Uani 1 1 d . . .
C4 C 0.15353(10) 0.85315(15) 0.40836(8) 0.0160(4) Uani 1 1 d . . .
H4 H 0.1479 0.7975 0.4373 0.019 Uiso 1 1 calc R . .
C12 C 0.24478(10) 0.94606(15) 0.47331(8) 0.0188(4) Uani 1 1 d . . .
C15 C 0.31310(11) 1.01391(18) 0.46655(9) 0.0299(5) Uani 1 1 d . . .
H15A H 0.3012 1.0907 0.4546 0.045 Uiso 1 1 calc R . .
H15B H 0.3435 0.9788 0.4373 0.045 Uiso 1 1 calc R . .
H15C H 0.3387 1.0160 0.5033 0.045 Uiso 1 1 calc R . .
C13 C 0.26602(13) 0.82918(17) 0.49489(11) 0.0403(7) Uani 1 1 d . . .
H13A H 0.2979 0.8367 0.5281 0.061 Uiso 1 1 calc R . .
H13B H 0.2908 0.7884 0.4642 0.061 Uiso 1 1 calc R . .
H13C H 0.2230 0.7876 0.5062 0.061 Uiso 1 1 calc R . .
C8 C 0.17679(10) 1.11027(15) 0.27757(8) 0.0175(4) Uani 1 1 d . . .
C10 C 0.23196(11) 1.19898(16) 0.29502(9) 0.0290(5) Uani 1 1 d . . .
H10A H 0.2788 1.1632 0.2999 0.044 Uiso 1 1 calc R . .
H10B H 0.2174 1.2339 0.3313 0.044 Uiso 1 1 calc R . .
H10C H 0.2351 1.2566 0.2650 0.044 Uiso 1 1 calc R . .
C11 C 0.20138(11) 1.05883(17) 0.22042(9) 0.0238(5) Uani 1 1 d . . .
H11A H 0.2069 1.1185 0.1917 0.036 Uiso 1 1 calc R . .
H11B H 0.1656 1.0045 0.2071 0.036 Uiso 1 1 calc R . .
H11C H 0.2473 1.0206 0.2260 0.036 Uiso 1 1 calc R . .
C9 C 0.10461(10) 1.17093(16) 0.27041(9) 0.0216(5) Uani 1 1 d . . .
H9A H 0.0898 1.2026 0.3074 0.032 Uiso 1 1 calc R . .
H9B H 0.0685 1.1172 0.2571 0.032 Uiso 1 1 calc R . .
H9C H 0.1096 1.2316 0.2422 0.032 Uiso 1 1 calc R . .
C16 C -0.02786(10) 0.62999(15) 0.33199(8) 0.0142(4) Uani 1 1 d . . .
C20 C -0.13760(10) 0.54548(16) 0.36165(8) 0.0177(4) Uani 1 1 d . . .
H20 H -0.1862 0.5525 0.3729 0.021 Uiso 1 1 calc R . .
C19 C -0.10698(10) 0.43873(16) 0.35973(8) 0.0182(4) Uani 1 1 d . . .
C18 C -0.03586(10) 0.43049(15) 0.34258(8) 0.0183(4) Uani 1 1 d . . .
H18 H -0.0143 0.3583 0.3405 0.022 Uiso 1 1 calc R . .
C17 C 0.00464(10) 0.52452(15) 0.32847(8) 0.0156(4) Uani 1 1 d . . .
C23 C 0.08127(10) 0.51030(16) 0.30904(9) 0.0208(4) Uani 1 1 d . . .
H23A H 0.1136 0.5338 0.3399 0.031 Uiso 1 1 calc R . .
H23B H 0.0898 0.5567 0.2749 0.031 Uiso 1 1 calc R . .
H23C H 0.0901 0.4312 0.2997 0.031 Uiso 1 1 calc R . .
C24 C -0.14984(11) 0.33616(16) 0.37570(9) 0.0271(5) Uani 1 1 d . . .
H24A H -0.1803 0.3535 0.4088 0.041 Uiso 1 1 calc R . .
H24B H -0.1173 0.2745 0.3856 0.041 Uiso 1 1 calc R . .
H24C H -0.1798 0.3137 0.3431 0.041 Uiso 1 1 calc R . .
C22 C -0.13449(10) 0.75583(15) 0.35178(9) 0.0225(5) Uani 1 1 d . . .
H22A H -0.1846 0.7471 0.3632 0.034 Uiso 1 1 calc R . .
H22B H -0.1320 0.7933 0.3143 0.034 Uiso 1 1 calc R . .
H22C H -0.1094 0.8013 0.3805 0.034 Uiso 1 1 calc R . .
C28 C 0.99251(13) 0.35131(19) 0.00079(11) 0.0400(6) Uani 1 1 d . . .
H28A H 0.9803 0.3957 0.0349 0.060 Uiso 1 1 calc R . .
H28B H 0.9663 0.3805 -0.0325 0.060 Uiso 1 1 calc R . .
H28C H 1.0440 0.3566 -0.0064 0.060 Uiso 1 1 calc R . .
C27 C 0.97240(13) 0.2308(2) 0.01057(12) 0.0452(7) Uani 1 1 d . . .
H27A H 0.9206 0.2248 0.0187 0.054 Uiso 1 1 calc R . .
H27B H 0.9831 0.1857 -0.0241 0.054 Uiso 1 1 calc R . .
C26 C 0.99045(13) 0.0843(2) 0.07638(11) 0.0422(6) Uani 1 1 d . . .
H26A H 0.9938 0.0298 0.0443 0.051 Uiso 1 1 calc R . .
H26B H 0.9400 0.0874 0.0893 0.051 Uiso 1 1 calc R . .
C25 C 1.03695(13) 0.0469(2) 0.12483(10) 0.0389(6) Uani 1 1 d . . .
H25A H 1.0870 0.0466 0.1123 0.058 Uiso 1 1 calc R . .
H25B H 1.0231 -0.0291 0.1367 0.058 Uiso 1 1 calc R . .
H25C H 1.0313 0.0986 0.1573 0.058 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 O1 1.9234(12) . ?
Zn1 O1 1.9234(12) 3 ?
Zn1 N1 2.0083(15) . ?
Zn1 N1 2.0083(15) 3 ?
O1 C1 1.307(2) . ?
C14 C12 1.524(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N1 C2 1.296(2) . ?
N1 C16 1.441(2) . ?
C21 C20 1.383(2) . ?
C21 C16 1.400(3) . ?
C21 C22 1.509(2) . ?
O2 C26 1.395(3) . ?
O2 C27 1.408(3) . ?
C2 C3 1.429(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.408(3) . ?
C3 C1 1.427(2) . ?
C1 C7 1.435(2) . ?
C7 C6 1.378(3) . ?
C7 C8 1.542(3) . ?
C6 C5 1.404(3) . ?
C6 H6 0.9500 . ?
C5 C4 1.365(2) . ?
C5 C12 1.538(3) . ?
C4 H4 0.9500 . ?
C12 C15 1.520(3) . ?
C12 C13 1.531(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C8 C10 1.531(3) . ?
C8 C11 1.535(3) . ?
C8 C9 1.540(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C16 C17 1.396(2) . ?
C20 C19 1.394(3) . ?
C20 H20 0.9500 . ?
C19 C18 1.392(3) . ?
C19 C24 1.506(3) . ?
C18 C17 1.390(3) . ?
C18 H18 0.9500 . ?
C17 C23 1.512(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C28 C27 1.500(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C26 C25 1.492(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 108.68(7) . 3 ?
O1 Zn1 N1 94.69(5) . . ?
O1 Zn1 N1 125.97(6) 3 . ?
O1 Zn1 N1 125.97(6) . 3 ?
O1 Zn1 N1 94.69(5) 3 3 ?
N1 Zn1 N1 109.95(8) . 3 ?
C1 O1 Zn1 128.18(11) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C2 N1 C16 115.09(15) . . ?
C2 N1 Zn1 119.98(12) . . ?
C16 N1 Zn1 124.88(11) . . ?
C20 C21 C16 118.15(17) . . ?
C20 C21 C22 120.59(17) . . ?
C16 C21 C22 121.22(17) . . ?
C26 O2 C27 113.51(18) . . ?
N1 C2 C3 129.82(17) . . ?
N1 C2 H2 115.1 . . ?
C3 C2 H2 115.1 . . ?
C4 C3 C1 120.49(16) . . ?
C4 C3 C2 115.32(16) . . ?
C1 C3 C2 124.18(17) . . ?
O1 C1 C3 122.13(16) . . ?
O1 C1 C7 120.80(16) . . ?
C3 C1 C7 117.07(16) . . ?
C6 C7 C1 118.64(17) . . ?
C6 C7 C8 121.37(16) . . ?
C1 C7 C8 119.99(16) . . ?
C7 C6 C5 124.92(17) . . ?
C7 C6 H6 117.5 . . ?
C5 C6 H6 117.5 . . ?
C4 C5 C6 116.09(17) . . ?
C4 C5 C12 121.46(17) . . ?
C6 C5 C12 122.35(16) . . ?
C5 C4 C3 122.76(17) . . ?
C5 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
C15 C12 C14 108.93(16) . . ?
C15 C12 C13 107.34(17) . . ?
C14 C12 C13 109.37(18) . . ?
C15 C12 C5 112.58(16) . . ?
C14 C12 C5 108.10(16) . . ?
C13 C12 C5 110.48(15) . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C8 C11 107.63(16) . . ?
C10 C8 C9 107.27(15) . . ?
C11 C8 C9 110.84(16) . . ?
C10 C8 C7 112.58(16) . . ?
C11 C8 C7 109.43(15) . . ?
C9 C8 C7 109.09(15) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C17 C16 C21 121.44(17) . . ?
C17 C16 N1 120.30(16) . . ?
C21 C16 N1 118.26(17) . . ?
C21 C20 C19 122.33(17) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C18 C19 C20 117.78(17) . . ?
C18 C19 C24 121.48(18) . . ?
C20 C19 C24 120.74(17) . . ?
C17 C18 C19 122.12(18) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C18 C17 C16 118.14(18) . . ?
C18 C17 C23 119.81(17) . . ?
C16 C17 C23 122.04(17) . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O2 C27 C28 108.19(19) . . ?
O2 C27 H27A 110.1 . . ?
C28 C27 H27A 110.1 . . ?
O2 C27 H27B 110.1 . . ?
C28 C27 H27B 110.1 . . ?
H27A C27 H27B 108.4 . . ?
O2 C26 C25 109.69(19) . . ?
O2 C26 H26A 109.7 . . ?
C25 C26 H26A 109.7 . . ?
O2 C26 H26B 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
O1 Zn1 O1 C1 119.33(15) 3 . . . ?
N1 Zn1 O1 C1 -11.20(15) . . . . ?
N1 Zn1 O1 C1 -130.06(14) 3 . . . ?
O1 Zn1 N1 C2 4.44(14) . . . . ?
O1 Zn1 N1 C2 -112.73(14) 3 . . . ?
N1 Zn1 N1 C2 135.49(15) 3 . . . ?
O1 Zn1 N1 C16 -172.90(14) . . . . ?
O1 Zn1 N1 C16 69.93(16) 3 . . . ?
N1 Zn1 N1 C16 -41.85(12) 3 . . . ?
C16 N1 C2 C3 179.66(18) . . . . ?
Zn1 N1 C2 C3 2.1(3) . . . . ?
N1 C2 C3 C4 174.07(18) . . . . ?
N1 C2 C3 C1 -5.2(3) . . . . ?
Zn1 O1 C1 C3 11.1(2) . . . . ?
Zn1 O1 C1 C7 -168.02(12) . . . . ?
C4 C3 C1 O1 178.95(17) . . . . ?
C2 C3 C1 O1 -1.8(3) . . . . ?
C4 C3 C1 C7 -1.9(3) . . . . ?
C2 C3 C1 C7 177.32(17) . . . . ?
O1 C1 C7 C6 -178.93(17) . . . . ?
C3 C1 C7 C6 1.9(3) . . . . ?
O1 C1 C7 C8 2.1(3) . . . . ?
C3 C1 C7 C8 -176.99(16) . . . . ?
C1 C7 C6 C5 -0.9(3) . . . . ?
C8 C7 C6 C5 178.05(17) . . . . ?
C7 C6 C5 C4 -0.3(3) . . . . ?
C7 C6 C5 C12 -176.67(18) . . . . ?
C6 C5 C4 C3 0.4(3) . . . . ?
C12 C5 C4 C3 176.75(17) . . . . ?
C1 C3 C4 C5 0.8(3) . . . . ?
C2 C3 C4 C5 -178.53(17) . . . . ?
C4 C5 C12 C15 158.64(18) . . . . ?
C6 C5 C12 C15 -25.2(3) . . . . ?
C4 C5 C12 C14 -81.0(2) . . . . ?
C6 C5 C12 C14 95.1(2) . . . . ?
C4 C5 C12 C13 38.7(3) . . . . ?
C6 C5 C12 C13 -145.21(19) . . . . ?
C6 C7 C8 C10 0.5(3) . . . . ?
C1 C7 C8 C10 179.35(17) . . . . ?
C6 C7 C8 C11 120.09(19) . . . . ?
C1 C7 C8 C11 -61.0(2) . . . . ?
C6 C7 C8 C9 -118.50(19) . . . . ?
C1 C7 C8 C9 60.4(2) . . . . ?
C20 C21 C16 C17 2.0(3) . . . . ?
C22 C21 C16 C17 179.67(17) . . . . ?
C20 C21 C16 N1 -177.31(16) . . . . ?
C22 C21 C16 N1 0.3(3) . . . . ?
C2 N1 C16 C17 -68.5(2) . . . . ?
Zn1 N1 C16 C17 108.99(17) . . . . ?
C2 N1 C16 C21 110.89(19) . . . . ?
Zn1 N1 C16 C21 -71.7(2) . . . . ?
C16 C21 C20 C19 -0.9(3) . . . . ?
C22 C21 C20 C19 -178.51(18) . . . . ?
C21 C20 C19 C18 -0.6(3) . . . . ?
C21 C20 C19 C24 179.47(18) . . . . ?
C20 C19 C18 C17 0.9(3) . . . . ?
C24 C19 C18 C17 -179.11(18) . . . . ?
C19 C18 C17 C16 0.2(3) . . . . ?
C19 C18 C17 C23 -178.84(18) . . . . ?
C21 C16 C17 C18 -1.7(3) . . . . ?
N1 C16 C17 C18 177.63(16) . . . . ?
C21 C16 C17 C23 177.29(17) . . . . ?
N1 C16 C17 C23 -3.4(3) . . . . ?
C26 O2 C27 C28 170.9(2) . . . . ?
C27 O2 C26 C25 178.1(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.057
####################################################################### 
# 
# 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_sg733_0m_l_new
_database_code_depnum_ccdc_archive 'CCDC 1554333'
_audit_update_record             
;
2017-06-14 deposited with the CCDC.
2017-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H74 N2 O3.50'
_chemical_formula_weight         891.22

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           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   14.0407(12)
_cell_length_b                   14.9293(12)
_cell_length_c                   15.0232(12)
_cell_angle_alpha                63.972(4)
_cell_angle_beta                 84.451(4)
_cell_angle_gamma                74.293(4)
_cell_volume                     2723.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7904
_cell_measurement_theta_min      1.88
_cell_measurement_theta_max      23.50

_exptl_crystal_description       plates
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             964
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9901
_exptl_absorpt_correction_T_max  0.9954
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43478
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_sigmaI/netI    0.0870
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         23.50
_reflns_number_total             7904
_reflns_number_gt                4690
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1460P)²+6.5596P] 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     SHELXL
_refine_ls_extinction_coef       0.012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7904
_refine_ls_number_parameters     604
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1548
_refine_ls_R_factor_gt           0.0951
_refine_ls_wR_factor_ref         0.2976
_refine_ls_wR_factor_gt          0.2489
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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
O3 O -0.1220(2) 0.7800(2) 0.6861(2) 0.0292(8) Uani 1 1 d . . .
O1 O 0.1864(2) 0.6270(2) 0.6912(2) 0.0327(9) Uani 1 1 d . . .
H1 H 0.1279 0.6435 0.6704 0.049 Uiso 1 1 calc R . .
O2 O 0.1164(3) 0.9200(3) 0.7966(3) 0.0461(10) Uani 1 1 d . . .
H2 H 0.0619 0.9314 0.7699 0.069 Uiso 1 1 calc R . .
N1 N 0.0069(3) 0.6117(3) 0.6844(3) 0.0284(10) Uani 1 1 d . . .
C61 C 0.0366(6) 0.8101(6) 0.2816(6) 0.079(2) Uiso 1 1 d . . .
C35 C 0.3409(4) 0.4506(4) 1.0628(4) 0.0375(13) Uani 1 1 d . . .
H35A H 0.3409 0.4481 0.9988 0.056 Uiso 1 1 calc R . .
H35B H 0.3605 0.3803 1.1155 0.056 Uiso 1 1 calc R . .
H35C H 0.3880 0.4889 1.0620 0.056 Uiso 1 1 calc R . .
C34 C 0.2371(4) 0.5046(4) 1.0820(3) 0.0322(12) Uani 1 1 d . . .
C27 C 0.2039(4) 0.6137(4) 1.0001(3) 0.0319(12) Uani 1 1 d . . .
C25 C 0.1173(4) 0.6503(4) 0.9466(4) 0.0358(13) Uani 1 1 d . . .
H25 H 0.0770 0.6049 0.9570 0.043 Uiso 1 1 calc R . .
C24 C 0.0872(4) 0.7517(4) 0.8776(4) 0.0319(12) Uani 1 1 d . . .
C23 C -0.0101(4) 0.7880(4) 0.8287(4) 0.0360(13) Uani 1 1 d . . .
H23 H -0.0477 0.7397 0.8406 0.043 Uiso 1 1 calc R . .
N2 N -0.0457(3) 0.8823(3) 0.7705(3) 0.0360(11) Uani 1 1 d . . .
C1 C -0.1429(4) 0.9184(4) 0.7288(3) 0.0319(12) Uani 1 1 d . . .
C53 C -0.1839(4) 0.8701(3) 0.6854(3) 0.0279(12) Uani 1 1 d . . .
C10 C -0.1550(4) 0.7331(3) 0.6390(3) 0.0273(11) Uani 1 1 d . . .
C11 C -0.0879(3) 0.6443(3) 0.6396(3) 0.0271(11) Uani 1 1 d . . .
C38 C 0.0393(3) 0.5148(4) 0.7441(3) 0.0270(11) Uani 1 1 d . . .
H38 H -0.0043 0.4713 0.7610 0.032 Uiso 1 1 calc R . .
C39 C 0.1387(4) 0.4702(3) 0.7858(3) 0.0256(11) Uani 1 1 d . . .
C44 C 0.1638(4) 0.3655(3) 0.8536(3) 0.0263(11) Uani 1 1 d . . .
H44 H 0.1145 0.3282 0.8730 0.032 Uiso 1 1 calc R . .
C43 C 0.2578(4) 0.3165(3) 0.8920(3) 0.0272(11) Uani 1 1 d . . .
C45 C 0.2883(4) 0.2027(3) 0.9672(4) 0.0300(12) Uani 1 1 d . . .
C48 C 0.3188(4) 0.1962(4) 1.0662(4) 0.0410(14) Uani 1 1 d . . .
H48A H 0.2616 0.2297 1.0934 0.061 Uiso 1 1 calc R . .
H48B H 0.3717 0.2311 1.0549 0.061 Uiso 1 1 calc R . .
H48C H 0.3425 0.1237 1.1132 0.061 Uiso 1 1 calc R . .
C51 C 0.3694(4) 0.6278(4) 0.7767(4) 0.0369(13) Uani 1 1 d . . .
H51A H 0.3059 0.6752 0.7460 0.055 Uiso 1 1 calc R . .
H51B H 0.4223 0.6634 0.7505 0.055 Uiso 1 1 calc R . .
H51C H 0.3668 0.6047 0.8486 0.055 Uiso 1 1 calc R . .
C49 C 0.3902(4) 0.5341(3) 0.7532(3) 0.0287(12) Uani 1 1 d . . .
C41 C 0.3093(3) 0.4774(3) 0.7905(3) 0.0251(11) Uani 1 1 d . . .
C40 C 0.2111(4) 0.5260(3) 0.7562(3) 0.0264(11) Uani 1 1 d . . .
C46 C 0.3770(4) 0.1448(4) 0.9281(4) 0.0414(14) Uani 1 1 d . . .
H46A H 0.3941 0.0715 0.9742 0.062 Uiso 1 1 calc R . .
H46B H 0.4337 0.1733 0.9221 0.062 Uiso 1 1 calc R . .
H46C H 0.3596 0.1528 0.8629 0.062 Uiso 1 1 calc R . .
C47 C 0.2045(4) 0.1513(4) 0.9855(4) 0.0376(13) Uani 1 1 d . . .
H47A H 0.1478 0.1873 1.0110 0.056 Uiso 1 1 calc R . .
H47B H 0.2264 0.0792 1.0341 0.056 Uiso 1 1 calc R . .
H47C H 0.1851 0.1540 0.9233 0.056 Uiso 1 1 calc R . .
C42 C 0.3284(4) 0.3743(3) 0.8586(3) 0.0288(12) Uani 1 1 d . . .
H42 H 0.3942 0.3405 0.8843 0.035 Uiso 1 1 calc R . .
C29 C 0.1455(4) 0.8201(4) 0.8603(4) 0.0366(13) Uani 1 1 d . . .
C28 C 0.2393(4) 0.7846(4) 0.9088(4) 0.0314(12) Uani 1 1 d . . .
C30 C 0.3086(4) 0.8537(4) 0.8886(4) 0.0386(13) Uani 1 1 d . . .
C33 C 0.3335(5) 0.8968(4) 0.7781(4) 0.0521(16) Uani 1 1 d . . .
H33A H 0.3626 0.8396 0.7602 0.078 Uiso 1 1 calc R . .
H33B H 0.3808 0.9385 0.7654 0.078 Uiso 1 1 calc R . .
H33C H 0.2729 0.9398 0.7382 0.078 Uiso 1 1 calc R . .
C31 C 0.4060(5) 0.7961(4) 0.9475(5) 0.0549(17) Uani 1 1 d . . .
H31A H 0.3927 0.7682 1.0186 0.082 Uiso 1 1 calc R . .
H31B H 0.4482 0.8435 0.9318 0.082 Uiso 1 1 calc R . .
H31C H 0.4397 0.7394 0.9301 0.082 Uiso 1 1 calc R . .
C32 C 0.2602(5) 0.9425(4) 0.9151(5) 0.0547(17) Uani 1 1 d . . .
H32A H 0.1979 0.9817 0.8770 0.082 Uiso 1 1 calc R . .
H32B H 0.3046 0.9878 0.8992 0.082 Uiso 1 1 calc R . .
H32C H 0.2468 0.9155 0.9861 0.082 Uiso 1 1 calc R . .
C26 C 0.2627(4) 0.6830(4) 0.9789(3) 0.0309(12) Uani 1 1 d . . .
H26 H 0.3233 0.6581 1.0154 0.037 Uiso 1 1 calc R . .
C37 C 0.2388(4) 0.5125(4) 1.1814(4) 0.0405(14) Uani 1 1 d . . .
H37A H 0.2852 0.5526 1.1775 0.061 Uiso 1 1 calc R . .
H37B H 0.2598 0.4432 1.2354 0.061 Uiso 1 1 calc R . .
H37C H 0.1723 0.5467 1.1941 0.061 Uiso 1 1 calc R . .
C36 C 0.1668(4) 0.4385(4) 1.0907(4) 0.0407(14) Uani 1 1 d . . .
H36A H 0.0999 0.4713 1.1038 0.061 Uiso 1 1 calc R . .
H36B H 0.1897 0.3698 1.1452 0.061 Uiso 1 1 calc R . .
H36C H 0.1659 0.4321 1.0286 0.061 Uiso 1 1 calc R . .
C2 C -0.1985(4) 1.0113(4) 0.7275(4) 0.0340(13) Uani 1 1 d . . .
H2A H -0.1703 1.0458 0.7541 0.041 Uiso 1 1 calc R . .
C3 C -0.2947(4) 1.0550(4) 0.6883(4) 0.0360(13) Uani 1 1 d . . .
C4 C -0.3325(4) 1.0033(3) 0.6481(4) 0.0333(13) Uani 1 1 d . . .
H4 H -0.3984 1.0317 0.6220 0.040 Uiso 1 1 calc R . .
C5 C -0.2782(4) 0.9119(3) 0.6444(3) 0.0295(12) Uani 1 1 d . . .
C6 C -0.3230(4) 0.8623(3) 0.5957(3) 0.0306(12) Uani 1 1 d . . .
C9 C -0.2474(4) 0.7679(4) 0.5946(3) 0.0296(12) Uani 1 1 d . . .
C14 C -0.2723(4) 0.7126(4) 0.5499(3) 0.0298(12) Uani 1 1 d . . .
H14 H -0.3361 0.7360 0.5195 0.036 Uiso 1 1 calc R . .
C13 C -0.2072(4) 0.6242(4) 0.5482(3) 0.0289(12) Uani 1 1 d . . .
C12 C -0.1158(4) 0.5908(4) 0.5944(3) 0.0292(12) Uani 1 1 d . . .
H12 H -0.0707 0.5300 0.5955 0.035 Uiso 1 1 calc R . .
C15 C -0.2403(4) 0.5678(4) 0.4979(4) 0.0339(12) Uani 1 1 d . . .
C18 C -0.2621(5) 0.6402(4) 0.3865(4) 0.0495(16) Uani 1 1 d . . .
H18A H -0.2847 0.6045 0.3545 0.074 Uiso 1 1 calc R . .
H18B H -0.2018 0.6596 0.3552 0.074 Uiso 1 1 calc R . .
H18C H -0.3138 0.7023 0.3793 0.074 Uiso 1 1 calc R . .
C16 C -0.1629(4) 0.4708(4) 0.5071(4) 0.0454(15) Uani 1 1 d . . .
H16A H -0.1519 0.4218 0.5771 0.068 Uiso 1 1 calc R . .
H16B H -0.1008 0.4883 0.4793 0.068 Uiso 1 1 calc R . .
H16C H -0.1860 0.4395 0.4708 0.068 Uiso 1 1 calc R . .
C17 C -0.3356(4) 0.5382(4) 0.5447(4) 0.0449(14) Uani 1 1 d . . .
H17A H -0.3241 0.4953 0.6160 0.067 Uiso 1 1 calc R . .
H17B H -0.3555 0.4996 0.5143 0.067 Uiso 1 1 calc R . .
H17C H -0.3882 0.6008 0.5336 0.067 Uiso 1 1 calc R . .
C7 C -0.4133(4) 0.8297(4) 0.6545(4) 0.0379(13) Uani 1 1 d . . .
H7A H -0.3921 0.7783 0.7221 0.057 Uiso 1 1 calc R . .
H7B H -0.4443 0.8000 0.6220 0.057 Uiso 1 1 calc R . .
H7C H -0.4612 0.8901 0.6568 0.057 Uiso 1 1 calc R . .
C8 C -0.3558(4) 0.9399(4) 0.4880(4) 0.0384(13) Uani 1 1 d . . .
H8A H -0.4048 1.0008 0.4880 0.058 Uiso 1 1 calc R . .
H8B H -0.3852 0.9076 0.4572 0.058 Uiso 1 1 calc R . .
H8C H -0.2983 0.9607 0.4506 0.058 Uiso 1 1 calc R . .
C19 C -0.3541(4) 1.1567(4) 0.6899(4) 0.0433(15) Uani 1 1 d . . .
C22 C -0.4552(5) 1.1941(5) 0.6425(6) 0.080(3) Uani 1 1 d . . .
H22A H -0.4490 1.2043 0.5734 0.120 Uiso 1 1 calc R . .
H22B H -0.4896 1.2596 0.6448 0.120 Uiso 1 1 calc R . .
H22C H -0.4930 1.1429 0.6784 0.120 Uiso 1 1 calc R . .
C20 C -0.3628(5) 1.1426(5) 0.7973(5) 0.065(2) Uani 1 1 d . . .
H20A H -0.3988 1.0900 0.8349 0.098 Uiso 1 1 calc R . .
H20B H -0.3986 1.2080 0.7989 0.098 Uiso 1 1 calc R . .
H20C H -0.2965 1.1205 0.8270 0.098 Uiso 1 1 calc R . .
C21 C -0.2979(5) 1.2395(4) 0.6334(5) 0.0645(19) Uani 1 1 d . . .
H21A H -0.2334 1.2190 0.6662 0.097 Uiso 1 1 calc R . .
H21B H -0.3361 1.3053 0.6327 0.097 Uiso 1 1 calc R . .
H21C H -0.2881 1.2471 0.5652 0.097 Uiso 1 1 calc R . .
C52 C 0.4000(4) 0.5694(4) 0.6405(4) 0.0385(13) Uani 1 1 d . . .
H52A H 0.4194 0.5090 0.6262 0.058 Uiso 1 1 calc R . .
H52B H 0.4504 0.6085 0.6164 0.058 Uiso 1 1 calc R . .
H52C H 0.3363 0.6133 0.6072 0.058 Uiso 1 1 calc R . .
C50 C 0.4923(4) 0.4653(4) 0.8001(4) 0.0359(13) Uani 1 1 d . . .
H50A H 0.4905 0.4431 0.8719 0.054 Uiso 1 1 calc R . .
H50B H 0.5424 0.5042 0.7720 0.054 Uiso 1 1 calc R . .
H50C H 0.5089 0.4046 0.7862 0.054 Uiso 1 1 calc R . .
C81 C 0.0083(9) 0.7819(8) 0.2123(8) 0.123(4) Uiso 1 1 d . A .
C55 C 0.0808(8) 0.8004(8) 0.1259(8) 0.115(3) Uiso 1 1 d D . .
O10 O 0.0000 1.0000 0.5000 0.142(5) Uani 1 2 d S . .
C64 C 0.1566(7) 0.8893(7) 0.5708(6) 0.098(3) Uani 1 1 d . . .
C63 C 0.0745(11) 1.0118(10) 0.5531(9) 0.060(4) Uani 0.50 1 d P A .
C65 C 0.0793(10) 0.8779(8) 0.5198(11) 0.125(6) Uani 0.79(2) 1 d P A 2
C56 C -0.0395(10) 0.7971(9) 0.3581(9) 0.106(5) Uiso 0.79(2) 1 d P A 2
C60 C 0.0296(17) 0.9191(13) 0.0458(14) 0.246(9) Uiso 1 1 d D A .
C80 C 0.0050(13) 0.8353(12) 0.4317(12) 0.191(6) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3 C10 1.372(6) . ?
O3 C53 1.386(6) . ?
O1 C40 1.355(5) . ?
O1 H1 0.8400 . ?
O2 C29 1.342(6) . ?
O2 H2 0.8400 . ?
N1 C38 1.299(6) . ?
N1 C11 1.413(6) . ?
C61 C81 1.405(12) . ?
C61 C56 1.476(14) . ?
C35 C34 1.532(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C34 C27 1.525(7) . ?
C34 C36 1.534(7) . ?
C34 C37 1.552(7) . ?
C27 C25 1.366(7) . ?
C27 C26 1.405(7) . ?
C25 C24 1.380(7) . ?
C25 H25 0.9500 . ?
C24 C29 1.399(7) . ?
C24 C23 1.465(7) . ?
C23 N2 1.273(6) . ?
C23 H23 0.9500 . ?
N2 C1 1.419(6) . ?
C1 C2 1.388(7) . ?
C1 C53 1.410(7) . ?
C53 C5 1.377(7) . ?
C10 C9 1.376(7) . ?
C10 C11 1.400(7) . ?
C11 C12 1.395(7) . ?
C38 C39 1.443(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.405(7) . ?
C39 C44 1.407(6) . ?
C44 C43 1.364(6) . ?
C44 H44 0.9500 . ?
C43 C42 1.403(7) . ?
C43 C45 1.536(6) . ?
C45 C47 1.513(7) . ?
C45 C46 1.538(7) . ?
C45 C48 1.543(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C51 C49 1.537(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C49 C41 1.518(7) . ?
C49 C50 1.539(7) . ?
C49 C52 1.540(7) . ?
C41 C42 1.391(6) . ?
C41 C40 1.400(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C42 H42 0.9500 . ?
C29 C28 1.420(7) . ?
C28 C26 1.383(7) . ?
C28 C30 1.522(7) . ?
C30 C32 1.516(8) . ?
C30 C31 1.524(8) . ?
C30 C33 1.538(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C26 H26 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C2 C3 1.392(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.390(7) . ?
C3 C19 1.531(7) . ?
C4 C5 1.394(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.515(7) . ?
C6 C9 1.523(7) . ?
C6 C7 1.538(7) . ?
C6 C8 1.543(6) . ?
C9 C14 1.394(7) . ?
C14 C13 1.397(7) . ?
C14 H14 0.9500 . ?
C13 C12 1.379(7) . ?
C13 C15 1.528(7) . ?
C12 H12 0.9500 . ?
C15 C16 1.516(7) . ?
C15 C17 1.531(8) . ?
C15 C18 1.548(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C19 C22 1.499(8) . ?
C19 C21 1.533(9) . ?
C19 C20 1.529(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C81 C55 1.543(15) . ?
C55 C60 1.646(14) . ?
O10 C63 1.465(13) 2_576 ?
O10 C63 1.465(13) . ?
O10 C65 1.772(12) 2_576 ?
O10 C65 1.772(12) . ?
C64 C65 1.474(16) . ?
C64 C63 1.798(16) . ?
C56 C80 1.679(19) . ?

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
C10 O3 C53 117.9(3) . . ?
C40 O1 H1 109.5 . . ?
C29 O2 H2 109.5 . . ?
C38 N1 C11 117.9(4) . . ?
C81 C61 C56 107.0(9) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C27 C34 C35 110.6(4) . . ?
C27 C34 C36 112.1(4) . . ?
C35 C34 C36 108.1(4) . . ?
C27 C34 C37 107.9(4) . . ?
C35 C34 C37 109.2(4) . . ?
C36 C34 C37 108.8(4) . . ?
C25 C27 C26 116.9(5) . . ?
C25 C27 C34 123.5(5) . . ?
C26 C27 C34 119.5(4) . . ?
C27 C25 C24 121.5(5) . . ?
C27 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C24 C29 120.5(5) . . ?
C25 C24 C23 118.6(5) . . ?
C29 C24 C23 120.7(4) . . ?
N2 C23 C24 121.8(5) . . ?
N2 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C23 N2 C1 121.6(5) . . ?
C2 C1 C53 118.8(4) . . ?
C2 C1 N2 116.0(4) . . ?
C53 C1 N2 125.2(4) . . ?
C5 C53 O3 123.6(4) . . ?
C5 C53 C1 121.3(4) . . ?
O3 C53 C1 115.1(4) . . ?
O3 C10 C9 123.8(4) . . ?
O3 C10 C11 115.2(4) . . ?
C9 C10 C11 121.0(4) . . ?
C12 C11 C10 119.1(4) . . ?
C12 C11 N1 121.5(4) . . ?
C10 C11 N1 119.4(4) . . ?
N1 C38 C39 123.0(4) . . ?
N1 C38 H38 118.5 . . ?
C39 C38 H38 118.5 . . ?
C40 C39 C44 119.9(4) . . ?
C40 C39 C38 122.1(4) . . ?
C44 C39 C38 117.9(4) . . ?
C43 C44 C39 121.2(5) . . ?
C43 C44 H44 119.4 . . ?
C39 C44 H44 119.4 . . ?
C44 C43 C42 117.1(4) . . ?
C44 C43 C45 123.0(4) . . ?
C42 C43 C45 119.9(4) . . ?
C47 C45 C43 111.7(4) . . ?
C47 C45 C46 108.9(4) . . ?
C43 C45 C46 109.4(4) . . ?
C47 C45 C48 108.7(4) . . ?
C43 C45 C48 109.0(4) . . ?
C46 C45 C48 109.0(4) . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C41 C49 C50 112.4(4) . . ?
C41 C49 C51 111.6(4) . . ?
C50 C49 C51 106.7(4) . . ?
C41 C49 C52 109.8(4) . . ?
C50 C49 C52 106.4(4) . . ?
C51 C49 C52 109.6(4) . . ?
C42 C41 C40 116.4(4) . . ?
C42 C41 C49 122.3(4) . . ?
C40 C41 C49 121.4(4) . . ?
O1 C40 C41 119.8(4) . . ?
O1 C40 C39 119.7(4) . . ?
C41 C40 C39 120.6(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C41 C42 C43 124.8(4) . . ?
C41 C42 H42 117.6 . . ?
C43 C42 H42 117.6 . . ?
O2 C29 C24 121.9(5) . . ?
O2 C29 C28 117.7(5) . . ?
C24 C29 C28 120.4(4) . . ?
C26 C28 C29 115.4(5) . . ?
C26 C28 C30 121.7(4) . . ?
C29 C28 C30 122.9(4) . . ?
C32 C30 C28 110.4(5) . . ?
C32 C30 C31 108.0(5) . . ?
C28 C30 C31 112.5(4) . . ?
C32 C30 C33 109.2(5) . . ?
C28 C30 C33 109.2(4) . . ?
C31 C30 C33 107.4(5) . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C26 C27 125.1(5) . . ?
C28 C26 H26 117.5 . . ?
C27 C26 H26 117.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C1 C2 C3 121.5(5) . . ?
C1 C2 H2A 119.2 . . ?
C3 C2 H2A 119.2 . . ?
C2 C3 C4 117.5(4) . . ?
C2 C3 C19 119.8(5) . . ?
C4 C3 C19 122.7(5) . . ?
C3 C4 C5 123.1(5) . . ?
C3 C4 H4 118.5 . . ?
C5 C4 H4 118.5 . . ?
C53 C5 C4 117.8(4) . . ?
C53 C5 C6 122.2(4) . . ?
C4 C5 C6 120.1(4) . . ?
C5 C6 C9 110.3(4) . . ?
C5 C6 C7 108.9(4) . . ?
C9 C6 C7 109.5(4) . . ?
C5 C6 C8 109.9(4) . . ?
C9 C6 C8 108.8(4) . . ?
C7 C6 C8 109.4(4) . . ?
C10 C9 C14 118.2(4) . . ?
C10 C9 C6 122.1(4) . . ?
C14 C9 C6 119.7(4) . . ?
C9 C14 C13 122.6(4) . . ?
C9 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
C12 C13 C14 117.6(4) . . ?
C12 C13 C15 123.0(4) . . ?
C14 C13 C15 119.4(4) . . ?
C13 C12 C11 121.5(4) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C16 C15 C13 112.6(4) . . ?
C16 C15 C17 108.6(5) . . ?
C13 C15 C17 109.4(4) . . ?
C16 C15 C18 108.4(4) . . ?
C13 C15 C18 109.4(4) . . ?
C17 C15 C18 108.3(4) . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C22 C19 C21 108.1(5) . . ?
C22 C19 C3 112.8(5) . . ?
C21 C19 C3 108.9(5) . . ?
C22 C19 C20 110.0(6) . . ?
C21 C19 C20 108.0(5) . . ?
C3 C19 C20 108.9(4) . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C61 C81 C55 110.1(9) . . ?
C81 C55 C60 103.0(11) . . ?
C63 O10 C63 180.0(9) 2_576 . ?
C63 O10 C65 87.4(7) 2_576 2_576 ?
C63 O10 C65 92.6(7) . 2_576 ?
C63 O10 C65 92.6(7) 2_576 . ?
C63 O10 C65 87.4(7) . . ?
C65 O10 C65 180.0(10) 2_576 . ?
C65 C64 C63 86.2(8) . . ?
O10 C63 C64 92.8(7) . . ?
C64 C65 O10 93.6(8) . . ?
C61 C56 C80 100.3(10) . . ?

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
C35 C34 C27 C25 125.9(5) . . . . ?
C36 C34 C27 C25 5.1(7) . . . . ?
C37 C34 C27 C25 -114.7(5) . . . . ?
C35 C34 C27 C26 -56.0(6) . . . . ?
C36 C34 C27 C26 -176.8(5) . . . . ?
C37 C34 C27 C26 63.4(6) . . . . ?
C26 C27 C25 C24 -2.5(8) . . . . ?
C34 C27 C25 C24 175.6(5) . . . . ?
C27 C25 C24 C29 0.4(8) . . . . ?
C27 C25 C24 C23 -175.1(5) . . . . ?
C25 C24 C23 N2 174.2(5) . . . . ?
C29 C24 C23 N2 -1.3(8) . . . . ?
C24 C23 N2 C1 -175.4(5) . . . . ?
C23 N2 C1 C2 137.2(5) . . . . ?
C23 N2 C1 C53 -46.0(7) . . . . ?
C10 O3 C53 C5 3.5(7) . . . . ?
C10 O3 C53 C1 -175.7(4) . . . . ?
C2 C1 C53 C5 -1.7(7) . . . . ?
N2 C1 C53 C5 -178.4(5) . . . . ?
C2 C1 C53 O3 177.4(4) . . . . ?
N2 C1 C53 O3 0.8(7) . . . . ?
C53 O3 C10 C9 -2.7(7) . . . . ?
C53 O3 C10 C11 178.0(4) . . . . ?
O3 C10 C11 C12 179.2(4) . . . . ?
C9 C10 C11 C12 -0.1(7) . . . . ?
O3 C10 C11 N1 -1.7(6) . . . . ?
C9 C10 C11 N1 179.0(4) . . . . ?
C38 N1 C11 C12 -47.7(6) . . . . ?
C38 N1 C11 C10 133.3(5) . . . . ?
C11 N1 C38 C39 173.1(4) . . . . ?
N1 C38 C39 C40 -7.4(7) . . . . ?
N1 C38 C39 C44 176.7(4) . . . . ?
C40 C39 C44 C43 0.3(7) . . . . ?
C38 C39 C44 C43 176.3(4) . . . . ?
C39 C44 C43 C42 -1.9(7) . . . . ?
C39 C44 C43 C45 179.1(4) . . . . ?
C44 C43 C45 C47 4.9(7) . . . . ?
C42 C43 C45 C47 -174.0(4) . . . . ?
C44 C43 C45 C46 125.6(5) . . . . ?
C42 C43 C45 C46 -53.4(6) . . . . ?
C44 C43 C45 C48 -115.2(5) . . . . ?
C42 C43 C45 C48 65.8(6) . . . . ?
C50 C49 C41 C42 -0.8(6) . . . . ?
C51 C49 C41 C42 -120.7(5) . . . . ?
C52 C49 C41 C42 117.5(5) . . . . ?
C50 C49 C41 C40 -179.3(4) . . . . ?
C51 C49 C41 C40 60.8(6) . . . . ?
C52 C49 C41 C40 -61.0(6) . . . . ?
C42 C41 C40 O1 178.8(4) . . . . ?
C49 C41 C40 O1 -2.6(7) . . . . ?
C42 C41 C40 C39 -3.5(7) . . . . ?
C49 C41 C40 C39 175.1(4) . . . . ?
C44 C39 C40 O1 -179.8(4) . . . . ?
C38 C39 C40 O1 4.4(7) . . . . ?
C44 C39 C40 C41 2.5(7) . . . . ?
C38 C39 C40 C41 -173.3(4) . . . . ?
C40 C41 C42 C43 1.9(7) . . . . ?
C49 C41 C42 C43 -176.7(4) . . . . ?
C44 C43 C42 C41 0.7(7) . . . . ?
C45 C43 C42 C41 179.8(4) . . . . ?
C25 C24 C29 O2 -177.3(5) . . . . ?
C23 C24 C29 O2 -1.9(8) . . . . ?
C25 C24 C29 C28 3.9(8) . . . . ?
C23 C24 C29 C28 179.3(5) . . . . ?
O2 C29 C28 C26 175.5(4) . . . . ?
C24 C29 C28 C26 -5.7(7) . . . . ?
O2 C29 C28 C30 -2.4(7) . . . . ?
C24 C29 C28 C30 176.4(5) . . . . ?
C26 C28 C30 C32 -116.4(5) . . . . ?
C29 C28 C30 C32 61.4(6) . . . . ?
C26 C28 C30 C31 4.3(7) . . . . ?
C29 C28 C30 C31 -177.9(5) . . . . ?
C26 C28 C30 C33 123.4(5) . . . . ?
C29 C28 C30 C33 -58.8(6) . . . . ?
C29 C28 C26 C27 3.6(7) . . . . ?
C30 C28 C26 C27 -178.4(5) . . . . ?
C25 C27 C26 C28 0.4(8) . . . . ?
C34 C27 C26 C28 -177.8(5) . . . . ?
C53 C1 C2 C3 2.8(8) . . . . ?
N2 C1 C2 C3 179.7(5) . . . . ?
C1 C2 C3 C4 -1.5(8) . . . . ?
C1 C2 C3 C19 179.0(5) . . . . ?
C2 C3 C4 C5 -1.0(8) . . . . ?
C19 C3 C4 C5 178.6(5) . . . . ?
O3 C53 C5 C4 -179.6(4) . . . . ?
C1 C53 C5 C4 -0.5(7) . . . . ?
O3 C53 C5 C6 -0.2(7) . . . . ?
C1 C53 C5 C6 178.9(4) . . . . ?
C3 C4 C5 C53 1.9(7) . . . . ?
C3 C4 C5 C6 -177.5(5) . . . . ?
C53 C5 C6 C9 -3.3(6) . . . . ?
C4 C5 C6 C9 176.1(4) . . . . ?
C53 C5 C6 C7 116.8(5) . . . . ?
C4 C5 C6 C7 -63.8(5) . . . . ?
C53 C5 C6 C8 -123.3(5) . . . . ?
C4 C5 C6 C8 56.1(6) . . . . ?
O3 C10 C9 C14 -179.4(4) . . . . ?
C11 C10 C9 C14 -0.1(7) . . . . ?
O3 C10 C9 C6 -1.2(7) . . . . ?
C11 C10 C9 C6 178.0(4) . . . . ?
C5 C6 C9 C10 4.0(6) . . . . ?
C7 C6 C9 C10 -115.8(5) . . . . ?
C8 C6 C9 C10 124.6(5) . . . . ?
C5 C6 C9 C14 -177.8(4) . . . . ?
C7 C6 C9 C14 62.4(6) . . . . ?
C8 C6 C9 C14 -57.2(6) . . . . ?
C10 C9 C14 C13 -0.4(7) . . . . ?
C6 C9 C14 C13 -178.7(4) . . . . ?
C9 C14 C13 C12 1.2(7) . . . . ?
C9 C14 C13 C15 179.8(4) . . . . ?
C14 C13 C12 C11 -1.4(7) . . . . ?
C15 C13 C12 C11 -180.0(4) . . . . ?
C10 C11 C12 C13 0.9(7) . . . . ?
N1 C11 C12 C13 -178.1(4) . . . . ?
C12 C13 C15 C16 1.4(7) . . . . ?
C14 C13 C15 C16 -177.1(5) . . . . ?
C12 C13 C15 C17 122.3(5) . . . . ?
C14 C13 C15 C17 -56.3(6) . . . . ?
C12 C13 C15 C18 -119.2(5) . . . . ?
C14 C13 C15 C18 62.2(6) . . . . ?
C2 C3 C19 C22 178.6(6) . . . . ?
C4 C3 C19 C22 -0.9(8) . . . . ?
C2 C3 C19 C21 58.6(6) . . . . ?
C4 C3 C19 C21 -120.9(6) . . . . ?
C2 C3 C19 C20 -59.0(7) . . . . ?
C4 C3 C19 C20 121.5(6) . . . . ?
C56 C61 C81 C55 176.2(9) . . . . ?
C61 C81 C55 C60 -91.0(12) . . . . ?
C63 O10 C63 C64 -26(100) 2_576 . . . ?
C65 O10 C63 C64 -178.7(7) 2_576 . . . ?
C65 O10 C63 C64 1.3(7) . . . . ?
C65 C64 C63 O10 -1.6(9) . . . . ?
C63 C64 C65 O10 1.3(7) . . . . ?
C63 O10 C65 C64 178.4(9) 2_576 . . . ?
C63 O10 C65 C64 -1.6(9) . . . . ?
C65 O10 C65 C64 133(100) 2_576 . . . ?
C81 C61 C56 C80 -179.2(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        23.50
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.476
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.080
####################################################################### 
# 
# 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_sg714_0m_new
_database_code_depnum_ccdc_archive 'CCDC 1554336'
_audit_update_record             
;
2017-06-14 deposited with the CCDC.
2017-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72.13 H89 Li3 N2 O5.50'
_chemical_formula_weight         1092.77

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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   15.7195(9)
_cell_length_b                   28.5190(17)
_cell_length_c                   30.8537(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     13831.8(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11383
_cell_measurement_theta_min      1.57
_cell_measurement_theta_max      24.42

_exptl_crystal_description       plates
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.050
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4710
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9904
_exptl_absorpt_correction_T_max  0.9955
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            140861
_diffrn_reflns_av_R_equivalents  0.1097
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         24.42
_reflns_number_total             11383
_reflns_number_gt                7171
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0934P)²+29.8433P] 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         11383
_refine_ls_number_parameters     740
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1469
_refine_ls_R_factor_gt           0.0887
_refine_ls_wR_factor_ref         0.2421
_refine_ls_wR_factor_gt          0.2111
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.014
_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
N2 N 0.40781(19) 0.16461(11) 0.24709(10) 0.0215(7) Uani 1 1 d . . .
O3 O 0.40315(17) 0.07868(9) 0.15059(8) 0.0259(6) Uani 1 1 d . . .
O2 O 0.53286(16) 0.09344(10) 0.23861(8) 0.0260(6) Uani 1 1 d . . .
O4 O 0.36782(16) 0.21717(9) 0.17567(8) 0.0233(6) Uani 1 1 d . . .
N1 N 0.3155(2) 0.15765(11) 0.11654(10) 0.0234(8) Uani 1 1 d . . .
O1 O 0.52994(16) 0.14859(10) 0.16364(8) 0.0268(7) Uani 1 1 d . . .
O5 O 0.5942(2) 0.20576(12) 0.25729(10) 0.0484(9) Uani 1 1 d . . .
C1 C 0.3411(6) 0.2670(2) 0.37870(17) 0.092(3) Uani 1 1 d . . .
H1A H 0.4001 0.2558 0.3793 0.139 Uiso 1 1 calc R . .
H1B H 0.3026 0.2403 0.3747 0.139 Uiso 1 1 calc R . .
H1C H 0.3279 0.2828 0.4061 0.139 Uiso 1 1 calc R . .
C2 C 0.3304(4) 0.29986(16) 0.34293(15) 0.0485(14) Uani 1 1 d . . .
C3 C 0.3417(3) 0.27775(15) 0.29786(13) 0.0334(11) Uani 1 1 d . . .
C4 C 0.3654(3) 0.23081(14) 0.29263(13) 0.0282(10) Uani 1 1 d . . .
H4 H 0.3746 0.2120 0.3176 0.034 Uiso 1 1 calc R . .
C5 C 0.3756(2) 0.21102(13) 0.25185(12) 0.0228(9) Uani 1 1 d . . .
C6 C 0.3547(2) 0.05369(13) 0.12483(11) 0.0198(9) Uani 1 1 d . . .
C7 C 0.3645(2) 0.00359(13) 0.12045(12) 0.0214(9) Uani 1 1 d . . .
C8 C 0.3107(2) -0.02050(13) 0.09318(12) 0.0224(9) Uani 1 1 d . . .
H8 H 0.3194 -0.0533 0.0902 0.027 Uiso 1 1 calc R . .
C9 C 0.2437(3) -0.00025(13) 0.06940(11) 0.0214(9) Uani 1 1 d . . .
C10 C 0.1875(3) -0.03090(13) 0.04041(12) 0.0226(9) Uani 1 1 d . . .
C11 C 0.1090(3) -0.00390(14) 0.02486(13) 0.0298(10) Uani 1 1 d . . .
H11A H 0.0763 0.0069 0.0500 0.045 Uiso 1 1 calc R . .
H11B H 0.0734 -0.0245 0.0071 0.045 Uiso 1 1 calc R . .
H11C H 0.1270 0.0232 0.0076 0.045 Uiso 1 1 calc R . .
C12 C 0.3919(3) -0.01672(17) 0.40519(14) 0.0401(12) Uani 1 1 d . . .
H12A H 0.4474 -0.0310 0.3991 0.060 Uiso 1 1 calc R . .
H12B H 0.3594 -0.0372 0.4246 0.060 Uiso 1 1 calc R . .
H12C H 0.4003 0.0139 0.4190 0.060 Uiso 1 1 calc R . .
C13 C 0.3429(3) -0.01024(14) 0.36260(13) 0.0284(10) Uani 1 1 d . . .
C14 C 0.3278(4) -0.05834(16) 0.34125(16) 0.0500(13) Uani 1 1 d . . .
H14A H 0.2947 -0.0542 0.3146 0.075 Uiso 1 1 calc R . .
H14B H 0.2966 -0.0787 0.3613 0.075 Uiso 1 1 calc R . .
H14C H 0.3827 -0.0727 0.3342 0.075 Uiso 1 1 calc R . .
C15 C 0.2566(3) 0.01097(16) 0.37364(14) 0.0380(11) Uani 1 1 d . . .
H15A H 0.2649 0.0417 0.3873 0.057 Uiso 1 1 calc R . .
H15B H 0.2263 -0.0098 0.3937 0.057 Uiso 1 1 calc R . .
H15C H 0.2232 0.0147 0.3471 0.057 Uiso 1 1 calc R . .
C16 C 0.3937(3) 0.02069(14) 0.33156(12) 0.0231(9) Uani 1 1 d . . .
C17 C 0.3621(3) 0.06066(14) 0.31266(12) 0.0230(9) Uani 1 1 d . . .
H17 H 0.3062 0.0707 0.3199 0.028 Uiso 1 1 calc R . .
C18 C 0.4103(2) 0.08733(13) 0.28267(12) 0.0209(9) Uani 1 1 d . . .
C19 C 0.4926(2) 0.07218(14) 0.27011(12) 0.0221(9) Uani 1 1 d . . .
C20 C 0.3610(2) 0.23890(14) 0.21581(12) 0.0225(9) Uani 1 1 d . . .
C21 C 0.3751(2) 0.13268(14) 0.27202(12) 0.0225(9) Uani 1 1 d . . .
H21 H 0.3217 0.1400 0.2848 0.027 Uiso 1 1 calc R . .
C22 C 0.5831(3) 0.16190(14) 0.12902(13) 0.0290(10) Uani 1 1 d . . .
C23 C 0.6746(3) 0.16126(18) 0.14408(17) 0.0459(13) Uani 1 1 d . . .
H23A H 0.6828 0.1851 0.1665 0.069 Uiso 1 1 calc R . .
H23B H 0.7122 0.1679 0.1195 0.069 Uiso 1 1 calc R . .
H23C H 0.6882 0.1303 0.1560 0.069 Uiso 1 1 calc R . .
C24 C 0.5585(3) 0.21089(16) 0.11352(15) 0.0448(12) Uani 1 1 d . . .
H24A H 0.5018 0.2099 0.1004 0.067 Uiso 1 1 calc R . .
H24B H 0.5999 0.2218 0.0920 0.067 Uiso 1 1 calc R . .
H24C H 0.5580 0.2325 0.1382 0.067 Uiso 1 1 calc R . .
C25 C 0.5734(4) 0.12695(18) 0.09169(14) 0.0492(14) Uani 1 1 d . . .
H25A H 0.5910 0.0957 0.1014 0.074 Uiso 1 1 calc R . .
H25B H 0.6092 0.1368 0.0673 0.074 Uiso 1 1 calc R . .
H25C H 0.5138 0.1260 0.0824 0.074 Uiso 1 1 calc R . .
C26 C 0.6137(3) 0.2497(2) 0.23848(18) 0.0571(15) Uani 1 1 d . . .
H26A H 0.5913 0.2502 0.2085 0.069 Uiso 1 1 calc R . .
H26B H 0.6763 0.2529 0.2368 0.069 Uiso 1 1 calc R . .
C27 C 0.5784(4) 0.2909(2) 0.2625(2) 0.079(2) Uani 1 1 d . . .
H27A H 0.5162 0.2893 0.2625 0.119 Uiso 1 1 calc R . .
H27B H 0.5969 0.3199 0.2483 0.119 Uiso 1 1 calc R . .
H27C H 0.5992 0.2904 0.2924 0.119 Uiso 1 1 calc R . .
C28 C 0.6392(4) 0.1962(2) 0.29661(17) 0.0558(15) Uani 1 1 d . . .
H28A H 0.6659 0.2254 0.3073 0.067 Uiso 1 1 calc R . .
H28B H 0.6850 0.1732 0.2907 0.067 Uiso 1 1 calc R . .
C29 C 0.5830(4) 0.1776(2) 0.32987(19) 0.0710(18) Uani 1 1 d . . .
H29A H 0.5421 0.2018 0.3385 0.107 Uiso 1 1 calc R . .
H29B H 0.6166 0.1681 0.3551 0.107 Uiso 1 1 calc R . .
H29C H 0.5523 0.1504 0.3184 0.107 Uiso 1 1 calc R . .
C30 C 0.2313(4) 0.3133(2) 0.3480(2) 0.0747(19) Uani 1 1 d . . .
H30A H 0.2224 0.3292 0.3758 0.112 Uiso 1 1 calc R . .
H30B H 0.1969 0.2847 0.3471 0.112 Uiso 1 1 calc R . .
H30C H 0.2145 0.3341 0.3242 0.112 Uiso 1 1 calc R . .
C31 C 0.3746(5) 0.3450(2) 0.34575(18) 0.083(2) Uani 1 1 d . . .
H31A H 0.3641 0.3591 0.3742 0.125 Uiso 1 1 calc R . .
H31B H 0.3535 0.3660 0.3230 0.125 Uiso 1 1 calc R . .
H31C H 0.4359 0.3401 0.3419 0.125 Uiso 1 1 calc R . .
C32 C 0.3298(3) 0.30429(14) 0.26070(13) 0.0296(10) Uani 1 1 d . . .
H32 H 0.3143 0.3363 0.2637 0.036 Uiso 1 1 calc R . .
C33 C 0.3394(3) 0.28594(13) 0.21946(13) 0.0252(9) Uani 1 1 d . . .
C34 C 0.3328(3) 0.31488(14) 0.17785(13) 0.0267(10) Uani 1 1 d . . .
C35 C 0.2951(3) 0.28331(13) 0.14301(12) 0.0270(10) Uani 1 1 d . . .
C36 C 0.2419(3) 0.29906(15) 0.10997(13) 0.0382(12) Uani 1 1 d . . .
H36 H 0.2246 0.3310 0.1097 0.046 Uiso 1 1 calc R . .
C37 C 0.2134(4) 0.26934(15) 0.07743(15) 0.0487(14) Uani 1 1 d . A .
C38 C 0.2384(3) 0.22265(15) 0.07854(14) 0.0415(13) Uani 1 1 d . . .
H38 H 0.2201 0.2022 0.0561 0.050 Uiso 1 1 calc R . .
C39 C 0.2892(3) 0.20487(13) 0.11150(12) 0.0262(10) Uani 1 1 d . . .
C40 C 0.2715(3) 0.12466(13) 0.09853(12) 0.0225(9) Uani 1 1 d . . .
H40 H 0.2224 0.1341 0.0829 0.027 Uiso 1 1 calc R . .
C41 C 0.2891(2) 0.07487(13) 0.09964(11) 0.0200(8) Uani 1 1 d . . .
C42 C 0.4324(2) -0.02248(14) 0.14685(13) 0.0261(9) Uani 1 1 d . . .
C43 C 0.4167(3) -0.01576(16) 0.19575(13) 0.0324(10) Uani 1 1 d . . .
H43A H 0.3624 -0.0303 0.2037 0.049 Uiso 1 1 calc R . .
H43B H 0.4148 0.0178 0.2025 0.049 Uiso 1 1 calc R . .
H43C H 0.4629 -0.0305 0.2121 0.049 Uiso 1 1 calc R . .
C44 C 0.5225(2) -0.00610(15) 0.13332(14) 0.0315(10) Uani 1 1 d . . .
H44A H 0.5644 -0.0184 0.1539 0.047 Uiso 1 1 calc R . .
H44B H 0.5247 0.0282 0.1333 0.047 Uiso 1 1 calc R . .
H44C H 0.5353 -0.0178 0.1042 0.047 Uiso 1 1 calc R . .
C45 C 0.4312(3) -0.07599(14) 0.13862(16) 0.0367(11) Uani 1 1 d . . .
H45A H 0.3750 -0.0886 0.1459 0.055 Uiso 1 1 calc R . .
H45B H 0.4745 -0.0911 0.1567 0.055 Uiso 1 1 calc R . .
H45C H 0.4436 -0.0822 0.1080 0.055 Uiso 1 1 calc R . .
C46 C 0.2345(2) 0.04737(13) 0.07356(11) 0.0222(9) Uani 1 1 d . . .
H46 H 0.1897 0.0625 0.0583 0.027 Uiso 1 1 calc R . .
C47 C 0.1556(3) -0.07419(14) 0.06520(14) 0.0317(10) Uani 1 1 d . . .
H47A H 0.2044 -0.0928 0.0750 0.048 Uiso 1 1 calc R . .
H47B H 0.1199 -0.0933 0.0461 0.048 Uiso 1 1 calc R . .
H47C H 0.1222 -0.0641 0.0904 0.048 Uiso 1 1 calc R . .
C48 C 0.2391(3) -0.04636(15) 0.00098(13) 0.0328(10) Uani 1 1 d . . .
H48A H 0.2589 -0.0186 -0.0149 0.049 Uiso 1 1 calc R . .
H48B H 0.2034 -0.0656 -0.0180 0.049 Uiso 1 1 calc R . .
H48C H 0.2883 -0.0648 0.0106 0.049 Uiso 1 1 calc R . .
C49 C 0.3171(3) 0.23621(13) 0.14320(12) 0.0253(9) Uani 1 1 d . . .
C50 C 0.1420(4) 0.33710(17) 0.0401(2) 0.0661(18) Uani 1 1 d D A .
H50A H 0.1104 0.3455 0.0139 0.099 Uiso 1 1 calc R . .
H50B H 0.1964 0.3539 0.0405 0.099 Uiso 1 1 calc R . .
H50C H 0.1087 0.3458 0.0658 0.099 Uiso 1 1 calc R . .
C51 C 0.4228(3) 0.32962(15) 0.16408(15) 0.0369(11) Uani 1 1 d . . .
H51A H 0.4494 0.3477 0.1874 0.055 Uiso 1 1 calc R . .
H51B H 0.4195 0.3489 0.1379 0.055 Uiso 1 1 calc R . .
H51C H 0.4570 0.3016 0.1581 0.055 Uiso 1 1 calc R . .
C52 C 0.2796(3) 0.35947(14) 0.18454(14) 0.0331(11) Uani 1 1 d . . .
H52A H 0.2218 0.3508 0.1933 0.050 Uiso 1 1 calc R . .
H52B H 0.2775 0.3773 0.1574 0.050 Uiso 1 1 calc R . .
H52C H 0.3057 0.3788 0.2072 0.050 Uiso 1 1 calc R . .
C53 C 0.5295(2) 0.03393(14) 0.29325(12) 0.0232(9) Uani 1 1 d . . .
C54 C 0.6243(3) 0.02133(15) 0.28708(12) 0.0288(10) Uani 1 1 d . . .
C55 C 0.6527(3) -0.01579(16) 0.31969(14) 0.0383(11) Uani 1 1 d . . .
H55A H 0.6437 -0.0041 0.3492 0.057 Uiso 1 1 calc R . .
H55B H 0.7132 -0.0226 0.3154 0.057 Uiso 1 1 calc R . .
H55C H 0.6194 -0.0445 0.3154 0.057 Uiso 1 1 calc R . .
C56 C 0.6410(3) 0.00175(18) 0.24167(14) 0.0415(12) Uani 1 1 d . . .
H56A H 0.6061 -0.0263 0.2371 0.062 Uiso 1 1 calc R . .
H56B H 0.7013 -0.0064 0.2389 0.062 Uiso 1 1 calc R . .
H56C H 0.6262 0.0255 0.2200 0.062 Uiso 1 1 calc R . .
C57 C 0.6796(3) 0.06456(17) 0.29439(15) 0.0401(12) Uani 1 1 d . . .
H57A H 0.6652 0.0886 0.2729 0.060 Uiso 1 1 calc R . .
H57B H 0.7397 0.0560 0.2914 0.060 Uiso 1 1 calc R . .
H57C H 0.6694 0.0769 0.3236 0.060 Uiso 1 1 calc R . .
C58 C 0.4789(3) 0.00944(14) 0.32149(12) 0.0257(9) Uani 1 1 d . . .
H58 H 0.5030 -0.0172 0.3354 0.031 Uiso 1 1 calc R . .
Li1 Li 0.5321(5) 0.1580(3) 0.2237(2) 0.0316(16) Uani 1 1 d . . .
Li2 Li 0.4104(5) 0.1460(3) 0.1576(2) 0.0333(17) Uani 1 1 d . . .
C59 C 0.1575(5) 0.28722(18) 0.0404(2) 0.098(3) Uani 1 1 d D . .
Li3 Li 0.5071(4) 0.0860(2) 0.1793(2) 0.0289(16) Uani 1 1 d . . .
C75 C 0.0923(7) 0.2553(3) 0.0282(3) 0.053(3) Uiso 0.541(8) 1 d PD A 1
H75A H 0.0518 0.2518 0.0522 0.080 Uiso 0.541(8) 1 calc PR A 1
H75B H 0.1176 0.2248 0.0214 0.080 Uiso 0.541(8) 1 calc PR A 1
H75C H 0.0625 0.2674 0.0026 0.080 Uiso 0.541(8) 1 calc PR A 1
C72 C 0.2248(9) 0.2852(5) -0.0024(4) 0.094(5) Uiso 0.541(8) 1 d PD A 1
H72A H 0.2467 0.2532 -0.0058 0.142 Uiso 0.541(8) 1 calc PR A 1
H72B H 0.2723 0.3068 0.0025 0.142 Uiso 0.541(8) 1 calc PR A 1
H72C H 0.1943 0.2944 -0.0288 0.142 Uiso 0.541(8) 1 calc PR A 1
C73 C 0.0558(12) 0.2802(8) 0.0643(7) 0.131(8) Uiso 0.459(8) 1 d PD A 2
C74 C 0.1345(9) 0.2568(4) 0.0058(4) 0.059(4) Uiso 0.459(8) 1 d PD A 2
C60 C 0.4953(6) 0.0254(3) 0.0020(3) 0.106(3) Uiso 1 1 d . . .
C61 C 0.4192(6) 0.0461(4) -0.0161(3) 0.126(3) Uiso 1 1 d . A .
C62 C 0.2651(6) 0.1515(3) -0.0176(3) 0.049(3) Uiso 0.541(8) 1 d P A 2
C63 C 0.3150(15) 0.1067(8) -0.0326(7) 0.145(7) Uiso 0.541(8) 1 d P A 2
C64 C -0.0745(5) 0.1384(3) 0.0805(3) 0.098(2) Uiso 1 1 d . . .
C65 C 0.0427(11) 0.1577(6) -0.0559(5) 0.108(5) Uiso 0.50 1 d P . .
C66 C 0.1206(11) 0.1379(5) -0.0359(5) 0.090(4) Uiso 0.50 1 d P A .
C67 C 0.4013(10) 0.0957(5) -0.0138(5) 0.085(4) Uiso 0.50 1 d P . .
C93 C 0.0789(15) 0.1307(8) 0.0260(8) 0.150(8) Uiso 0.50 1 d P . .
C69 C -0.1166(10) 0.1893(6) 0.0201(5) 0.098(5) Uiso 0.50 1 d P . .
C70 C -0.0918(11) 0.2047(6) -0.0265(5) 0.106(5) Uiso 0.50 1 d P . .
C94 C -0.0125(6) 0.1438(3) 0.0128(3) 0.032(2) Uiso 0.50 1 d P . .
C76 C 0.0529(7) 0.1306(4) -0.0132(3) 0.049(3) Uiso 0.50 1 d P . .
C78 C 0.0074(9) 0.1104(5) 0.0889(4) 0.074(4) Uiso 0.50 1 d P . .
O20 O -0.0489(6) 0.1558(3) 0.0311(3) 0.072(2) Uiso 0.50 1 d P . .
C79 C -0.0089(6) 0.1208(3) 0.0546(3) 0.044(2) Uiso 0.50 1 d P . .
C92 C 0.2030(15) 0.1230(7) -0.0352(6) 0.265(8) Uiso 1 1 d . . .
C91 C 0.4024(12) 0.1703(7) 0.0026(6) 0.132(6) Uiso 0.541(8) 1 d P A 1
C90 C 0.3453(11) 0.1337(6) -0.0143(5) 0.099(5) Uiso 0.541(8) 1 d P A 1


_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
N2 C21 1.298(5) . ?
N2 C5 1.425(5) . ?
N2 Li1 2.092(8) . ?
O3 C6 1.311(4) . ?
O3 Li3 1.871(7) . ?
O3 Li2 1.934(8) . ?
O2 C19 1.309(4) . ?
O2 Li3 1.885(7) . ?
O2 Li1 1.897(8) . ?
O4 C20 1.389(4) . ?
O4 C49 1.391(5) . ?
O4 Li2 2.210(8) . ?
N1 C40 1.293(5) . ?
N1 C39 1.417(5) . ?
N1 Li2 1.985(8) . ?
O1 C22 1.408(5) . ?
O1 Li1 1.873(7) . ?
O1 Li3 1.883(7) . ?
O1 Li2 1.889(8) . ?
O5 C26 1.414(6) . ?
O5 C28 1.431(6) . ?
O5 Li1 1.970(8) . ?
C1 C2 1.458(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C31 1.466(7) . ?
C2 C3 1.537(6) . ?
C2 C30 1.611(8) . ?
C3 C32 1.387(6) . ?
C3 C4 1.398(6) . ?
C4 C5 1.388(5) . ?
C4 H4 0.9500 . ?
C5 C20 1.386(5) . ?
C6 C41 1.426(5) . ?
C6 C7 1.443(5) . ?
C7 C8 1.377(5) . ?
C7 C42 1.534(5) . ?
C8 C9 1.407(5) . ?
C8 H8 0.9500 . ?
C9 C46 1.372(5) . ?
C9 C10 1.532(5) . ?
C10 C48 1.528(6) . ?
C10 C11 1.531(5) . ?
C10 C47 1.536(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.535(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.523(6) . ?
C13 C16 1.528(6) . ?
C13 C14 1.540(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.373(5) . ?
C16 C58 1.412(6) . ?
C17 C18 1.418(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.417(5) . ?
C18 C21 1.445(5) . ?
C19 C53 1.427(5) . ?
C20 C33 1.389(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.512(6) . ?
C22 C24 1.527(6) . ?
C22 C25 1.531(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.496(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.454(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.384(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.530(6) . ?
C34 C35 1.522(5) . ?
C34 C52 1.535(6) . ?
C34 C51 1.537(6) . ?
C35 C49 1.387(6) . ?
C35 C36 1.393(6) . ?
C36 C37 1.388(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.389(6) . ?
C37 C59 1.527(7) . ?
C38 C39 1.389(6) . ?
C38 H38 0.9500 . ?
C39 C49 1.396(5) . ?
C40 C41 1.447(5) . ?
C40 H40 0.9500 . ?
C41 C46 1.414(5) . ?
C42 C43 1.541(6) . ?
C42 C45 1.547(6) . ?
C42 C44 1.549(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 C59 1.443(7) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C58 1.371(6) . ?
C53 C54 1.544(6) . ?
C54 C57 1.525(6) . ?
C54 C55 1.527(6) . ?
C54 C56 1.531(6) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58 0.9500 . ?
C59 C74 1.424(11) . ?
C59 C75 1.422(10) . ?
C59 C72 1.695(12) . ?
C59 C73 1.772(16) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C60 C61 1.446(12) . ?
C60 C60 1.464(15) 5_655 ?
C61 C67 1.445(16) . ?
C62 C92 1.38(2) . ?
C62 C63 1.57(2) . ?
C63 C67 1.51(3) . ?
C63 C92 1.82(3) . ?
C64 C79 1.399(12) . ?
C64 C78 1.537(15) . ?
C64 O20 1.653(11) . ?
C65 C76 1.536(19) . ?
C66 C76 1.290(18) . ?
C66 C92 1.36(2) . ?
C67 C90 1.40(2) . ?
C93 C76 1.28(2) . ?
C93 C79 1.66(2) . ?
C69 O20 1.470(17) . ?
C69 C70 1.55(2) . ?
C94 C76 1.358(14) . ?
C94 C79 1.448(13) . ?
C78 C79 1.128(14) . ?
C91 C90 1.47(2) . ?

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
C21 N2 C5 116.7(3) . . ?
C21 N2 Li1 120.7(3) . . ?
C5 N2 Li1 116.8(3) . . ?
C6 O3 Li3 148.8(3) . . ?
C6 O3 Li2 129.9(3) . . ?
Li3 O3 Li2 77.5(3) . . ?
C19 O2 Li3 124.4(3) . . ?
C19 O2 Li1 128.8(3) . . ?
Li3 O2 Li1 82.7(3) . . ?
C20 O4 C49 115.1(3) . . ?
C20 O4 Li2 131.2(3) . . ?
C49 O4 Li2 110.5(3) . . ?
C40 N1 C39 119.2(3) . . ?
C40 N1 Li2 123.6(3) . . ?
C39 N1 Li2 116.7(3) . . ?
C22 O1 Li1 134.5(3) . . ?
C22 O1 Li3 124.3(3) . . ?
Li1 O1 Li3 83.4(3) . . ?
C22 O1 Li2 121.7(3) . . ?
Li1 O1 Li2 97.0(3) . . ?
Li3 O1 Li2 78.4(3) . . ?
C26 O5 C28 114.2(4) . . ?
C26 O5 Li1 120.3(3) . . ?
C28 O5 Li1 124.0(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 C2 C31 117.7(5) . . ?
C1 C2 C3 114.1(4) . . ?
C31 C2 C3 111.1(4) . . ?
C1 C2 C30 101.0(5) . . ?
C31 C2 C30 104.1(5) . . ?
C3 C2 C30 107.3(4) . . ?
C32 C3 C4 117.6(4) . . ?
C32 C3 C2 120.5(4) . . ?
C4 C3 C2 121.9(4) . . ?
C5 C4 C3 121.6(4) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C20 C5 C4 118.3(4) . . ?
C20 C5 N2 120.6(3) . . ?
C4 C5 N2 120.8(3) . . ?
O3 C6 C41 121.3(3) . . ?
O3 C6 C7 122.2(3) . . ?
C41 C6 C7 116.4(3) . . ?
C8 C7 C6 119.0(3) . . ?
C8 C7 C42 120.6(3) . . ?
C6 C7 C42 120.3(3) . . ?
C7 C8 C9 125.0(4) . . ?
C7 C8 H8 117.5 . . ?
C9 C8 H8 117.5 . . ?
C46 C9 C8 115.9(3) . . ?
C46 C9 C10 124.0(3) . . ?
C8 C9 C10 120.1(3) . . ?
C48 C10 C11 108.9(3) . . ?
C48 C10 C9 108.8(3) . . ?
C11 C10 C9 111.2(3) . . ?
C48 C10 C47 109.7(3) . . ?
C11 C10 C47 107.3(3) . . ?
C9 C10 C47 110.9(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C16 112.1(3) . . ?
C15 C13 C12 107.7(3) . . ?
C16 C13 C12 110.1(3) . . ?
C15 C13 C14 108.2(4) . . ?
C16 C13 C14 109.0(3) . . ?
C12 C13 C14 109.6(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C58 116.0(4) . . ?
C17 C16 C13 123.8(4) . . ?
C58 C16 C13 120.2(3) . . ?
C16 C17 C18 121.9(4) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 C21 124.1(4) . . ?
C17 C18 C21 115.0(3) . . ?
O2 C19 C18 120.2(3) . . ?
O2 C19 C53 121.9(3) . . ?
C18 C19 C53 117.9(3) . . ?
C5 C20 C33 122.0(3) . . ?
C5 C20 O4 116.5(3) . . ?
C33 C20 O4 121.5(3) . . ?
N2 C21 C18 127.6(4) . . ?
N2 C21 H21 116.2 . . ?
C18 C21 H21 116.2 . . ?
O1 C22 C23 109.1(3) . . ?
O1 C22 C24 109.5(3) . . ?
C23 C22 C24 110.4(4) . . ?
O1 C22 C25 109.6(3) . . ?
C23 C22 C25 108.5(4) . . ?
C24 C22 C25 109.6(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O5 C26 C27 114.4(5) . . ?
O5 C26 H26A 108.7 . . ?
C27 C26 H26A 108.7 . . ?
O5 C26 H26B 108.7 . . ?
C27 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O5 C28 C29 111.5(4) . . ?
O5 C28 H28A 109.3 . . ?
C29 C28 H28A 109.3 . . ?
O5 C28 H28B 109.3 . . ?
C29 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C2 C30 H30A 109.5 . . ?
C2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C2 C31 H31A 109.5 . . ?
C2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C3 122.6(4) . . ?
C33 C32 H32 118.7 . . ?
C3 C32 H32 118.7 . . ?
C32 C33 C20 117.8(4) . . ?
C32 C33 C34 124.1(4) . . ?
C20 C33 C34 118.0(3) . . ?
C35 C34 C33 107.5(3) . . ?
C35 C34 C52 111.9(3) . . ?
C33 C34 C52 111.8(3) . . ?
C35 C34 C51 109.0(3) . . ?
C33 C34 C51 108.4(3) . . ?
C52 C34 C51 108.2(3) . . ?
C49 C35 C36 117.7(4) . . ?
C49 C35 C34 118.2(4) . . ?
C36 C35 C34 124.0(4) . . ?
C37 C36 C35 121.8(4) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C38 C37 C36 118.4(4) . . ?
C38 C37 C59 120.1(4) . . ?
C36 C37 C59 121.5(4) . . ?
C37 C38 C39 122.1(4) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 H38 119.0 . . ?
C38 C39 C49 117.4(4) . . ?
C38 C39 N1 126.5(4) . . ?
C49 C39 N1 116.1(3) . . ?
N1 C40 C41 127.0(4) . . ?
N1 C40 H40 116.5 . . ?
C41 C40 H40 116.5 . . ?
C46 C41 C6 121.0(3) . . ?
C46 C41 C40 114.5(3) . . ?
C6 C41 C40 124.5(3) . . ?
C7 C42 C43 110.4(3) . . ?
C7 C42 C45 112.5(3) . . ?
C43 C42 C45 106.4(3) . . ?
C7 C42 C44 110.3(3) . . ?
C43 C42 C44 111.9(3) . . ?
C45 C42 C44 105.3(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C9 C46 C41 122.6(4) . . ?
C9 C46 H46 118.7 . . ?
C41 C46 H46 118.7 . . ?
C10 C47 H47A 109.5 . . ?
C10 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C10 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C10 C48 H48A 109.5 . . ?
C10 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C10 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C35 C49 O4 121.6(3) . . ?
C35 C49 C39 122.6(4) . . ?
O4 C49 C39 115.8(3) . . ?
C59 C50 H50A 109.5 . . ?
C59 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C59 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C34 C51 H51A 109.5 . . ?
C34 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C34 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C34 C52 H52A 109.5 . . ?
C34 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C34 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C58 C53 C19 118.1(4) . . ?
C58 C53 C54 121.3(4) . . ?
C19 C53 C54 120.6(4) . . ?
C57 C54 C55 107.2(3) . . ?
C57 C54 C56 109.4(4) . . ?
C55 C54 C56 107.4(4) . . ?
C57 C54 C53 110.1(3) . . ?
C55 C54 C53 111.2(3) . . ?
C56 C54 C53 111.3(3) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C53 C58 C16 125.1(4) . . ?
C53 C58 H58 117.5 . . ?
C16 C58 H58 117.5 . . ?
O1 Li1 O2 95.8(3) . . ?
O1 Li1 O5 128.9(4) . . ?
O2 Li1 O5 122.7(4) . . ?
O1 Li1 N2 109.7(3) . . ?
O2 Li1 N2 90.6(3) . . ?
O5 Li1 N2 102.6(3) . . ?
O1 Li2 O3 96.3(3) . . ?
O1 Li2 N1 143.5(4) . . ?
O3 Li2 N1 92.9(3) . . ?
O1 Li2 O4 103.9(3) . . ?
O3 Li2 O4 157.2(4) . . ?
N1 Li2 O4 77.2(3) . . ?
C74 C59 C75 39.4(6) . . ?
C74 C59 C50 123.5(7) . . ?
C75 C59 C50 120.5(7) . . ?
C74 C59 C37 120.3(7) . . ?
C75 C59 C37 113.5(6) . . ?
C50 C59 C37 115.5(4) . . ?
C74 C59 C72 63.3(8) . . ?
C75 C59 C72 102.8(7) . . ?
C50 C59 C72 97.7(7) . . ?
C37 C59 C72 102.3(7) . . ?
C74 C59 C73 90.8(10) . . ?
C75 C59 C73 52.2(9) . . ?
C50 C59 C73 87.8(9) . . ?
C37 C59 C73 99.9(9) . . ?
C72 C59 C73 152.0(9) . . ?
O3 Li3 O1 98.7(3) . . ?
O3 Li3 O2 131.3(4) . . ?
O1 Li3 O2 95.9(3) . . ?
C59 C75 H75A 109.5 . . ?
C59 C75 H75B 109.5 . . ?
C59 C75 H75C 109.5 . . ?
C59 C72 H72A 109.5 . . ?
C59 C72 H72B 109.5 . . ?
C59 C72 H72C 109.5 . . ?
C61 C60 C60 117.1(10) . 5_655 ?
C60 C61 C67 122.8(10) . . ?
C92 C62 C63 76.0(12) . . ?
C67 C63 C62 120.2(17) . . ?
C67 C63 C92 159.7(17) . . ?
C62 C63 C92 47.3(9) . . ?
C79 C64 C78 44.9(6) . . ?
C79 C64 O20 53.2(6) . . ?
C78 C64 O20 96.2(7) . . ?
C76 C66 C92 136.4(17) . . ?
C90 C67 C61 151.9(15) . . ?
C90 C67 C63 42.9(10) . . ?
C61 C67 C63 111.0(14) . . ?
C76 C93 C79 103.8(16) . . ?
O20 C69 C70 102.4(12) . . ?
C76 C94 C79 111.8(9) . . ?
C93 C76 C66 104.4(15) . . ?
C93 C76 C94 71.4(12) . . ?
C66 C76 C94 154.2(12) . . ?
C93 C76 C65 147.7(15) . . ?
C66 C76 C65 62.7(10) . . ?
C94 C76 C65 106.8(10) . . ?
C79 C78 C64 61.1(9) . . ?
C69 O20 C64 103.3(9) . . ?
C78 C79 C64 74.1(9) . . ?
C78 C79 C94 164.4(12) . . ?
C64 C79 C94 108.4(8) . . ?
C78 C79 C93 110.8(13) . . ?
C64 C79 C93 148.6(11) . . ?
C94 C79 C93 58.8(9) . . ?
C66 C92 C62 119.6(17) . . ?
C66 C92 C63 176.3(19) . . ?
C62 C92 C63 56.7(12) . . ?
C67 C90 C91 99.3(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C32 177.2(5) . . . . ?
C31 C2 C3 C32 -46.9(7) . . . . ?
C30 C2 C3 C32 66.2(6) . . . . ?
C1 C2 C3 C4 -3.7(8) . . . . ?
C31 C2 C3 C4 132.2(5) . . . . ?
C30 C2 C3 C4 -114.7(5) . . . . ?
C32 C3 C4 C5 -0.8(6) . . . . ?
C2 C3 C4 C5 -179.9(4) . . . . ?
C3 C4 C5 C20 -0.6(6) . . . . ?
C3 C4 C5 N2 173.7(4) . . . . ?
C21 N2 C5 C20 -139.3(4) . . . . ?
Li1 N2 C5 C20 67.0(5) . . . . ?
C21 N2 C5 C4 46.5(5) . . . . ?
Li1 N2 C5 C4 -107.2(4) . . . . ?
Li3 O3 C6 C41 -154.0(5) . . . . ?
Li2 O3 C6 C41 -7.3(6) . . . . ?
Li3 O3 C6 C7 26.1(8) . . . . ?
Li2 O3 C6 C7 172.9(4) . . . . ?
O3 C6 C7 C8 179.2(3) . . . . ?
C41 C6 C7 C8 -0.7(5) . . . . ?
O3 C6 C7 C42 0.9(5) . . . . ?
C41 C6 C7 C42 -178.9(3) . . . . ?
C6 C7 C8 C9 -1.8(6) . . . . ?
C42 C7 C8 C9 176.5(4) . . . . ?
C7 C8 C9 C46 1.8(6) . . . . ?
C7 C8 C9 C10 -179.4(4) . . . . ?
C46 C9 C10 C48 107.5(4) . . . . ?
C8 C9 C10 C48 -71.3(4) . . . . ?
C46 C9 C10 C11 -12.4(5) . . . . ?
C8 C9 C10 C11 168.8(3) . . . . ?
C46 C9 C10 C47 -131.7(4) . . . . ?
C8 C9 C10 C47 49.5(5) . . . . ?
C15 C13 C16 C17 -5.7(5) . . . . ?
C12 C13 C16 C17 -125.6(4) . . . . ?
C14 C13 C16 C17 114.1(4) . . . . ?
C15 C13 C16 C58 172.9(4) . . . . ?
C12 C13 C16 C58 53.0(5) . . . . ?
C14 C13 C16 C58 -67.3(5) . . . . ?
C58 C16 C17 C18 3.9(5) . . . . ?
C13 C16 C17 C18 -177.4(3) . . . . ?
C16 C17 C18 C19 2.3(6) . . . . ?
C16 C17 C18 C21 -168.8(3) . . . . ?
Li3 O2 C19 C18 -75.4(5) . . . . ?
Li1 O2 C19 C18 35.2(5) . . . . ?
Li3 O2 C19 C53 105.6(4) . . . . ?
Li1 O2 C19 C53 -143.8(4) . . . . ?
C17 C18 C19 O2 171.6(3) . . . . ?
C21 C18 C19 O2 -18.1(6) . . . . ?
C17 C18 C19 C53 -9.3(5) . . . . ?
C21 C18 C19 C53 161.0(4) . . . . ?
C4 C5 C20 C33 2.2(6) . . . . ?
N2 C5 C20 C33 -172.2(4) . . . . ?
C4 C5 C20 O4 -176.9(3) . . . . ?
N2 C5 C20 O4 8.8(5) . . . . ?
C49 O4 C20 C5 150.8(3) . . . . ?
Li2 O4 C20 C5 -6.7(5) . . . . ?
C49 O4 C20 C33 -28.2(5) . . . . ?
Li2 O4 C20 C33 174.2(4) . . . . ?
C5 N2 C21 C18 -161.2(4) . . . . ?
Li1 N2 C21 C18 -8.7(6) . . . . ?
C19 C18 C21 N2 6.2(6) . . . . ?
C17 C18 C21 N2 176.9(4) . . . . ?
Li1 O1 C22 C23 35.3(6) . . . . ?
Li3 O1 C22 C23 -83.1(4) . . . . ?
Li2 O1 C22 C23 179.2(4) . . . . ?
Li1 O1 C22 C24 -85.7(5) . . . . ?
Li3 O1 C22 C24 156.0(4) . . . . ?
Li2 O1 C22 C24 58.3(5) . . . . ?
Li1 O1 C22 C25 154.1(4) . . . . ?
Li3 O1 C22 C25 35.7(5) . . . . ?
Li2 O1 C22 C25 -62.0(5) . . . . ?
C28 O5 C26 C27 -72.0(6) . . . . ?
Li1 O5 C26 C27 121.6(5) . . . . ?
C26 O5 C28 C29 134.4(5) . . . . ?
Li1 O5 C28 C29 -59.9(6) . . . . ?
C4 C3 C32 C33 0.7(7) . . . . ?
C2 C3 C32 C33 179.8(4) . . . . ?
C3 C32 C33 C20 0.8(6) . . . . ?
C3 C32 C33 C34 -175.6(4) . . . . ?
C5 C20 C33 C32 -2.2(6) . . . . ?
O4 C20 C33 C32 176.8(3) . . . . ?
C5 C20 C33 C34 174.4(4) . . . . ?
O4 C20 C33 C34 -6.6(6) . . . . ?
C32 C33 C34 C35 -146.9(4) . . . . ?
C20 C33 C34 C35 36.7(5) . . . . ?
C32 C33 C34 C52 -23.7(5) . . . . ?
C20 C33 C34 C52 159.9(4) . . . . ?
C32 C33 C34 C51 95.4(5) . . . . ?
C20 C33 C34 C51 -80.9(4) . . . . ?
C33 C34 C35 C49 -35.4(5) . . . . ?
C52 C34 C35 C49 -158.5(4) . . . . ?
C51 C34 C35 C49 81.9(4) . . . . ?
C33 C34 C35 C36 146.7(4) . . . . ?
C52 C34 C35 C36 23.6(6) . . . . ?
C51 C34 C35 C36 -95.9(5) . . . . ?
C49 C35 C36 C37 -1.8(7) . . . . ?
C34 C35 C36 C37 176.0(4) . . . . ?
C35 C36 C37 C38 0.7(8) . . . . ?
C35 C36 C37 C59 -177.8(6) . . . . ?
C36 C37 C38 C39 1.3(8) . . . . ?
C59 C37 C38 C39 179.9(6) . . . . ?
C37 C38 C39 C49 -2.1(7) . . . . ?
C37 C38 C39 N1 177.4(5) . . . . ?
C40 N1 C39 C38 -22.7(6) . . . . ?
Li2 N1 C39 C38 164.9(4) . . . . ?
C40 N1 C39 C49 156.8(4) . . . . ?
Li2 N1 C39 C49 -15.6(5) . . . . ?
C39 N1 C40 C41 179.1(4) . . . . ?
Li2 N1 C40 C41 -9.1(6) . . . . ?
O3 C6 C41 C46 -176.9(3) . . . . ?
C7 C6 C41 C46 3.0(5) . . . . ?
O3 C6 C41 C40 2.4(6) . . . . ?
C7 C6 C41 C40 -177.8(3) . . . . ?
N1 C40 C41 C46 -174.3(4) . . . . ?
N1 C40 C41 C6 6.4(6) . . . . ?
C8 C7 C42 C43 -118.5(4) . . . . ?
C6 C7 C42 C43 59.8(5) . . . . ?
C8 C7 C42 C45 0.2(5) . . . . ?
C6 C7 C42 C45 178.4(4) . . . . ?
C8 C7 C42 C44 117.4(4) . . . . ?
C6 C7 C42 C44 -64.4(5) . . . . ?
C8 C9 C46 C41 0.7(5) . . . . ?
C10 C9 C46 C41 -178.1(3) . . . . ?
C6 C41 C46 C9 -3.1(6) . . . . ?
C40 C41 C46 C9 177.6(4) . . . . ?
C36 C35 C49 O4 -178.0(4) . . . . ?
C34 C35 C49 O4 4.0(6) . . . . ?
C36 C35 C49 C39 1.1(6) . . . . ?
C34 C35 C49 C39 -176.9(4) . . . . ?
C20 O4 C49 C35 29.7(5) . . . . ?
Li2 O4 C49 C35 -168.1(4) . . . . ?
C20 O4 C49 C39 -149.4(3) . . . . ?
Li2 O4 C49 C39 12.7(4) . . . . ?
C38 C39 C49 C35 0.8(6) . . . . ?
N1 C39 C49 C35 -178.7(4) . . . . ?
C38 C39 C49 O4 180.0(4) . . . . ?
N1 C39 C49 O4 0.4(5) . . . . ?
O2 C19 C53 C58 -171.0(3) . . . . ?
C18 C19 C53 C58 9.9(5) . . . . ?
O2 C19 C53 C54 10.1(5) . . . . ?
C18 C19 C53 C54 -168.9(3) . . . . ?
C58 C53 C54 C57 -125.8(4) . . . . ?
C19 C53 C54 C57 53.0(5) . . . . ?
C58 C53 C54 C55 -7.1(5) . . . . ?
C19 C53 C54 C55 171.7(4) . . . . ?
C58 C53 C54 C56 112.7(4) . . . . ?
C19 C53 C54 C56 -68.5(5) . . . . ?
C19 C53 C58 C16 -3.9(6) . . . . ?
C54 C53 C58 C16 175.0(4) . . . . ?
C17 C16 C58 C53 -3.1(6) . . . . ?
C13 C16 C58 C53 178.1(4) . . . . ?
C22 O1 Li1 O2 -121.5(4) . . . . ?
Li3 O1 Li1 O2 11.4(3) . . . . ?
Li2 O1 Li1 O2 88.8(3) . . . . ?
C22 O1 Li1 O5 19.8(8) . . . . ?
Li3 O1 Li1 O5 152.7(5) . . . . ?
Li2 O1 Li1 O5 -129.9(5) . . . . ?
C22 O1 Li1 N2 145.8(4) . . . . ?
Li3 O1 Li1 N2 -81.3(4) . . . . ?
Li2 O1 Li1 N2 -3.9(4) . . . . ?
C19 O2 Li1 O1 -140.3(3) . . . . ?
Li3 O2 Li1 O1 -11.4(3) . . . . ?
C19 O2 Li1 O5 75.0(6) . . . . ?
Li3 O2 Li1 O5 -156.1(5) . . . . ?
C19 O2 Li1 N2 -30.4(5) . . . . ?
Li3 O2 Li1 N2 98.4(3) . . . . ?
C26 O5 Li1 O1 28.2(7) . . . . ?
C28 O5 Li1 O1 -136.7(5) . . . . ?
C26 O5 Li1 O2 160.5(4) . . . . ?
C28 O5 Li1 O2 -4.4(7) . . . . ?
C26 O5 Li1 N2 -100.5(4) . . . . ?
C28 O5 Li1 N2 94.6(5) . . . . ?
C21 N2 Li1 O1 112.2(4) . . . . ?
C5 N2 Li1 O1 -95.2(4) . . . . ?
C21 N2 Li1 O2 15.9(4) . . . . ?
C5 N2 Li1 O2 168.4(3) . . . . ?
C21 N2 Li1 O5 -107.9(4) . . . . ?
C5 N2 Li1 O5 44.6(4) . . . . ?
C22 O1 Li2 O3 101.0(4) . . . . ?
Li1 O1 Li2 O3 -104.1(3) . . . . ?
Li3 O1 Li2 O3 -22.4(3) . . . . ?
C22 O1 Li2 N1 -2.7(9) . . . . ?
Li1 O1 Li2 N1 152.3(7) . . . . ?
Li3 O1 Li2 N1 -126.0(7) . . . . ?
C22 O1 Li2 O4 -89.9(4) . . . . ?
Li1 O1 Li2 O4 65.1(4) . . . . ?
Li3 O1 Li2 O4 146.8(4) . . . . ?
C6 O3 Li2 O1 -140.5(3) . . . . ?
Li3 O3 Li2 O1 22.6(3) . . . . ?
C6 O3 Li2 N1 4.1(5) . . . . ?
Li3 O3 Li2 N1 167.2(4) . . . . ?
C6 O3 Li2 O4 67.5(11) . . . . ?
Li3 O3 Li2 O4 -129.4(10) . . . . ?
C40 N1 Li2 O1 108.6(7) . . . . ?
C39 N1 Li2 O1 -79.4(8) . . . . ?
C40 N1 Li2 O3 3.9(5) . . . . ?
C39 N1 Li2 O3 175.9(3) . . . . ?
C40 N1 Li2 O4 -155.3(3) . . . . ?
C39 N1 Li2 O4 16.7(4) . . . . ?
C20 O4 Li2 O1 -75.1(5) . . . . ?
C49 O4 Li2 O1 126.6(3) . . . . ?
C20 O4 Li2 O3 76.2(11) . . . . ?
C49 O4 Li2 O3 -82.1(10) . . . . ?
C20 O4 Li2 N1 142.4(3) . . . . ?
C49 O4 Li2 N1 -15.9(3) . . . . ?
C38 C37 C59 C74 -3.3(12) . . . . ?
C36 C37 C59 C74 175.2(9) . . . . ?
C38 C37 C59 C75 40.6(10) . . . . ?
C36 C37 C59 C75 -140.9(7) . . . . ?
C38 C37 C59 C50 -174.3(6) . . . . ?
C36 C37 C59 C50 4.2(10) . . . . ?
C38 C37 C59 C72 -69.4(8) . . . . ?
C36 C37 C59 C72 109.1(7) . . . . ?
C38 C37 C59 C73 93.5(9) . . . . ?
C36 C37 C59 C73 -88.0(9) . . . . ?
C6 O3 Li3 O1 131.7(5) . . . . ?
Li2 O3 Li3 O1 -22.8(3) . . . . ?
C6 O3 Li3 O2 -122.5(6) . . . . ?
Li2 O3 Li3 O2 83.0(5) . . . . ?
C22 O1 Li3 O3 -97.3(4) . . . . ?
Li1 O1 Li3 O3 121.9(3) . . . . ?
Li2 O1 Li3 O3 23.3(3) . . . . ?
C22 O1 Li3 O2 129.3(3) . . . . ?
Li1 O1 Li3 O2 -11.5(3) . . . . ?
Li2 O1 Li3 O2 -110.1(3) . . . . ?
C19 O2 Li3 O3 37.0(7) . . . . ?
Li1 O2 Li3 O3 -95.6(5) . . . . ?
C19 O2 Li3 O1 144.0(3) . . . . ?
Li1 O2 Li3 O1 11.4(3) . . . . ?
C60 C60 C61 C67 178.9(11) 5_655 . . . ?
C92 C62 C63 C67 -160(2) . . . . ?
C60 C61 C67 C90 -158(2) . . . . ?
C60 C61 C67 C63 -176.3(12) . . . . ?
C62 C63 C67 C90 -12.4(13) . . . . ?
C92 C63 C67 C90 -59(5) . . . . ?
C62 C63 C67 C61 154.7(14) . . . . ?
C92 C63 C67 C61 108(5) . . . . ?
C79 C93 C76 C66 -179.5(12) . . . . ?
C79 C93 C76 C94 27.1(10) . . . . ?
C79 C93 C76 C65 119(2) . . . . ?
C92 C66 C76 C93 42(3) . . . . ?
C92 C66 C76 C94 119(3) . . . . ?
C92 C66 C76 C65 -170(3) . . . . ?
C79 C94 C76 C93 -33.2(14) . . . . ?
C79 C94 C76 C66 -118(3) . . . . ?
C79 C94 C76 C65 -179.3(10) . . . . ?
O20 C64 C78 C79 -15.8(9) . . . . ?
C70 C69 O20 C64 -179.5(10) . . . . ?
C79 C64 O20 C69 173.8(11) . . . . ?
C78 C64 O20 C69 -172.3(9) . . . . ?
C64 C78 C79 C94 102(5) . . . . ?
C64 C78 C79 C93 147.3(12) . . . . ?
O20 C64 C79 C78 160.2(11) . . . . ?
C78 C64 C79 C94 -163.9(13) . . . . ?
O20 C64 C79 C94 -3.7(6) . . . . ?
C78 C64 C79 C93 -104(2) . . . . ?
O20 C64 C79 C93 56(2) . . . . ?
C76 C94 C79 C78 79(5) . . . . ?
C76 C94 C79 C64 176.0(8) . . . . ?
C76 C94 C79 C93 27.7(11) . . . . ?
C76 C93 C79 C78 164.7(14) . . . . ?
C76 C93 C79 C64 -102(2) . . . . ?
C76 C93 C79 C94 -28.3(11) . . . . ?
C76 C66 C92 C62 -100(2) . . . . ?
C76 C66 C92 C63 -102(30) . . . . ?
C63 C62 C92 C66 -180(2) . . . . ?
C67 C63 C92 C66 60(32) . . . . ?
C62 C63 C92 C66 1(29) . . . . ?
C67 C63 C92 C62 59(5) . . . . ?
C61 C67 C90 C91 166(3) . . . . ?
C63 C67 C90 C91 -168(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.42
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.147
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.066
####################################################################### 
# 
# 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_sg762_0m
_database_code_depnum_ccdc_archive 'CCDC 1554339'
_audit_update_record             
;
2017-06-14 deposited with the CCDC.
2017-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63.50 H78 N2 O5 Zn2'
_chemical_formula_weight         1080.02

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'
Zn Zn 0.2839 1.4301 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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                   15.2656(7)
_cell_length_b                   24.0925(10)
_cell_length_c                   16.2518(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.554(2)
_cell_angle_gamma                90.00
_cell_volume                     5975.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1.33
_cell_measurement_theta_min      26.49
_cell_measurement_theta_max      12268

_exptl_crystal_description       prisms
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2292
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8831
_exptl_absorpt_correction_T_max  0.9429
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            87168
_diffrn_reflns_av_R_equivalents  0.1265
_diffrn_reflns_av_sigmaI/netI    0.1337
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.33
_diffrn_reflns_theta_max         26.49
_reflns_number_total             12268
_reflns_number_gt                6924
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0449P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12268
_refine_ls_number_parameters     696
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1059
_refine_ls_wR_factor_gt          0.0945
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_restrained_S_all      0.928
_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 0.44200(2) 0.402577(15) 0.44709(2) 0.02036(11) Uani 1 1 d . . .
Zn2 Zn 0.58047(2) 0.454465(15) 0.59215(2) 0.01981(11) Uani 1 1 d . . .
O1 O 0.58913(19) 0.52117(10) 0.52799(16) 0.0276(6) Uani 1 1 d . . .
N2 N 0.52066(16) 0.44646(10) 0.70008(16) 0.0178(6) Uani 1 1 d . . .
C59 C 0.5663(2) 0.43669(12) 0.7671(2) 0.0204(8) Uani 1 1 d . . .
H59 H 0.5329 0.4302 0.8146 0.024 Uiso 1 1 calc R . .
C2 C 0.6592(2) 0.43424(12) 0.78021(19) 0.0195(7) Uani 1 1 d . . .
C1 C 0.7210(2) 0.43642(12) 0.7158(2) 0.0206(8) Uani 1 1 d . . .
O3 O 0.69736(13) 0.44041(8) 0.63872(13) 0.0227(5) Uani 1 1 d . . .
C5 C 0.8116(2) 0.43218(12) 0.7393(2) 0.0199(8) Uani 1 1 d . . .
C4 C 0.8342(2) 0.42631(12) 0.8213(2) 0.0238(8) Uani 1 1 d . . .
H4 H 0.8949 0.4243 0.8358 0.029 Uiso 1 1 calc R . .
C3 C 0.7739(2) 0.42301(12) 0.8858(2) 0.0226(8) Uani 1 1 d . . .
C6 C 0.6873(2) 0.42724(12) 0.8629(2) 0.0225(8) Uani 1 1 d . . .
H6 H 0.6446 0.4254 0.9042 0.027 Uiso 1 1 calc R . .
C11 C 0.8073(2) 0.41659(14) 0.9744(2) 0.0291(9) Uani 1 1 d . . .
C12 C 0.8735(2) 0.36905(16) 0.9824(2) 0.0486(11) Uani 1 1 d . . .
H12A H 0.8470 0.3348 0.9608 0.073 Uiso 1 1 calc R . .
H12B H 0.8905 0.3639 1.0404 0.073 Uiso 1 1 calc R . .
H12C H 0.9256 0.3780 0.9510 0.073 Uiso 1 1 calc R . .
C14 C 0.7329(2) 0.40293(17) 1.0331(2) 0.0483(11) Uani 1 1 d . . .
H14A H 0.6902 0.4333 1.0324 0.072 Uiso 1 1 calc R . .
H14B H 0.7572 0.3982 1.0891 0.072 Uiso 1 1 calc R . .
H14C H 0.7038 0.3685 1.0153 0.072 Uiso 1 1 calc R . .
C13 C 0.8510(3) 0.47051(15) 1.0030(2) 0.0479(11) Uani 1 1 d . . .
H13A H 0.9002 0.4790 0.9676 0.072 Uiso 1 1 calc R . .
H13B H 0.8725 0.4663 1.0600 0.072 Uiso 1 1 calc R . .
H13C H 0.8082 0.5008 0.9998 0.072 Uiso 1 1 calc R . .
C7 C 0.88234(19) 0.43447(13) 0.6737(2) 0.0231(8) Uani 1 1 d . . .
C8 C 0.8769(2) 0.49039(13) 0.6284(2) 0.0308(9) Uani 1 1 d . . .
H8A H 0.8184 0.4948 0.6030 0.046 Uiso 1 1 calc R . .
H8B H 0.9210 0.4915 0.5857 0.046 Uiso 1 1 calc R . .
H8C H 0.8879 0.5206 0.6677 0.046 Uiso 1 1 calc R . .
C9 C 0.9740(2) 0.42861(15) 0.7113(2) 0.0345(9) Uani 1 1 d . . .
H9A H 0.9848 0.4586 0.7511 0.052 Uiso 1 1 calc R . .
H9B H 1.0171 0.4308 0.6678 0.052 Uiso 1 1 calc R . .
H9C H 0.9794 0.3927 0.7393 0.052 Uiso 1 1 calc R . .
C10 C 0.8693(2) 0.38634(13) 0.6126(2) 0.0300(9) Uani 1 1 d . . .
H10A H 0.8783 0.3510 0.6413 0.045 Uiso 1 1 calc R . .
H10B H 0.9117 0.3897 0.5686 0.045 Uiso 1 1 calc R . .
H10C H 0.8097 0.3877 0.5887 0.045 Uiso 1 1 calc R . .
C15 C 0.42731(19) 0.44364(12) 0.70768(18) 0.0158(7) Uani 1 1 d . A .
C16 C 0.37579(19) 0.48880(12) 0.68708(17) 0.0159(7) Uani 1 1 d . . .
C17 C 0.28657(19) 0.48943(12) 0.69984(18) 0.0160(7) Uani 1 1 d . . .
C24 C 0.23515(19) 0.54164(12) 0.67532(19) 0.0180(7) Uani 1 1 d . . .
C26 C 0.2173(2) 0.54130(13) 0.58138(19) 0.0240(8) Uani 1 1 d . . .
H26A H 0.1859 0.5752 0.5652 0.036 Uiso 1 1 calc R . .
H26B H 0.1816 0.5089 0.5663 0.036 Uiso 1 1 calc R . .
H26C H 0.2731 0.5396 0.5530 0.036 Uiso 1 1 calc R . .
C27 C 0.29472(19) 0.59116(12) 0.69509(18) 0.0177(7) Uani 1 1 d . . .
C29 C 0.2656(2) 0.64279(13) 0.72104(18) 0.0211(8) Uani 1 1 d . . .
H29 H 0.2051 0.6473 0.7317 0.025 Uiso 1 1 calc R . .
C47 C 0.6790(2) 0.31196(13) 0.26795(19) 0.0222(8) Uani 1 1 d . . .
C46 C 0.5910(2) 0.31922(13) 0.28476(18) 0.0216(8) Uani 1 1 d . . .
H46 H 0.5519 0.2887 0.2787 0.026 Uiso 1 1 calc R . .
C45 C 0.55926(19) 0.36997(12) 0.31016(18) 0.0173(7) Uani 1 1 d . . .
N1 N 0.47054(16) 0.37712(10) 0.33348(15) 0.0179(6) Uani 1 1 d . . .
C44 C 0.4086(2) 0.36361(12) 0.28216(19) 0.0202(8) Uani 1 1 d . . .
H44 H 0.4261 0.3536 0.2285 0.024 Uiso 1 1 calc R . .
C39 C 0.3161(2) 0.36187(12) 0.29641(19) 0.0189(7) Uani 1 1 d . . .
C30 C 0.2816(2) 0.35979(12) 0.3772(2) 0.0209(8) Uani 1 1 d . . .
O4 O 0.33067(13) 0.36397(8) 0.44386(13) 0.0243(5) Uani 1 1 d . . .
C31 C 0.1886(2) 0.35075(12) 0.3829(2) 0.0223(8) Uani 1 1 d . . .
C32 C 0.1482(2) 0.34095(13) 0.4665(2) 0.0259(8) Uani 1 1 d . . .
C33 C 0.1905(2) 0.28923(14) 0.5060(2) 0.0377(10) Uani 1 1 d . . .
H33A H 0.1810 0.2572 0.4696 0.057 Uiso 1 1 calc R . .
H33B H 0.1639 0.2820 0.5591 0.057 Uiso 1 1 calc R . .
H33C H 0.2535 0.2955 0.5143 0.057 Uiso 1 1 calc R . .
C35 C 0.0491(2) 0.32966(16) 0.4582(2) 0.0433(10) Uani 1 1 d . . .
H35A H 0.0197 0.3621 0.4339 0.065 Uiso 1 1 calc R . .
H35B H 0.0258 0.3224 0.5128 0.065 Uiso 1 1 calc R . .
H35C H 0.0388 0.2973 0.4228 0.065 Uiso 1 1 calc R . .
C34 C 0.1616(2) 0.39105(13) 0.5232(2) 0.0362(9) Uani 1 1 d . . .
H34A H 0.2245 0.3978 0.5319 0.054 Uiso 1 1 calc R . .
H34B H 0.1348 0.3836 0.5762 0.054 Uiso 1 1 calc R . .
H34C H 0.1342 0.4238 0.4978 0.054 Uiso 1 1 calc R . .
C36 C 0.1395(2) 0.35131(12) 0.3114(2) 0.0246(8) Uani 1 1 d . . .
H36 H 0.0779 0.3477 0.3160 0.030 Uiso 1 1 calc R . .
C37 C 0.1718(2) 0.35680(12) 0.2313(2) 0.0227(8) Uani 1 1 d . . .
C40 C 0.1087(2) 0.36009(13) 0.1570(2) 0.0280(8) Uani 1 1 d . . .
C43 C 0.1569(2) 0.36163(15) 0.0763(2) 0.0369(9) Uani 1 1 d . . .
H43A H 0.1930 0.3952 0.0743 0.055 Uiso 1 1 calc R . .
H43B H 0.1142 0.3619 0.0301 0.055 Uiso 1 1 calc R . .
H43C H 0.1944 0.3288 0.0723 0.055 Uiso 1 1 calc R . .
C41 C 0.0550(2) 0.41396(14) 0.1645(2) 0.0402(10) Uani 1 1 d . . .
H41A H 0.0214 0.4128 0.2150 0.060 Uiso 1 1 calc R . .
H41B H 0.0147 0.4174 0.1168 0.060 Uiso 1 1 calc R . .
H41C H 0.0948 0.4459 0.1664 0.060 Uiso 1 1 calc R . .
C42 C 0.0468(2) 0.31024(15) 0.1562(2) 0.0413(10) Uani 1 1 d . . .
H42A H 0.0811 0.2759 0.1558 0.062 Uiso 1 1 calc R . .
H42B H 0.0084 0.3118 0.1069 0.062 Uiso 1 1 calc R . .
H42C H 0.0111 0.3111 0.2054 0.062 Uiso 1 1 calc R . .
C38 C 0.2611(2) 0.35996(12) 0.2264(2) 0.0205(8) Uani 1 1 d . . .
H38 H 0.2864 0.3609 0.1737 0.025 Uiso 1 1 calc R . .
C28 C 0.3832(2) 0.58556(12) 0.68059(18) 0.0168(7) Uani 1 1 d . . .
O5 O 0.41840(12) 0.53548(8) 0.65641(12) 0.0182(5) Uani 1 1 d . . .
C48 C 0.7158(2) 0.25610(13) 0.2402(2) 0.0267(8) Uani 1 1 d . . .
C51 C 0.7522(2) 0.26256(14) 0.1536(2) 0.0361(9) Uani 1 1 d . . .
H51A H 0.7755 0.2269 0.1353 0.054 Uiso 1 1 calc R . .
H51B H 0.7991 0.2903 0.1548 0.054 Uiso 1 1 calc R . .
H51C H 0.7051 0.2746 0.1155 0.054 Uiso 1 1 calc R . .
C50 C 0.6471(2) 0.21071(13) 0.2378(2) 0.0380(10) Uani 1 1 d . . .
H50A H 0.6225 0.2064 0.2926 0.057 Uiso 1 1 calc R . .
H50B H 0.6740 0.1757 0.2212 0.057 Uiso 1 1 calc R . .
H50C H 0.6002 0.2207 0.1981 0.057 Uiso 1 1 calc R . .
C49 C 0.7912(2) 0.23827(15) 0.2993(2) 0.0432(10) Uani 1 1 d . . .
H49A H 0.7693 0.2347 0.3551 0.065 Uiso 1 1 calc R . .
H49B H 0.8378 0.2663 0.2989 0.065 Uiso 1 1 calc R . .
H49C H 0.8146 0.2025 0.2814 0.065 Uiso 1 1 calc R . .
C25 C 0.14744(19) 0.54556(13) 0.7186(2) 0.0269(8) Uani 1 1 d . . .
H25A H 0.1579 0.5456 0.7783 0.040 Uiso 1 1 calc R . .
H25B H 0.1108 0.5137 0.7030 0.040 Uiso 1 1 calc R . .
H25C H 0.1175 0.5799 0.7021 0.040 Uiso 1 1 calc R . .
C18 C 0.2498(2) 0.44210(12) 0.73395(18) 0.0187(7) Uani 1 1 d . . .
H18 H 0.1886 0.4417 0.7429 0.022 Uiso 1 1 calc R . .
C19 C 0.2986(2) 0.39554(12) 0.75536(18) 0.0186(7) Uani 1 1 d . A .
C21 C 0.2587(2) 0.34469(13) 0.7972(2) 0.0241(8) Uani 1 1 d . . .
C23 C 0.1598(4) 0.3478(3) 0.7988(5) 0.0399(17) Uani 0.60 1 d P A 1
H23A H 0.1424 0.3796 0.8323 0.060 Uiso 0.60 1 calc PR A 1
H23B H 0.1368 0.3136 0.8225 0.060 Uiso 0.60 1 calc PR A 1
H23C H 0.1361 0.3523 0.7425 0.060 Uiso 0.60 1 calc PR A 1
C22 C 0.2960(4) 0.3434(3) 0.8849(4) 0.0434(18) Uani 0.60 1 d P A 1
H22A H 0.3599 0.3399 0.8838 0.065 Uiso 0.60 1 calc PR A 1
H22B H 0.2716 0.3116 0.9141 0.065 Uiso 0.60 1 calc PR A 1
H22C H 0.2806 0.3778 0.9132 0.065 Uiso 0.60 1 calc PR A 1
C61 C 0.2849(4) 0.2930(2) 0.7513(5) 0.0431(18) Uani 0.60 1 d P A 1
H61A H 0.2611 0.2946 0.6947 0.065 Uiso 0.60 1 calc PR A 1
H61B H 0.2616 0.2602 0.7789 0.065 Uiso 0.60 1 calc PR A 1
H61C H 0.3490 0.2906 0.7504 0.065 Uiso 0.60 1 calc PR A 1
C62 C 0.1855(6) 0.3196(4) 0.7394(7) 0.042(3) Uani 0.40 1 d P A 2
H62A H 0.1380 0.3466 0.7318 0.064 Uiso 0.40 1 calc PR A 2
H62B H 0.1626 0.2857 0.7642 0.064 Uiso 0.40 1 calc PR A 2
H62C H 0.2101 0.3107 0.6859 0.064 Uiso 0.40 1 calc PR A 2
C64 C 0.3230(7) 0.2967(4) 0.8169(7) 0.044(3) Uani 0.40 1 d P A 2
H64A H 0.3514 0.2851 0.7663 0.066 Uiso 0.40 1 calc PR A 2
H64B H 0.2909 0.2653 0.8396 0.066 Uiso 0.40 1 calc PR A 2
H64C H 0.3676 0.3093 0.8571 0.066 Uiso 0.40 1 calc PR A 2
C63 C 0.2128(9) 0.3626(4) 0.8763(6) 0.059(3) Uani 0.40 1 d P A 2
H63A H 0.2564 0.3776 0.9158 0.088 Uiso 0.40 1 calc PR A 2
H63B H 0.1840 0.3303 0.9006 0.088 Uiso 0.40 1 calc PR A 2
H63C H 0.1690 0.3911 0.8629 0.088 Uiso 0.40 1 calc PR A 2
C20 C 0.3882(2) 0.39715(13) 0.74086(18) 0.0195(7) Uani 1 1 d . . .
H20 H 0.4232 0.3656 0.7540 0.023 Uiso 1 1 calc R A .
O2 O 0.54094(13) 0.39286(8) 0.52231(12) 0.0227(5) Uani 1 1 d . . .
C60 C 0.5927(2) 0.34418(12) 0.5193(2) 0.0256(8) Uani 1 1 d . . .
H60A H 0.6362 0.3448 0.5656 0.031 Uiso 1 1 calc R . .
H60B H 0.6252 0.3441 0.4675 0.031 Uiso 1 1 calc R . .
C53 C 0.5397(2) 0.29167(13) 0.5242(2) 0.0291(9) Uani 1 1 d . . .
C58 C 0.5656(3) 0.24402(14) 0.4849(2) 0.0408(10) Uani 1 1 d . . .
H58 H 0.6160 0.2450 0.4520 0.049 Uiso 1 1 calc R . .
C57 C 0.5201(3) 0.19478(16) 0.4923(3) 0.0550(12) Uani 1 1 d . . .
H57 H 0.5394 0.1623 0.4652 0.066 Uiso 1 1 calc R . .
C56 C 0.4461(3) 0.19332(17) 0.5397(3) 0.0575(13) Uani 1 1 d . . .
H56 H 0.4144 0.1597 0.5453 0.069 Uiso 1 1 calc R . .
C55 C 0.4186(3) 0.24037(16) 0.5783(2) 0.0449(10) Uani 1 1 d . . .
H55 H 0.3673 0.2394 0.6100 0.054 Uiso 1 1 calc R . .
C54 C 0.4650(2) 0.28919(14) 0.5715(2) 0.0343(9) Uani 1 1 d . . .
H54 H 0.4458 0.3215 0.5993 0.041 Uiso 1 1 calc R . .
C66 C 0.5666(3) 0.52570(17) 1.0138(3) 0.0556(12) Uiso 1 1 d . . .
C68 C 0.4874(3) 0.5414(2) 0.8811(3) 0.0745(14) Uiso 1 1 d . . .
C65 C 0.5801(5) 0.5061(3) 1.0842(5) 0.048(2) Uiso 0.50 1 d P . .
C69 C 0.5552(6) 0.5439(4) 0.9423(6) 0.056(2) Uiso 0.50 1 d P . .
C70 C 0.4983(5) 0.5206(3) 0.9539(5) 0.0347(18) Uiso 0.50 1 d P . .
H1 H 0.632(3) 0.523(2) 0.522(3) 0.08(2) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.931(2) . ?
Zn1 O4 1.937(2) . ?
Zn1 O1 1.943(2) 3_666 ?
Zn1 N1 2.005(2) . ?
Zn2 O1 1.922(2) . ?
Zn2 O3 1.949(2) . ?
Zn2 O2 1.954(2) . ?
Zn2 N2 2.009(2) . ?
O1 Zn1 1.943(2) 3_666 ?
O1 H1 0.67(4) . ?
N2 C59 1.298(4) . ?
N2 C15 1.435(4) . ?
C59 C2 1.429(4) . ?
C59 H59 0.9500 . ?
C2 C6 1.410(4) . ?
C2 C1 1.429(4) . ?
C1 O3 1.298(4) . ?
C1 C5 1.429(4) . ?
C5 C4 1.375(4) . ?
C5 C7 1.539(4) . ?
C4 C3 1.416(4) . ?
C4 H4 0.9500 . ?
C3 C6 1.367(4) . ?
C3 C11 1.522(4) . ?
C6 H6 0.9500 . ?
C11 C13 1.527(5) . ?
C11 C12 1.531(5) . ?
C11 C14 1.539(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C7 C9 1.519(4) . ?
C7 C8 1.536(4) . ?
C7 C10 1.537(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C15 C16 1.378(4) . ?
C15 C20 1.385(4) . ?
C16 C17 1.383(4) . ?
C16 O5 1.398(3) . ?
C17 C18 1.393(4) . ?
C17 C24 1.530(4) . ?
C24 C27 1.529(4) . ?
C24 C25 1.532(4) . ?
C24 C26 1.544(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.384(4) . ?
C27 C29 1.390(4) . ?
C29 C47 1.388(4) 3_666 ?
C29 H29 0.9500 . ?
C47 C29 1.388(4) 3_666 ?
C47 C46 1.390(4) . ?
C47 C48 1.531(4) . ?
C46 C45 1.382(4) . ?
C46 H46 0.9500 . ?
C45 C28 1.391(4) 3_666 ?
C45 N1 1.427(4) . ?
N1 C44 1.285(4) . ?
C44 C39 1.438(4) . ?
C44 H44 0.9500 . ?
C39 C38 1.396(4) . ?
C39 C30 1.429(4) . ?
C30 O4 1.304(4) . ?
C30 C31 1.443(4) . ?
C31 C36 1.365(4) . ?
C31 C32 1.526(4) . ?
C32 C34 1.529(4) . ?
C32 C33 1.536(4) . ?
C32 C35 1.539(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36 C37 1.410(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.370(4) . ?
C37 C40 1.526(4) . ?
C40 C43 1.522(4) . ?
C40 C42 1.528(5) . ?
C40 C41 1.542(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C38 H38 0.9500 . ?
C28 O5 1.382(3) . ?
C28 C45 1.391(4) 3_666 ?
C48 C50 1.516(4) . ?
C48 C51 1.535(4) . ?
C48 C49 1.539(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C18 C19 1.385(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(4) . ?
C19 C21 1.535(4) . ?
C21 C61 1.512(7) . ?
C21 C23 1.512(6) . ?
C21 C22 1.521(7) . ?
C21 C63 1.542(10) . ?
C21 C64 1.544(10) . ?
C21 C62 1.562(10) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C20 H20 0.9500 . ?
O2 C60 1.416(3) . ?
C60 C53 1.505(4) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C53 C58 1.376(4) . ?
C53 C54 1.394(5) . ?
C58 C57 1.381(5) . ?
C58 H58 0.9500 . ?
C57 C56 1.385(6) . ?
C57 H57 0.9500 . ?
C56 C55 1.367(5) . ?
C56 H56 0.9500 . ?
C55 C54 1.379(5) . ?
C55 H55 0.9500 . ?
C54 H54 0.9500 . ?
C66 C69 1.250(9) . ?
C66 C65 1.250(8) . ?
C66 C70 1.412(8) . ?
C66 C70 1.590(8) 3_667 ?
C68 C70 1.291(8) . ?
C68 C69 1.416(10) . ?
C68 C65 1.651(9) 3_667 ?
C65 C70 1.480(10) 3_667 ?
C65 C68 1.651(9) 3_667 ?
C69 C70 1.056(9) . ?
C70 C65 1.480(10) 3_667 ?
C70 C66 1.590(8) 3_667 ?
C70 C70 1.797(15) 3_667 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O4 129.01(9) . . ?
O2 Zn1 O1 100.03(10) . 3_666 ?
O4 Zn1 O1 103.91(11) . 3_666 ?
O2 Zn1 N1 111.11(9) . . ?
O4 Zn1 N1 92.33(9) . . ?
O1 Zn1 N1 122.81(10) 3_666 . ?
O1 Zn2 O3 106.27(11) . . ?
O1 Zn2 O2 110.16(10) . . ?
O3 Zn2 O2 111.02(8) . . ?
O1 Zn2 N2 126.41(10) . . ?
O3 Zn2 N2 94.43(10) . . ?
O2 Zn2 N2 107.08(9) . . ?
Zn2 O1 Zn1 131.04(14) . 3_666 ?
Zn2 O1 H1 103(4) . . ?
Zn1 O1 H1 102(4) 3_666 . ?
C59 N2 C15 115.5(3) . . ?
C59 N2 Zn2 120.2(2) . . ?
C15 N2 Zn2 123.8(2) . . ?
N2 C59 C2 129.8(3) . . ?
N2 C59 H59 115.1 . . ?
C2 C59 H59 115.1 . . ?
C6 C2 C59 115.0(3) . . ?
C6 C2 C1 120.8(3) . . ?
C59 C2 C1 124.1(3) . . ?
O3 C1 C5 120.3(3) . . ?
O3 C1 C2 122.6(3) . . ?
C5 C1 C2 117.1(3) . . ?
C1 O3 Zn2 127.96(19) . . ?
C4 C5 C1 118.9(3) . . ?
C4 C5 C7 120.8(3) . . ?
C1 C5 C7 120.3(3) . . ?
C5 C4 C3 124.8(3) . . ?
C5 C4 H4 117.6 . . ?
C3 C4 H4 117.6 . . ?
C6 C3 C4 115.9(3) . . ?
C6 C3 C11 124.2(3) . . ?
C4 C3 C11 119.8(3) . . ?
C3 C6 C2 122.4(3) . . ?
C3 C6 H6 118.8 . . ?
C2 C6 H6 118.8 . . ?
C3 C11 C13 109.5(3) . . ?
C3 C11 C12 111.1(3) . . ?
C13 C11 C12 109.2(3) . . ?
C3 C11 C14 112.0(3) . . ?
C13 C11 C14 108.5(3) . . ?
C12 C11 C14 106.5(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C7 C8 108.1(3) . . ?
C9 C7 C10 106.9(3) . . ?
C8 C7 C10 110.3(3) . . ?
C9 C7 C5 112.0(3) . . ?
C8 C7 C5 109.5(2) . . ?
C10 C7 C5 109.9(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C15 C20 118.9(3) . . ?
C16 C15 N2 120.2(3) . . ?
C20 C15 N2 120.7(3) . . ?
C15 C16 C17 122.0(3) . . ?
C15 C16 O5 117.0(3) . . ?
C17 C16 O5 120.9(3) . . ?
C16 C17 C18 117.4(3) . . ?
C16 C17 C24 118.1(3) . . ?
C18 C17 C24 124.6(3) . . ?
C27 C24 C17 106.8(2) . . ?
C27 C24 C25 112.2(2) . . ?
C17 C24 C25 112.3(2) . . ?
C27 C24 C26 107.5(2) . . ?
C17 C24 C26 109.2(2) . . ?
C25 C24 C26 108.7(3) . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C29 117.4(3) . . ?
C28 C27 C24 117.8(3) . . ?
C29 C27 C24 124.6(3) . . ?
C47 C29 C27 122.9(3) 3_666 . ?
C47 C29 H29 118.6 3_666 . ?
C27 C29 H29 118.6 . . ?
C29 C47 C46 117.7(3) 3_666 . ?
C29 C47 C48 120.1(3) 3_666 . ?
C46 C47 C48 122.2(3) . . ?
C45 C46 C47 121.2(3) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C46 C45 C28 119.2(3) . 3_666 ?
C46 C45 N1 121.9(3) . . ?
C28 C45 N1 118.7(3) 3_666 . ?
C44 N1 C45 118.9(3) . . ?
C44 N1 Zn1 120.1(2) . . ?
C45 N1 Zn1 120.88(19) . . ?
N1 C44 C39 127.7(3) . . ?
N1 C44 H44 116.2 . . ?
C39 C44 H44 116.2 . . ?
C38 C39 C30 121.2(3) . . ?
C38 C39 C44 116.2(3) . . ?
C30 C39 C44 122.5(3) . . ?
O4 C30 C39 122.9(3) . . ?
O4 C30 C31 120.2(3) . . ?
C39 C30 C31 116.9(3) . . ?
C30 O4 Zn1 122.89(19) . . ?
C36 C31 C30 117.6(3) . . ?
C36 C31 C32 122.3(3) . . ?
C30 C31 C32 120.2(3) . . ?
C31 C32 C34 111.3(3) . . ?
C31 C32 C33 108.8(3) . . ?
C34 C32 C33 109.9(3) . . ?
C31 C32 C35 111.7(3) . . ?
C34 C32 C35 107.9(3) . . ?
C33 C32 C35 107.1(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C36 C37 126.1(3) . . ?
C31 C36 H36 117.0 . . ?
C37 C36 H36 117.0 . . ?
C38 C37 C36 115.6(3) . . ?
C38 C37 C40 124.0(3) . . ?
C36 C37 C40 120.4(3) . . ?
C43 C40 C37 112.0(3) . . ?
C43 C40 C42 109.0(3) . . ?
C37 C40 C42 110.0(3) . . ?
C43 C40 C41 108.5(3) . . ?
C37 C40 C41 107.8(3) . . ?
C42 C40 C41 109.4(3) . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C37 C38 C39 122.2(3) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 H38 118.9 . . ?
O5 C28 C27 121.5(3) . . ?
O5 C28 C45 117.0(3) . 3_666 ?
C27 C28 C45 121.5(3) . 3_666 ?
C28 O5 C16 114.4(2) . . ?
C50 C48 C47 112.5(3) . . ?
C50 C48 C51 108.4(3) . . ?
C47 C48 C51 109.0(3) . . ?
C50 C48 C49 108.7(3) . . ?
C47 C48 C49 109.6(3) . . ?
C51 C48 C49 108.5(3) . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C19 C18 C17 122.9(3) . . ?
C19 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
C18 C19 C20 117.2(3) . . ?
C18 C19 C21 122.7(3) . . ?
C20 C19 C21 120.0(3) . . ?
C61 C21 C23 109.1(5) . . ?
C61 C21 C22 110.3(5) . . ?
C23 C21 C22 109.5(4) . . ?
C61 C21 C19 109.0(3) . . ?
C23 C21 C19 112.1(3) . . ?
C22 C21 C19 106.8(3) . . ?
C61 C21 C63 140.7(5) . . ?
C23 C21 C63 59.7(5) . . ?
C22 C21 C63 52.5(5) . . ?
C19 C21 C63 109.9(4) . . ?
C61 C21 C64 46.4(4) . . ?
C23 C21 C64 131.5(5) . . ?
C22 C21 C64 64.5(5) . . ?
C19 C21 C64 115.5(4) . . ?
C63 C21 C64 109.7(6) . . ?
C61 C21 C62 65.1(5) . . ?
C23 C21 C62 48.1(4) . . ?
C22 C21 C62 143.1(5) . . ?
C19 C21 C62 109.2(4) . . ?
C63 C21 C62 106.0(7) . . ?
C64 C21 C62 106.0(6) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
C21 C61 H61A 109.5 . . ?
C21 C61 H61B 109.5 . . ?
C21 C61 H61C 109.5 . . ?
C21 C62 H62A 109.5 . . ?
C21 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C21 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C21 C64 H64A 109.5 . . ?
C21 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C21 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C21 C63 H63A 109.5 . . ?
C21 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C21 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C15 C20 C19 121.6(3) . . ?
C15 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C60 O2 Zn1 120.44(18) . . ?
C60 O2 Zn2 119.02(18) . . ?
Zn1 O2 Zn2 119.97(10) . . ?
O2 C60 C53 113.2(3) . . ?
O2 C60 H60A 108.9 . . ?
C53 C60 H60A 108.9 . . ?
O2 C60 H60B 108.9 . . ?
C53 C60 H60B 108.9 . . ?
H60A C60 H60B 107.8 . . ?
C58 C53 C54 118.0(3) . . ?
C58 C53 C60 121.0(3) . . ?
C54 C53 C60 120.9(3) . . ?
C53 C58 C57 121.7(4) . . ?
C53 C58 H58 119.2 . . ?
C57 C58 H58 119.2 . . ?
C58 C57 C56 119.3(4) . . ?
C58 C57 H57 120.3 . . ?
C56 C57 H57 120.3 . . ?
C55 C56 C57 119.9(4) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C55 C54 120.4(4) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C55 C54 C53 120.7(3) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C69 C66 C65 177.7(7) . . ?
C69 C66 C70 46.3(5) . . ?
C65 C66 C70 134.4(6) . . ?
C69 C66 C70 118.8(6) . 3_667 ?
C65 C66 C70 61.5(5) . 3_667 ?
C70 C66 C70 73.3(5) . 3_667 ?
C70 C68 C69 45.6(4) . . ?
C70 C68 C65 58.9(5) . 3_667 ?
C69 C68 C65 104.0(6) . 3_667 ?
C66 C65 C70 70.7(5) . 3_667 ?
C66 C65 C68 119.0(7) . 3_667 ?
C70 C65 C68 48.3(4) 3_667 3_667 ?
C70 C69 C66 75.0(7) . . ?
C70 C69 C68 60.9(6) . . ?
C66 C69 C68 135.9(8) . . ?
C69 C70 C68 73.5(7) . . ?
C69 C70 C66 58.7(6) . . ?
C68 C70 C66 132.2(7) . . ?
C69 C70 C65 144.7(9) . 3_667 ?
C68 C70 C65 72.7(6) . 3_667 ?
C66 C70 C65 154.1(7) . 3_667 ?
C69 C70 C66 162.7(9) . 3_667 ?
C68 C70 C66 120.6(6) . 3_667 ?
C66 C70 C66 106.7(5) . 3_667 ?
C65 C70 C66 47.9(4) 3_667 3_667 ?
C69 C70 C70 115.9(9) . 3_667 ?
C68 C70 C70 168.1(8) . 3_667 ?
C66 C70 C70 57.9(5) . 3_667 ?
C65 C70 C70 96.5(7) 3_667 3_667 ?
C66 C70 C70 48.8(4) 3_667 3_667 ?

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
O3 Zn2 O1 Zn1 -100.0(2) . . . 3_666 ?
O2 Zn2 O1 Zn1 139.65(18) . . . 3_666 ?
N2 Zn2 O1 Zn1 8.4(3) . . . 3_666 ?
O1 Zn2 N2 C59 -112.4(2) . . . . ?
O3 Zn2 N2 C59 1.6(2) . . . . ?
O2 Zn2 N2 C59 115.2(2) . . . . ?
O1 Zn2 N2 C15 76.1(3) . . . . ?
O3 Zn2 N2 C15 -169.9(2) . . . . ?
O2 Zn2 N2 C15 -56.3(2) . . . . ?
C15 N2 C59 C2 177.6(3) . . . . ?
Zn2 N2 C59 C2 5.4(4) . . . . ?
N2 C59 C2 C6 174.8(3) . . . . ?
N2 C59 C2 C1 -7.5(5) . . . . ?
C6 C2 C1 O3 177.0(3) . . . . ?
C59 C2 C1 O3 -0.6(5) . . . . ?
C6 C2 C1 C5 -1.1(4) . . . . ?
C59 C2 C1 C5 -178.6(3) . . . . ?
C5 C1 O3 Zn2 -172.9(2) . . . . ?
C2 C1 O3 Zn2 9.2(4) . . . . ?
O1 Zn2 O3 C1 121.2(2) . . . . ?
O2 Zn2 O3 C1 -119.0(2) . . . . ?
N2 Zn2 O3 C1 -8.8(2) . . . . ?
O3 C1 C5 C4 -178.0(3) . . . . ?
C2 C1 C5 C4 0.0(4) . . . . ?
O3 C1 C5 C7 2.3(4) . . . . ?
C2 C1 C5 C7 -179.7(3) . . . . ?
C1 C5 C4 C3 1.2(5) . . . . ?
C7 C5 C4 C3 -179.1(3) . . . . ?
C5 C4 C3 C6 -1.4(5) . . . . ?
C5 C4 C3 C11 -179.9(3) . . . . ?
C4 C3 C6 C2 0.3(4) . . . . ?
C11 C3 C6 C2 178.7(3) . . . . ?
C59 C2 C6 C3 178.7(3) . . . . ?
C1 C2 C6 C3 0.9(5) . . . . ?
C6 C3 C11 C13 -108.1(4) . . . . ?
C4 C3 C11 C13 70.3(4) . . . . ?
C6 C3 C11 C12 131.2(3) . . . . ?
C4 C3 C11 C12 -50.4(4) . . . . ?
C6 C3 C11 C14 12.2(4) . . . . ?
C4 C3 C11 C14 -169.4(3) . . . . ?
C4 C5 C7 C9 0.9(4) . . . . ?
C1 C5 C7 C9 -179.4(3) . . . . ?
C4 C5 C7 C8 -119.0(3) . . . . ?
C1 C5 C7 C8 60.7(4) . . . . ?
C4 C5 C7 C10 119.7(3) . . . . ?
C1 C5 C7 C10 -60.6(4) . . . . ?
C59 N2 C15 C16 122.6(3) . . . . ?
Zn2 N2 C15 C16 -65.5(3) . . . . ?
C59 N2 C15 C20 -53.1(4) . . . . ?
Zn2 N2 C15 C20 118.8(3) . . . . ?
C20 C15 C16 C17 1.1(4) . . . . ?
N2 C15 C16 C17 -174.6(3) . . . . ?
C20 C15 C16 O5 177.9(3) . . . . ?
N2 C15 C16 O5 2.2(4) . . . . ?
C15 C16 C17 C18 -0.6(4) . . . . ?
O5 C16 C17 C18 -177.2(3) . . . . ?
C15 C16 C17 C24 179.7(3) . . . . ?
O5 C16 C17 C24 3.0(4) . . . . ?
C16 C17 C24 C27 -36.6(4) . . . . ?
C18 C17 C24 C27 143.7(3) . . . . ?
C16 C17 C24 C25 -160.0(3) . . . . ?
C18 C17 C24 C25 20.3(4) . . . . ?
C16 C17 C24 C26 79.3(3) . . . . ?
C18 C17 C24 C26 -100.4(3) . . . . ?
C17 C24 C27 C28 38.1(4) . . . . ?
C25 C24 C27 C28 161.6(3) . . . . ?
C26 C24 C27 C28 -79.0(3) . . . . ?
C17 C24 C27 C29 -146.7(3) . . . . ?
C25 C24 C27 C29 -23.3(4) . . . . ?
C26 C24 C27 C29 96.2(3) . . . . ?
C28 C27 C29 C47 0.5(5) . . . 3_666 ?
C24 C27 C29 C47 -174.7(3) . . . 3_666 ?
C29 C47 C46 C45 1.1(5) 3_666 . . . ?
C48 C47 C46 C45 179.6(3) . . . . ?
C47 C46 C45 C28 -0.3(5) . . . 3_666 ?
C47 C46 C45 N1 -175.3(3) . . . . ?
C46 C45 N1 C44 -55.9(4) . . . . ?
C28 C45 N1 C44 129.1(3) 3_666 . . . ?
C46 C45 N1 Zn1 119.7(3) . . . . ?
C28 C45 N1 Zn1 -55.3(3) 3_666 . . . ?
O2 Zn1 N1 C44 157.9(2) . . . . ?
O4 Zn1 N1 C44 24.2(2) . . . . ?
O1 Zn1 N1 C44 -84.0(3) 3_666 . . . ?
O2 Zn1 N1 C45 -17.6(2) . . . . ?
O4 Zn1 N1 C45 -151.4(2) . . . . ?
O1 Zn1 N1 C45 100.4(2) 3_666 . . . ?
C45 N1 C44 C39 172.7(3) . . . . ?
Zn1 N1 C44 C39 -2.9(4) . . . . ?
N1 C44 C39 C38 164.0(3) . . . . ?
N1 C44 C39 C30 -18.6(5) . . . . ?
C38 C39 C30 O4 -176.9(3) . . . . ?
C44 C39 C30 O4 5.9(5) . . . . ?
C38 C39 C30 C31 5.3(4) . . . . ?
C44 C39 C30 C31 -172.0(3) . . . . ?
C39 C30 O4 Zn1 26.3(4) . . . . ?
C31 C30 O4 Zn1 -155.9(2) . . . . ?
O2 Zn1 O4 C30 -156.0(2) . . . . ?
O1 Zn1 O4 C30 88.4(2) 3_666 . . . ?
N1 Zn1 O4 C30 -36.2(2) . . . . ?
O4 C30 C31 C36 174.7(3) . . . . ?
C39 C30 C31 C36 -7.4(4) . . . . ?
O4 C30 C31 C32 -5.4(4) . . . . ?
C39 C30 C31 C32 172.6(3) . . . . ?
C36 C31 C32 C34 -118.2(3) . . . . ?
C30 C31 C32 C34 61.8(4) . . . . ?
C36 C31 C32 C33 120.5(3) . . . . ?
C30 C31 C32 C33 -59.4(4) . . . . ?
C36 C31 C32 C35 2.5(4) . . . . ?
C30 C31 C32 C35 -177.4(3) . . . . ?
C30 C31 C36 C37 3.9(5) . . . . ?
C32 C31 C36 C37 -176.1(3) . . . . ?
C31 C36 C37 C38 2.3(5) . . . . ?
C31 C36 C37 C40 -176.5(3) . . . . ?
C38 C37 C40 C43 5.6(4) . . . . ?
C36 C37 C40 C43 -175.8(3) . . . . ?
C38 C37 C40 C42 126.9(3) . . . . ?
C36 C37 C40 C42 -54.4(4) . . . . ?
C38 C37 C40 C41 -113.8(3) . . . . ?
C36 C37 C40 C41 64.8(4) . . . . ?
C36 C37 C38 C39 -4.7(5) . . . . ?
C40 C37 C38 C39 174.0(3) . . . . ?
C30 C39 C38 C37 0.9(5) . . . . ?
C44 C39 C38 C37 178.4(3) . . . . ?
C29 C27 C28 O5 178.5(3) . . . . ?
C24 C27 C28 O5 -5.9(4) . . . . ?
C29 C27 C28 C45 -1.3(4) . . . 3_666 ?
C24 C27 C28 C45 174.2(3) . . . 3_666 ?
C27 C28 O5 C16 -31.3(4) . . . . ?
C45 C28 O5 C16 148.6(3) 3_666 . . . ?
C15 C16 O5 C28 -144.0(3) . . . . ?
C17 C16 O5 C28 32.8(4) . . . . ?
C29 C47 C48 C50 175.7(3) 3_666 . . . ?
C46 C47 C48 C50 -2.8(4) . . . . ?
C29 C47 C48 C51 -64.0(4) 3_666 . . . ?
C46 C47 C48 C51 117.5(3) . . . . ?
C29 C47 C48 C49 54.6(4) 3_666 . . . ?
C46 C47 C48 C49 -123.9(3) . . . . ?
C16 C17 C18 C19 0.3(5) . . . . ?
C24 C17 C18 C19 180.0(3) . . . . ?
C17 C18 C19 C20 -0.5(5) . . . . ?
C17 C18 C19 C21 176.6(3) . . . . ?
C18 C19 C21 C61 130.3(4) . . . . ?
C20 C19 C21 C61 -52.6(5) . . . . ?
C18 C19 C21 C23 9.5(5) . . . . ?
C20 C19 C21 C23 -173.5(4) . . . . ?
C18 C19 C21 C22 -110.5(4) . . . . ?
C20 C19 C21 C22 66.6(4) . . . . ?
C18 C19 C21 C63 -55.0(7) . . . . ?
C20 C19 C21 C63 122.1(6) . . . . ?
C18 C19 C21 C64 -179.8(6) . . . . ?
C20 C19 C21 C64 -2.7(6) . . . . ?
C18 C19 C21 C62 61.0(6) . . . . ?
C20 C19 C21 C62 -122.0(5) . . . . ?
C16 C15 C20 C19 -1.3(4) . . . . ?
N2 C15 C20 C19 174.3(3) . . . . ?
C18 C19 C20 C15 1.0(4) . . . . ?
C21 C19 C20 C15 -176.2(3) . . . . ?
O4 Zn1 O2 C60 70.2(2) . . . . ?
O1 Zn1 O2 C60 -172.6(2) 3_666 . . . ?
N1 Zn1 O2 C60 -41.5(2) . . . . ?
O4 Zn1 O2 Zn2 -118.67(12) . . . . ?
O1 Zn1 O2 Zn2 -1.46(14) 3_666 . . . ?
N1 Zn1 O2 Zn2 129.69(12) . . . . ?
O1 Zn2 O2 C60 124.1(2) . . . . ?
O3 Zn2 O2 C60 6.7(2) . . . . ?
N2 Zn2 O2 C60 -95.1(2) . . . . ?
O1 Zn2 O2 Zn1 -47.19(15) . . . . ?
O3 Zn2 O2 Zn1 -164.63(10) . . . . ?
N2 Zn2 O2 Zn1 93.56(13) . . . . ?
Zn1 O2 C60 C53 -53.0(3) . . . . ?
Zn2 O2 C60 C53 135.7(2) . . . . ?
O2 C60 C53 C58 148.5(3) . . . . ?
O2 C60 C53 C54 -34.3(4) . . . . ?
C54 C53 C58 C57 -0.7(5) . . . . ?
C60 C53 C58 C57 176.6(3) . . . . ?
C53 C58 C57 C56 0.7(6) . . . . ?
C58 C57 C56 C55 0.2(6) . . . . ?
C57 C56 C55 C54 -1.0(6) . . . . ?
C56 C55 C54 C53 1.0(6) . . . . ?
C58 C53 C54 C55 -0.1(5) . . . . ?
C60 C53 C54 C55 -177.4(3) . . . . ?
C69 C66 C65 C70 -97(19) . . . 3_667 ?
C70 C66 C65 C70 7.9(10) . . . 3_667 ?
C69 C66 C65 C68 -97(19) . . . 3_667 ?
C70 C66 C65 C68 7.2(11) . . . 3_667 ?
C70 C66 C65 C68 -0.7(5) 3_667 . . 3_667 ?
C65 C66 C69 C70 107(19) . . . . ?
C70 C66 C69 C70 11.3(10) 3_667 . . . ?
C65 C66 C69 C68 109(19) . . . . ?
C70 C66 C69 C68 2.4(8) . . . . ?
C70 C66 C69 C68 13.7(13) 3_667 . . . ?
C65 C68 C69 C70 -9.0(7) 3_667 . . . ?
C70 C68 C69 C66 -2.6(8) . . . . ?
C65 C68 C69 C66 -11.6(12) 3_667 . . . ?
C66 C69 C70 C68 178.1(6) . . . . ?
C68 C69 C70 C66 -178.1(6) . . . . ?
C66 C69 C70 C65 -164.7(13) . . . 3_667 ?
C68 C69 C70 C65 17.1(13) . . . 3_667 ?
C66 C69 C70 C66 -35(3) . . . 3_667 ?
C68 C69 C70 C66 147(3) . . . 3_667 ?
C66 C69 C70 C70 -9.7(8) . . . 3_667 ?
C68 C69 C70 C70 172.1(9) . . . 3_667 ?
C65 C68 C70 C69 169.7(8) 3_667 . . . ?
C69 C68 C70 C66 2.2(7) . . . . ?
C65 C68 C70 C66 171.9(9) 3_667 . . . ?
C69 C68 C70 C65 -169.7(8) . . . 3_667 ?
C69 C68 C70 C66 -169.0(10) . . . 3_667 ?
C65 C68 C70 C66 0.7(5) 3_667 . . 3_667 ?
C69 C68 C70 C70 -143(4) . . . 3_667 ?
C65 C68 C70 C70 26(4) 3_667 . . 3_667 ?
C65 C66 C70 C69 -176.9(9) . . . . ?
C70 C66 C70 C69 -169.6(9) 3_667 . . . ?
C69 C66 C70 C68 -2.4(8) . . . . ?
C65 C66 C70 C68 -179.3(8) . . . . ?
C70 C66 C70 C68 -172.1(11) 3_667 . . . ?
C69 C66 C70 C65 159.6(18) . . . 3_667 ?
C65 C66 C70 C65 -17(2) . . . 3_667 ?
C70 C66 C70 C65 -10.1(12) 3_667 . . 3_667 ?
C69 C66 C70 C66 169.7(9) . . . 3_667 ?
C65 C66 C70 C66 -7.2(9) . . . 3_667 ?
C70 C66 C70 C66 0.0 3_667 . . 3_667 ?
C69 C66 C70 C70 169.6(9) . . . 3_667 ?
C65 C66 C70 C70 -7.2(9) . . . 3_667 ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.49
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.121
####################################################################### 
# 
# 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_sg715
_database_code_depnum_ccdc_archive 'CCDC 1554334'
_audit_update_record             
;
2017-06-14 deposited with the CCDC.
2017-08-23 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 H54 Cl Li O3 Zn'
_chemical_formula_weight         618.53

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   9.9180(13)
_cell_length_b                   25.002(4)
_cell_length_c                   13.3687(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.840(5)
_cell_angle_gamma                90.00
_cell_volume                     3284.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4420
_cell_measurement_theta_min      1.63
_cell_measurement_theta_max      25.83

_exptl_crystal_description       plates
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8137
_exptl_absorpt_correction_T_max  0.9189
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            65115
_diffrn_reflns_av_R_equivalents  0.1195
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         25.83
_reflns_number_total             6048
_reflns_number_gt                4420
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0764P)²+5.2741P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6048
_refine_ls_number_parameters     373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1571
_refine_ls_wR_factor_gt          0.1491
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.41334(5) 0.195764(18) 0.24801(4) 0.01447(16) Uani 1 1 d . . .
Cl1 Cl 0.61697(10) 0.21378(4) 0.21907(8) 0.0229(3) Uani 1 1 d . . .
O2 O 0.3213(3) 0.12912(10) 0.2501(2) 0.0144(6) Uani 1 1 d . . .
O3 O 0.2760(3) 0.22844(10) 0.3152(2) 0.0130(6) Uani 1 1 d . . .
O4 O 0.1709(3) 0.13373(12) 0.4682(2) 0.0274(7) Uani 1 1 d . . .
C1 C 0.3156(4) 0.07697(16) 0.2097(3) 0.0153(9) Uani 1 1 d . . .
C2 C 0.1636(4) 0.05978(16) 0.2037(3) 0.0154(9) Uani 1 1 d . . .
C3 C 0.0626(4) 0.09907(17) 0.2008(3) 0.0180(9) Uani 1 1 d . . .
H3 H 0.0887 0.1356 0.2013 0.022 Uiso 1 1 calc R . .
C4 C -0.0743(4) 0.08654(19) 0.1972(3) 0.0226(10) Uani 1 1 d . . .
H4 H -0.1400 0.1142 0.1967 0.027 Uiso 1 1 calc R . .
C5 C -0.1142(4) 0.03374(19) 0.1944(3) 0.0261(11) Uani 1 1 d . . .
H5 H -0.2075 0.0248 0.1933 0.031 Uiso 1 1 calc R . .
C6 C -0.0190(5) -0.00597(18) 0.1932(3) 0.0256(10) Uani 1 1 d . . .
H6 H -0.0468 -0.0424 0.1892 0.031 Uiso 1 1 calc R . .
C7 C 0.1180(4) 0.00699(17) 0.1978(3) 0.0198(9) Uani 1 1 d . . .
H7 H 0.1826 -0.0210 0.1969 0.024 Uiso 1 1 calc R . .
C8 C 0.4125(4) 0.04053(16) 0.2890(3) 0.0182(9) Uani 1 1 d . . .
C9 C 0.5429(4) 0.07168(18) 0.3303(4) 0.0250(10) Uani 1 1 d . . .
H9A H 0.6056 0.0479 0.3723 0.038 Uiso 1 1 calc R . .
H9B H 0.5190 0.1019 0.3711 0.038 Uiso 1 1 calc R . .
H9C H 0.5868 0.0850 0.2738 0.038 Uiso 1 1 calc R . .
C10 C 0.3405(5) 0.02907(18) 0.3818(3) 0.0247(10) Uani 1 1 d . . .
H10A H 0.2696 0.0020 0.3644 0.037 Uiso 1 1 calc R . .
H10B H 0.2991 0.0621 0.4029 0.037 Uiso 1 1 calc R . .
H10C H 0.4070 0.0158 0.4372 0.037 Uiso 1 1 calc R . .
C11 C 0.4598(4) -0.01370(17) 0.2513(3) 0.0238(10) Uani 1 1 d . . .
H11A H 0.5211 -0.0076 0.2008 0.036 Uiso 1 1 calc R . .
H11B H 0.3805 -0.0342 0.2209 0.036 Uiso 1 1 calc R . .
H11C H 0.5079 -0.0337 0.3083 0.036 Uiso 1 1 calc R . .
C12 C 0.3516(4) 0.07729(16) 0.0965(3) 0.0178(9) Uani 1 1 d . . .
C13 C 0.5027(4) 0.08679(18) 0.0887(3) 0.0224(10) Uani 1 1 d . . .
H13A H 0.5145 0.0922 0.0178 0.034 Uiso 1 1 calc R . .
H13B H 0.5558 0.0557 0.1155 0.034 Uiso 1 1 calc R . .
H13C H 0.5342 0.1186 0.1278 0.034 Uiso 1 1 calc R . .
C14 C 0.3075(5) 0.02630(18) 0.0356(3) 0.0241(10) Uani 1 1 d . . .
H14A H 0.3361 0.0288 -0.0316 0.036 Uiso 1 1 calc R . .
H14B H 0.2083 0.0227 0.0288 0.036 Uiso 1 1 calc R . .
H14C H 0.3501 -0.0050 0.0709 0.036 Uiso 1 1 calc R . .
C15 C 0.2745(5) 0.12347(18) 0.0377(3) 0.0261(10) Uani 1 1 d . . .
H15A H 0.3112 0.1577 0.0648 0.039 Uiso 1 1 calc R . .
H15B H 0.1776 0.1212 0.0447 0.039 Uiso 1 1 calc R . .
H15C H 0.2858 0.1208 -0.0338 0.039 Uiso 1 1 calc R . .
C16 C 0.2335(4) 0.28282(16) 0.3101(3) 0.0151(9) Uani 1 1 d . . .
C17 C 0.2310(4) 0.30194(16) 0.1990(3) 0.0158(9) Uani 1 1 d . . .
C18 C 0.2289(4) 0.35521(17) 0.1693(3) 0.0208(10) Uani 1 1 d . . .
H18 H 0.2301 0.3823 0.2192 0.025 Uiso 1 1 calc R . .
C19 C 0.2252(5) 0.37012(19) 0.0690(3) 0.0262(11) Uani 1 1 d . . .
H19 H 0.2245 0.4069 0.0514 0.031 Uiso 1 1 calc R . .
C20 C 0.2226(4) 0.33149(18) -0.0058(3) 0.0241(10) Uani 1 1 d . . .
H20 H 0.2216 0.3416 -0.0744 0.029 Uiso 1 1 calc R . .
C21 C 0.2214(4) 0.27856(18) 0.0209(3) 0.0198(9) Uani 1 1 d . . .
H21 H 0.2186 0.2517 -0.0296 0.024 Uiso 1 1 calc R . .
C22 C 0.2245(4) 0.26396(17) 0.1220(3) 0.0161(9) Uani 1 1 d . . .
H22 H 0.2220 0.2271 0.1389 0.019 Uiso 1 1 calc R . .
C23 C 0.0788(4) 0.28354(17) 0.3343(3) 0.0184(9) Uani 1 1 d . . .
C24 C -0.0045(4) 0.24089(19) 0.2694(4) 0.0268(11) Uani 1 1 d . . .
H24A H 0.0285 0.2052 0.2908 0.040 Uiso 1 1 calc R . .
H24B H 0.0059 0.2462 0.1982 0.040 Uiso 1 1 calc R . .
H24C H -0.1008 0.2441 0.2778 0.040 Uiso 1 1 calc R . .
C25 C 0.0658(4) 0.27001(18) 0.4433(3) 0.0231(10) Uani 1 1 d . . .
H25A H 0.1023 0.2995 0.4871 0.035 Uiso 1 1 calc R . .
H25B H 0.1169 0.2373 0.4628 0.035 Uiso 1 1 calc R . .
H25C H -0.0304 0.2646 0.4503 0.035 Uiso 1 1 calc R . .
C26 C 0.0030(4) 0.33679(18) 0.3072(3) 0.0247(10) Uani 1 1 d . . .
H26A H -0.0902 0.3342 0.3235 0.037 Uiso 1 1 calc R . .
H26B H 0.0005 0.3439 0.2349 0.037 Uiso 1 1 calc R . .
H26C H 0.0507 0.3660 0.3461 0.037 Uiso 1 1 calc R . .
C27 C 0.3419(4) 0.31625(16) 0.3868(3) 0.0170(9) Uani 1 1 d . . .
C28 C 0.4696(4) 0.32797(17) 0.3372(3) 0.0215(10) Uani 1 1 d . . .
H28A H 0.5412 0.3423 0.3879 0.032 Uiso 1 1 calc R . .
H28B H 0.4476 0.3542 0.2830 0.032 Uiso 1 1 calc R . .
H28C H 0.5015 0.2948 0.3091 0.032 Uiso 1 1 calc R . .
C29 C 0.3910(4) 0.28286(18) 0.4818(3) 0.0226(10) Uani 1 1 d . . .
H29A H 0.4299 0.2491 0.4618 0.034 Uiso 1 1 calc R . .
H29B H 0.3139 0.2753 0.5183 0.034 Uiso 1 1 calc R . .
H29C H 0.4605 0.3029 0.5257 0.034 Uiso 1 1 calc R . .
C30 C 0.2936(4) 0.37014(17) 0.4259(3) 0.0210(10) Uani 1 1 d . . .
H30A H 0.3699 0.3878 0.4675 0.032 Uiso 1 1 calc R . .
H30B H 0.2202 0.3637 0.4667 0.032 Uiso 1 1 calc R . .
H30C H 0.2600 0.3931 0.3685 0.032 Uiso 1 1 calc R . .
C31 C 0.0559(5) 0.0996(3) 0.4770(4) 0.0513(17) Uani 1 1 d . . .
H31A H 0.0452 0.0724 0.4227 0.062 Uiso 1 1 calc R . .
H31B H -0.0289 0.1208 0.4729 0.062 Uiso 1 1 calc R . .
C32 C 0.0876(7) 0.0735(3) 0.5785(5) 0.075(2) Uani 1 1 d . . .
H32A H 0.0034 0.0681 0.6095 0.091 Uiso 1 1 calc R . .
H32B H 0.1319 0.0384 0.5726 0.091 Uiso 1 1 calc R . .
C33 C 0.1798(8) 0.1105(3) 0.6392(5) 0.074(2) Uani 1 1 d . . .
H33A H 0.2449 0.0906 0.6885 0.089 Uiso 1 1 calc R . .
H33B H 0.1280 0.1357 0.6765 0.089 Uiso 1 1 calc R . .
C34 C 0.2529(6) 0.1397(2) 0.5659(4) 0.0388(13) Uani 1 1 d . . .
H34A H 0.2629 0.1779 0.5845 0.047 Uiso 1 1 calc R . .
H34B H 0.3446 0.1242 0.5648 0.047 Uiso 1 1 calc R . .
Li2 Li 0.2171(7) 0.1606(3) 0.3441(5) 0.0217(16) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.902(3) . ?
Zn1 O3 1.914(3) . ?
Zn1 Cl1 2.1551(11) . ?
O2 C1 1.410(5) . ?
O2 Li2 1.902(8) . ?
O3 C16 1.423(5) . ?
O3 Li2 1.852(7) . ?
O4 C31 1.443(6) . ?
O4 C34 1.449(6) . ?
O4 Li2 1.903(8) . ?
C1 C2 1.558(5) . ?
C1 C12 1.603(6) . ?
C1 C8 1.612(5) . ?
C2 C7 1.394(6) . ?
C2 C3 1.400(6) . ?
C3 C4 1.388(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.371(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C11 1.541(6) . ?
C8 C10 1.541(6) . ?
C8 C9 1.546(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.534(6) . ?
C12 C15 1.540(6) . ?
C12 C14 1.543(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.557(6) . ?
C16 C23 1.611(6) . ?
C16 C27 1.615(5) . ?
C17 C18 1.389(6) . ?
C17 C22 1.395(6) . ?
C18 C19 1.387(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.371(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.397(6) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C25 1.518(6) . ?
C23 C24 1.542(6) . ?
C23 C26 1.547(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.535(6) . ?
C27 C29 1.542(6) . ?
C27 C30 1.545(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.499(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.465(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.487(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O3 89.60(11) . . ?
O2 Zn1 Cl1 130.49(9) . . ?
O3 Zn1 Cl1 137.68(9) . . ?
C1 O2 Li2 129.7(3) . . ?
C1 O2 Zn1 143.0(2) . . ?
Li2 O2 Zn1 87.3(2) . . ?
C16 O3 Li2 141.8(3) . . ?
C16 O3 Zn1 127.6(2) . . ?
Li2 O3 Zn1 88.4(2) . . ?
C31 O4 C34 109.8(4) . . ?
C31 O4 Li2 124.5(4) . . ?
C34 O4 Li2 125.3(4) . . ?
O2 C1 C2 105.3(3) . . ?
O2 C1 C12 110.8(3) . . ?
C2 C1 C12 106.9(3) . . ?
O2 C1 C8 106.4(3) . . ?
C2 C1 C8 111.3(3) . . ?
C12 C1 C8 115.7(3) . . ?
C7 C2 C3 115.9(4) . . ?
C7 C2 C1 124.6(4) . . ?
C3 C2 C1 119.4(4) . . ?
C4 C3 C2 122.4(4) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.0(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C2 122.1(4) . . ?
C6 C7 H7 119.0 . . ?
C2 C7 H7 119.0 . . ?
C11 C8 C10 107.1(3) . . ?
C11 C8 C9 106.4(3) . . ?
C10 C8 C9 105.2(4) . . ?
C11 C8 C1 117.6(3) . . ?
C10 C8 C1 109.5(3) . . ?
C9 C8 C1 110.2(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C15 105.7(4) . . ?
C13 C12 C14 107.5(3) . . ?
C15 C12 C14 105.4(4) . . ?
C13 C12 C1 114.2(3) . . ?
C15 C12 C1 109.1(3) . . ?
C14 C12 C1 114.2(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C16 C17 107.8(3) . . ?
O3 C16 C23 106.6(3) . . ?
C17 C16 C23 107.3(3) . . ?
O3 C16 C27 107.2(3) . . ?
C17 C16 C27 111.7(3) . . ?
C23 C16 C27 115.9(3) . . ?
C18 C17 C22 116.4(4) . . ?
C18 C17 C16 124.4(4) . . ?
C22 C17 C16 119.2(4) . . ?
C17 C18 C19 122.1(4) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C20 C19 C18 120.3(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 119.0(4) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C22 120.3(4) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 121.9(4) . . ?
C17 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C25 C23 C24 106.1(4) . . ?
C25 C23 C26 108.3(3) . . ?
C24 C23 C26 104.9(3) . . ?
C25 C23 C16 113.5(3) . . ?
C24 C23 C16 109.3(3) . . ?
C26 C23 C16 114.1(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C29 105.8(3) . . ?
C28 C27 C30 107.0(3) . . ?
C29 C27 C30 105.7(3) . . ?
C28 C27 C16 110.0(3) . . ?
C29 C27 C16 110.6(3) . . ?
C30 C27 C16 117.1(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C31 C32 105.1(4) . . ?
O4 C31 H31A 110.7 . . ?
C32 C31 H31A 110.7 . . ?
O4 C31 H31B 110.7 . . ?
C32 C31 H31B 110.7 . . ?
H31A C31 H31B 108.8 . . ?
C33 C32 C31 105.4(5) . . ?
C33 C32 H32A 110.7 . . ?
C31 C32 H32A 110.7 . . ?
C33 C32 H32B 110.7 . . ?
C31 C32 H32B 110.7 . . ?
H32A C32 H32B 108.8 . . ?
C32 C33 C34 105.5(5) . . ?
C32 C33 H33A 110.6 . . ?
C34 C33 H33A 110.6 . . ?
C32 C33 H33B 110.6 . . ?
C34 C33 H33B 110.6 . . ?
H33A C33 H33B 108.8 . . ?
O4 C34 C33 106.3(5) . . ?
O4 C34 H34A 110.5 . . ?
C33 C34 H34A 110.5 . . ?
O4 C34 H34B 110.5 . . ?
C33 C34 H34B 110.5 . . ?
H34A C34 H34B 108.7 . . ?
O3 Li2 O2 91.5(3) . . ?
O3 Li2 O4 128.7(4) . . ?
O2 Li2 O4 130.3(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Zn1 O2 C1 167.1(4) . . . . ?
Cl1 Zn1 O2 C1 -27.8(4) . . . . ?
O3 Zn1 O2 Li2 -13.3(2) . . . . ?
Cl1 Zn1 O2 Li2 151.8(2) . . . . ?
O2 Zn1 O3 C16 -152.5(3) . . . . ?
Cl1 Zn1 O3 C16 44.4(3) . . . . ?
O2 Zn1 O3 Li2 13.6(2) . . . . ?
Cl1 Zn1 O3 Li2 -149.5(2) . . . . ?
Li2 O2 C1 C2 32.2(5) . . . . ?
Zn1 O2 C1 C2 -148.3(3) . . . . ?
Li2 O2 C1 C12 147.5(4) . . . . ?
Zn1 O2 C1 C12 -33.0(5) . . . . ?
Li2 O2 C1 C8 -86.0(4) . . . . ?
Zn1 O2 C1 C8 93.5(4) . . . . ?
O2 C1 C2 C7 -159.5(4) . . . . ?
C12 C1 C2 C7 82.6(4) . . . . ?
C8 C1 C2 C7 -44.7(5) . . . . ?
O2 C1 C2 C3 22.5(5) . . . . ?
C12 C1 C2 C3 -95.4(4) . . . . ?
C8 C1 C2 C3 137.3(4) . . . . ?
C7 C2 C3 C4 3.0(6) . . . . ?
C1 C2 C3 C4 -178.9(4) . . . . ?
C2 C3 C4 C5 -1.3(6) . . . . ?
C3 C4 C5 C6 -1.3(6) . . . . ?
C4 C5 C6 C7 1.9(7) . . . . ?
C5 C6 C7 C2 0.0(7) . . . . ?
C3 C2 C7 C6 -2.4(6) . . . . ?
C1 C2 C7 C6 179.6(4) . . . . ?
O2 C1 C8 C11 -162.3(3) . . . . ?
C2 C1 C8 C11 83.6(4) . . . . ?
C12 C1 C8 C11 -38.8(5) . . . . ?
O2 C1 C8 C10 75.1(4) . . . . ?
C2 C1 C8 C10 -39.0(4) . . . . ?
C12 C1 C8 C10 -161.4(3) . . . . ?
O2 C1 C8 C9 -40.2(4) . . . . ?
C2 C1 C8 C9 -154.3(3) . . . . ?
C12 C1 C8 C9 83.3(4) . . . . ?
O2 C1 C12 C13 72.8(4) . . . . ?
C2 C1 C12 C13 -173.0(3) . . . . ?
C8 C1 C12 C13 -48.3(5) . . . . ?
O2 C1 C12 C15 -45.2(4) . . . . ?
C2 C1 C12 C15 69.0(4) . . . . ?
C8 C1 C12 C15 -166.3(3) . . . . ?
O2 C1 C12 C14 -162.8(3) . . . . ?
C2 C1 C12 C14 -48.6(4) . . . . ?
C8 C1 C12 C14 76.1(4) . . . . ?
Li2 O3 C16 C17 -117.9(5) . . . . ?
Zn1 O3 C16 C17 39.3(4) . . . . ?
Li2 O3 C16 C23 -3.0(6) . . . . ?
Zn1 O3 C16 C23 154.2(2) . . . . ?
Li2 O3 C16 C27 121.7(5) . . . . ?
Zn1 O3 C16 C27 -81.1(3) . . . . ?
O3 C16 C17 C18 -162.7(4) . . . . ?
C23 C16 C17 C18 82.8(5) . . . . ?
C27 C16 C17 C18 -45.2(5) . . . . ?
O3 C16 C17 C22 20.2(5) . . . . ?
C23 C16 C17 C22 -94.2(4) . . . . ?
C27 C16 C17 C22 137.8(4) . . . . ?
C22 C17 C18 C19 -2.1(6) . . . . ?
C16 C17 C18 C19 -179.2(4) . . . . ?
C17 C18 C19 C20 0.4(7) . . . . ?
C18 C19 C20 C21 1.1(7) . . . . ?
C19 C20 C21 C22 -0.7(6) . . . . ?
C18 C17 C22 C21 2.5(6) . . . . ?
C16 C17 C22 C21 179.7(4) . . . . ?
C20 C21 C22 C17 -1.1(6) . . . . ?
O3 C16 C23 C25 69.4(4) . . . . ?
C17 C16 C23 C25 -175.4(3) . . . . ?
C27 C16 C23 C25 -49.9(5) . . . . ?
O3 C16 C23 C24 -48.8(4) . . . . ?
C17 C16 C23 C24 66.4(4) . . . . ?
C27 C16 C23 C24 -168.1(4) . . . . ?
O3 C16 C23 C26 -165.9(3) . . . . ?
C17 C16 C23 C26 -50.7(4) . . . . ?
C27 C16 C23 C26 74.8(4) . . . . ?
O3 C16 C27 C28 80.1(4) . . . . ?
C17 C16 C27 C28 -37.8(4) . . . . ?
C23 C16 C27 C28 -161.1(3) . . . . ?
O3 C16 C27 C29 -36.4(4) . . . . ?
C17 C16 C27 C29 -154.3(3) . . . . ?
C23 C16 C27 C29 82.5(4) . . . . ?
O3 C16 C27 C30 -157.6(3) . . . . ?
C17 C16 C27 C30 84.6(4) . . . . ?
C23 C16 C27 C30 -38.7(5) . . . . ?
C34 O4 C31 C32 -13.6(7) . . . . ?
Li2 O4 C31 C32 160.4(5) . . . . ?
O4 C31 C32 C33 25.8(8) . . . . ?
C31 C32 C33 C34 -28.0(9) . . . . ?
C31 O4 C34 C33 -3.6(7) . . . . ?
Li2 O4 C34 C33 -177.6(5) . . . . ?
C32 C33 C34 O4 19.8(8) . . . . ?
C16 O3 Li2 O2 148.5(4) . . . . ?
Zn1 O3 Li2 O2 -13.6(2) . . . . ?
C16 O3 Li2 O4 -63.3(7) . . . . ?
Zn1 O3 Li2 O4 134.6(5) . . . . ?
C1 O2 Li2 O3 -166.6(3) . . . . ?
Zn1 O2 Li2 O3 13.7(2) . . . . ?
C1 O2 Li2 O4 46.1(7) . . . . ?
Zn1 O2 Li2 O4 -133.7(5) . . . . ?
C31 O4 Li2 O3 138.3(5) . . . . ?
C34 O4 Li2 O3 -48.6(7) . . . . ?
C31 O4 Li2 O2 -85.3(6) . . . . ?
C34 O4 Li2 O2 87.7(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.956
_diffrn_reflns_theta_full        25.83
_diffrn_measured_fraction_theta_full 0.956
_refine_diff_density_max         1.506
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.098
####################################################################### 
# 
# 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_sg717_0m_new
_database_code_depnum_ccdc_archive 'CCDC 1554337'
_audit_update_record             
;
2017-06-14 deposited with the CCDC.
2017-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H117 Cl4 Li2 N2 O7 Zn2'
_chemical_formula_weight         1409.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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                   16.4922(6)
_cell_length_b                   27.6893(11)
_cell_length_c                   18.6758(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.206(2)
_cell_angle_gamma                90.00
_cell_volume                     7838.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13907
_cell_measurement_theta_min      1.40
_cell_measurement_theta_max      25.13

_exptl_crystal_description       plates
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3012
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8570
_exptl_absorpt_correction_T_max  0.9613
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            204523
_diffrn_reflns_av_R_equivalents  0.1330
_diffrn_reflns_av_sigmaI/netI    0.1240
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.40
_diffrn_reflns_theta_max         25.13
_reflns_number_total             13907
_reflns_number_gt                7394
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0978P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13907
_refine_ls_number_parameters     857
_refine_ls_number_restraints     818
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.1766
_refine_ls_wR_factor_gt          0.1556
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_restrained_S_all      0.917
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.32511(4) 0.258037(18) 0.27183(3) 0.02226(17) Uani 1 1 d U . .
Zn2 Zn 0.76069(4) 0.250274(17) 0.49149(3) 0.02111(16) Uani 1 1 d U . .
Cl1 Cl 0.17790(8) 0.24285(4) 0.22070(7) 0.0330(3) Uani 1 1 d U . .
Cl3 Cl 0.71542(8) 0.22094(4) 0.58303(7) 0.0275(3) Uani 1 1 d U . .
Cl4 Cl 0.90730(8) 0.23420(5) 0.54716(8) 0.0346(3) Uani 1 1 d U . .
Cl2 Cl 0.36117(8) 0.23617(5) 0.17143(7) 0.0340(3) Uani 1 1 d U . .
O1 O 0.7310(2) 0.31316(10) 0.44852(18) 0.0240(8) Uani 1 1 d U . .
O2 O 0.3543(2) 0.32015(10) 0.31845(18) 0.0287(8) Uani 1 1 d U . .
O3 O 0.5475(2) 0.16329(10) 0.37827(17) 0.0192(7) Uani 1 1 d U . .
O7 O 0.1654(2) 0.26659(13) 0.0226(2) 0.0410(9) Uani 1 1 d U . .
C1 C 0.4078(3) 0.32902(15) 0.3892(3) 0.0196(10) Uani 1 1 d U . .
C2 C 0.4104(3) 0.37615(15) 0.4214(3) 0.0231(11) Uani 1 1 d U . .
C3 C 0.4676(3) 0.38482(15) 0.4964(3) 0.0241(11) Uani 1 1 d U . .
H3 H 0.4671 0.4161 0.5171 0.029 Uiso 1 1 calc R . .
C4 C 0.5273(3) 0.35071(15) 0.5455(3) 0.0199(11) Uani 1 1 d U . .
C5 C 0.5261(3) 0.30581(15) 0.5148(3) 0.0196(11) Uani 1 1 d U . .
H5 H 0.5664 0.2821 0.5455 0.024 Uiso 1 1 calc R . .
C6 C 0.4664(3) 0.29363(15) 0.4388(3) 0.0190(10) Uani 1 1 d U . .
C7 C 0.4630(3) 0.24271(15) 0.4223(3) 0.0203(11) Uani 1 1 d U . .
H7 H 0.5089 0.2234 0.4578 0.024 Uiso 1 1 calc R . .
N2 N 0.4032(2) 0.22030(12) 0.3637(2) 0.0193(9) Uani 1 1 d U . .
C8 C 0.3999(3) 0.16861(15) 0.3632(2) 0.0188(10) Uani 1 1 d U . .
C9 C 0.3202(3) 0.14741(15) 0.3516(3) 0.0222(11) Uani 1 1 d U . .
H9 H 0.2711 0.1675 0.3448 0.027 Uiso 1 1 calc R . .
C10 C 0.3091(3) 0.09764(16) 0.3493(3) 0.0225(11) Uani 1 1 d U B .
C11 C 0.3829(3) 0.06982(15) 0.3578(3) 0.0237(11) Uani 1 1 d U . .
H11 H 0.3776 0.0357 0.3576 0.028 Uiso 1 1 calc R . .
C12 C 0.4636(3) 0.08942(14) 0.3666(2) 0.0182(10) Uani 1 1 d U . .
C13 C 0.4718(3) 0.13925(15) 0.3701(2) 0.0184(10) Uani 1 1 d U . .
C14 C 0.6203(3) 0.13624(15) 0.3839(3) 0.0182(10) Uani 1 1 d U . .
C15 C 0.6216(3) 0.08645(15) 0.3818(3) 0.0201(10) Uani 1 1 d U . .
C16 C 0.6992(3) 0.06377(16) 0.3882(3) 0.0238(11) Uani 1 1 d U . .
H16 H 0.7001 0.0295 0.3853 0.029 Uiso 1 1 calc R . .
C17 C 0.7755(3) 0.08918(16) 0.3987(3) 0.0284(12) Uani 1 1 d U A .
C18 C 0.7715(3) 0.13936(16) 0.4008(3) 0.0268(12) Uani 1 1 d U . .
H18 H 0.8230 0.1577 0.4087 0.032 Uiso 1 1 calc R . .
C19 C 0.6945(3) 0.16289(15) 0.3917(3) 0.0206(11) Uani 1 1 d U . .
N1 N 0.6939(3) 0.21439(12) 0.3936(2) 0.0198(9) Uani 1 1 d U . .
C20 C 0.6780(3) 0.32356(15) 0.3772(3) 0.0203(11) Uani 1 1 d U . .
C21 C 0.6305(3) 0.28838(15) 0.3210(3) 0.0204(11) Uani 1 1 d U . .
C22 C 0.5742(3) 0.30184(16) 0.2448(3) 0.0237(11) Uani 1 1 d U . .
H22 H 0.5426 0.2773 0.2092 0.028 Uiso 1 1 calc R . .
C23 C 0.5631(3) 0.34878(15) 0.2201(3) 0.0205(11) Uani 1 1 d U . .
C24 C 0.6110(3) 0.38325(16) 0.2765(3) 0.0222(11) Uani 1 1 d U . .
H24 H 0.6041 0.4162 0.2613 0.027 Uiso 1 1 calc R . .
C25 C 0.6661(3) 0.37306(14) 0.3509(3) 0.0203(11) Uani 1 1 d U . .
C26 C 0.7170(3) 0.41321(15) 0.4091(3) 0.0297(12) Uani 1 1 d U . .
C27 C 0.8163(3) 0.40449(18) 0.4363(3) 0.0438(15) Uani 1 1 d U . .
H27A H 0.8324 0.3747 0.4669 0.066 Uiso 1 1 calc R . .
H27B H 0.8486 0.4317 0.4684 0.066 Uiso 1 1 calc R . .
H27C H 0.8316 0.4015 0.3908 0.066 Uiso 1 1 calc R . .
C28 C 0.6971(4) 0.46356(17) 0.3705(3) 0.0461(16) Uani 1 1 d U . .
H28A H 0.7144 0.4642 0.3260 0.069 Uiso 1 1 calc R . .
H28B H 0.7305 0.4881 0.4085 0.069 Uiso 1 1 calc R . .
H28C H 0.6338 0.4703 0.3526 0.069 Uiso 1 1 calc R . .
C29 C 0.6900(4) 0.41440(17) 0.4779(3) 0.0369(14) Uani 1 1 d U . .
H29A H 0.6267 0.4211 0.4595 0.055 Uiso 1 1 calc R . .
H29B H 0.7231 0.4398 0.5142 0.055 Uiso 1 1 calc R . .
H29C H 0.7029 0.3831 0.5045 0.055 Uiso 1 1 calc R . .
C30 C 0.5034(3) 0.36431(15) 0.1370(3) 0.0237(11) Uani 1 1 d U . .
C31 C 0.4692(4) 0.32066(18) 0.0837(3) 0.0476(16) Uani 1 1 d U . .
H31A H 0.4351 0.3317 0.0304 0.071 Uiso 1 1 calc R . .
H31B H 0.4314 0.3012 0.1018 0.071 Uiso 1 1 calc R . .
H31C H 0.5192 0.3011 0.0848 0.071 Uiso 1 1 calc R . .
C32 C 0.5536(4) 0.3955(2) 0.1025(3) 0.0432(15) Uani 1 1 d U . .
H32A H 0.5785 0.4233 0.1365 0.065 Uiso 1 1 calc R . .
H32B H 0.5137 0.4068 0.0509 0.065 Uiso 1 1 calc R . .
H32C H 0.6015 0.3766 0.0976 0.065 Uiso 1 1 calc R . .
C33 C 0.4250(3) 0.39170(18) 0.1396(3) 0.0378(14) Uani 1 1 d U . .
H33A H 0.4458 0.4203 0.1728 0.057 Uiso 1 1 calc R . .
H33B H 0.3920 0.3708 0.1608 0.057 Uiso 1 1 calc R . .
H33C H 0.3865 0.4018 0.0868 0.057 Uiso 1 1 calc R . .
C34 C 0.6398(3) 0.23739(15) 0.3339(3) 0.0230(11) Uani 1 1 d U . .
H34 H 0.6008 0.2179 0.2929 0.028 Uiso 1 1 calc R . .
C35 C 0.8610(4) 0.06304(18) 0.4051(4) 0.0467(15) Uani 1 1 d U . .
C37 C 0.5402(3) 0.05632(15) 0.3713(3) 0.0215(11) Uani 1 1 d U . .
C38 C 0.5123(3) 0.02735(15) 0.2948(3) 0.0249(12) Uani 1 1 d U . .
H38A H 0.4965 0.0497 0.2507 0.037 Uiso 1 1 calc R . .
H38B H 0.4612 0.0071 0.2888 0.037 Uiso 1 1 calc R . .
H38C H 0.5613 0.0068 0.2963 0.037 Uiso 1 1 calc R . .
C39 C 0.5628(3) 0.02179(15) 0.4401(3) 0.0242(12) Uani 1 1 d U . .
H39A H 0.6099 -0.0001 0.4412 0.036 Uiso 1 1 calc R . .
H39B H 0.5103 0.0029 0.4346 0.036 Uiso 1 1 calc R . .
H39C H 0.5825 0.0403 0.4887 0.036 Uiso 1 1 calc R . .
C40 C 0.2208(3) 0.07454(16) 0.3387(3) 0.0294(12) Uani 1 1 d U . .
C42 C 0.5831(3) 0.36304(16) 0.6308(3) 0.0241(11) Uani 1 1 d U . .
C43 C 0.6588(3) 0.32692(19) 0.6677(3) 0.0398(14) Uani 1 1 d U . .
H43A H 0.6345 0.2944 0.6656 0.060 Uiso 1 1 calc R . .
H43B H 0.6929 0.3359 0.7221 0.060 Uiso 1 1 calc R . .
H43C H 0.6973 0.3274 0.6390 0.060 Uiso 1 1 calc R . .
C44 C 0.6221(4) 0.41444(19) 0.6416(3) 0.0535(18) Uani 1 1 d U . .
H44A H 0.6629 0.4169 0.6152 0.080 Uiso 1 1 calc R . .
H44B H 0.6538 0.4211 0.6972 0.080 Uiso 1 1 calc R . .
H44C H 0.5742 0.4379 0.6191 0.080 Uiso 1 1 calc R . .
C45 C 0.5212(3) 0.35944(18) 0.6743(3) 0.0342(13) Uani 1 1 d U . .
H45A H 0.4726 0.3825 0.6518 0.051 Uiso 1 1 calc R . .
H45B H 0.5542 0.3669 0.7295 0.051 Uiso 1 1 calc R . .
H45C H 0.4974 0.3266 0.6692 0.051 Uiso 1 1 calc R . .
C46 C 0.3477(4) 0.41609(17) 0.3732(3) 0.0361(13) Uani 1 1 d U . .
C47 C 0.3595(4) 0.46270(17) 0.4204(3) 0.0539(18) Uani 1 1 d U . .
H47A H 0.3174 0.4870 0.3889 0.081 Uiso 1 1 calc R . .
H47B H 0.4198 0.4748 0.4350 0.081 Uiso 1 1 calc R . .
H47C H 0.3490 0.4561 0.4676 0.081 Uiso 1 1 calc R . .
C48 C 0.3709(5) 0.4276(2) 0.3020(3) 0.0614(19) Uani 1 1 d U . .
H48A H 0.3617 0.3987 0.2694 0.092 Uiso 1 1 calc R . .
H48B H 0.4328 0.4376 0.3203 0.092 Uiso 1 1 calc R . .
H48C H 0.3329 0.4538 0.2714 0.092 Uiso 1 1 calc R . .
C49 C 0.2534(4) 0.39975(19) 0.3464(3) 0.0505(16) Uani 1 1 d U . .
H49A H 0.2447 0.3707 0.3141 0.076 Uiso 1 1 calc R . .
H49B H 0.2142 0.4255 0.3157 0.076 Uiso 1 1 calc R . .
H49C H 0.2398 0.3924 0.3918 0.076 Uiso 1 1 calc R . .
C50 C 0.8177(6) 0.1120(2) 0.6864(5) 0.097(3) Uani 1 1 d U . .
H50A H 0.8389 0.0864 0.7264 0.117 Uiso 1 1 calc R . .
H50B H 0.7694 0.1298 0.6937 0.117 Uiso 1 1 calc R . .
O4 O 0.8966(3) 0.14814(16) 0.6942(3) 0.0752(14) Uani 1 1 d U . .
Li1 Li 0.8689(6) 0.2134(3) 0.6552(5) 0.0340(19) Uani 1 1 d U . .
O5 O 0.9141(2) 0.26390(13) 0.7331(2) 0.0385(9) Uani 1 1 d U . .
C51 C 0.9632(4) 0.3034(2) 0.7221(4) 0.0480(15) Uani 1 1 d U . .
H51A H 1.0009 0.2918 0.6955 0.058 Uiso 1 1 calc R . .
H51B H 1.0023 0.3164 0.7736 0.058 Uiso 1 1 calc R . .
C52 C 0.9045(4) 0.3433(2) 0.6746(4) 0.0574(18) Uani 1 1 d U . .
H52A H 0.8669 0.3308 0.6230 0.086 Uiso 1 1 calc R . .
H52B H 0.9409 0.3698 0.6689 0.086 Uiso 1 1 calc R . .
H52C H 0.8675 0.3552 0.7010 0.086 Uiso 1 1 calc R . .
C53 C 0.8389(4) 0.2272(2) 0.8056(4) 0.0602(18) Uani 1 1 d U . .
H53A H 0.7803 0.2268 0.7632 0.090 Uiso 1 1 calc R . .
H53B H 0.8329 0.2287 0.8557 0.090 Uiso 1 1 calc R . .
H53C H 0.8710 0.1978 0.8035 0.090 Uiso 1 1 calc R . .
C54 C 0.8884(4) 0.2700(2) 0.7973(3) 0.0500(16) Uani 1 1 d U . .
H54A H 0.8510 0.2992 0.7889 0.060 Uiso 1 1 calc R . .
H54B H 0.9415 0.2747 0.8458 0.060 Uiso 1 1 calc R . .
C55 C 1.0356(5) 0.1584(3) 0.7342(6) 0.101(3) Uani 1 1 d U . .
H55A H 1.0091 0.1889 0.7093 0.152 Uiso 1 1 calc R . .
H55B H 1.0796 0.1479 0.7143 0.152 Uiso 1 1 calc R . .
H55C H 1.0642 0.1631 0.7907 0.152 Uiso 1 1 calc R . .
C56 C 0.2852(4) 0.1092(3) 0.1148(6) 0.106(4) Uani 1 1 d U . .
H56A H 0.3162 0.1334 0.0966 0.160 Uiso 1 1 calc R . .
H56B H 0.3042 0.0768 0.1071 0.160 Uiso 1 1 calc R . .
H56C H 0.2991 0.1144 0.1703 0.160 Uiso 1 1 calc R . .
C57 C 0.1913(6) 0.1139(3) 0.0713(5) 0.109(3) Uani 1 1 d U . .
H57A H 0.1771 0.1068 0.0157 0.131 Uiso 1 1 calc R . .
H57B H 0.1602 0.0900 0.0907 0.131 Uiso 1 1 calc R . .
O6 O 0.1631(3) 0.15784(14) 0.0777(3) 0.0704(14) Uani 1 1 d U . .
Li2 Li 0.2105(6) 0.2207(3) 0.1094(5) 0.0356(19) Uani 1 1 d U . .
C58 C 0.1182(4) 0.3085(2) 0.0312(4) 0.0552(17) Uani 1 1 d U . .
H58A H 0.0774 0.2986 0.0557 0.066 Uiso 1 1 calc R . .
H58B H 0.0822 0.3215 -0.0211 0.066 Uiso 1 1 calc R . .
C59 C 0.1779(4) 0.3483(2) 0.0799(4) 0.068(2) Uani 1 1 d U . .
H59A H 0.2134 0.3358 0.1320 0.102 Uiso 1 1 calc R . .
H59B H 0.1419 0.3754 0.0841 0.102 Uiso 1 1 calc R . .
H59C H 0.2170 0.3592 0.0549 0.102 Uiso 1 1 calc R . .
C60 C 0.0597(5) 0.1603(3) 0.0447(4) 0.080(2) Uani 1 1 d U . .
H60A H 0.0369 0.1309 0.0605 0.096 Uiso 1 1 calc R . .
H60B H 0.0417 0.1885 0.0675 0.096 Uiso 1 1 calc R . .
C61 C 0.2053(4) 0.2713(3) -0.0333(4) 0.068(2) Uani 1 1 d U . .
H61A H 0.2514 0.2966 -0.0154 0.082 Uiso 1 1 calc R . .
H61B H 0.1599 0.2818 -0.0839 0.082 Uiso 1 1 calc R . .
C62 C 0.2455(5) 0.2254(3) -0.0446(4) 0.071(2) Uani 1 1 d U . .
H62A H 0.2938 0.2163 0.0043 0.106 Uiso 1 1 calc R . .
H62B H 0.2684 0.2298 -0.0852 0.106 Uiso 1 1 calc R . .
H62C H 0.2006 0.1999 -0.0603 0.106 Uiso 1 1 calc R . .
C63 C 0.0226(6) 0.1641(3) -0.0362(5) 0.119(3) Uani 1 1 d U . .
H63A H 0.0418 0.1944 -0.0519 0.178 Uiso 1 1 calc R . .
H63B H -0.0418 0.1639 -0.0547 0.178 Uiso 1 1 calc R . .
H63C H 0.0418 0.1368 -0.0590 0.178 Uiso 1 1 calc R . .
C67 C 0.7851(7) 0.0902(3) 0.6054(6) 0.128(3) Uani 1 1 d U . .
H67A H 0.7689 0.1161 0.5665 0.192 Uiso 1 1 calc R . .
H67B H 0.7335 0.0699 0.5970 0.192 Uiso 1 1 calc R . .
H67C H 0.8320 0.0705 0.6005 0.192 Uiso 1 1 calc R . .
C66 C 0.9685(7) 0.1224(4) 0.7172(7) 0.150(4) Uani 1 1 d U . .
H66A H 0.9687 0.1003 0.6755 0.180 Uiso 1 1 calc R . .
H66B H 0.9758 0.1032 0.7641 0.180 Uiso 1 1 calc R . .
C68 C 0.0267(5) 0.0108(2) 0.9825(5) 0.075(2) Uani 1 1 d U . .
H68A H 0.0889 0.0014 1.0122 0.090 Uiso 1 1 calc R . .
H68B H 0.0228 0.0464 0.9855 0.090 Uiso 1 1 calc R . .
C69 C 0.0013(7) -0.0030(3) 0.9032(6) 0.119(3) Uani 1 1 d U . .
H69A H -0.0570 0.0114 0.8722 0.143 Uiso 1 1 calc R . .
H69B H -0.0056 -0.0386 0.8994 0.143 Uiso 1 1 calc R . .
C70 C 0.9369(6) 0.0803(4) 0.4799(7) 0.098(4) Uani 0.70 1 d PU A 1
H70A H 0.9929 0.0677 0.4813 0.147 Uiso 0.70 1 calc PR A 1
H70B H 0.9272 0.0686 0.5255 0.147 Uiso 0.70 1 calc PR A 1
H70C H 0.9387 0.1157 0.4807 0.147 Uiso 0.70 1 calc PR A 1
C64 C 0.8536(6) 0.0090(3) 0.4002(7) 0.070(3) Uani 0.70 1 d PU A 1
H64A H 0.9071 -0.0046 0.3972 0.105 Uiso 0.70 1 calc PR A 1
H64B H 0.8022 -0.0002 0.3536 0.105 Uiso 0.70 1 calc PR A 1
H64C H 0.8468 -0.0035 0.4466 0.105 Uiso 0.70 1 calc PR A 1
C36 C 0.8833(7) 0.0785(4) 0.3348(7) 0.093(4) Uani 0.70 1 d PU A 1
H36A H 0.8906 0.1137 0.3353 0.139 Uiso 0.70 1 calc PR A 1
H36B H 0.8352 0.0688 0.2861 0.139 Uiso 0.70 1 calc PR A 1
H36C H 0.9382 0.0628 0.3386 0.139 Uiso 0.70 1 calc PR A 1
C80 C 0.8816(18) 0.0264(10) 0.4719(16) 0.076(7) Uiso 0.30 1 d PU A 2
C81 C 0.8414(16) 0.0346(9) 0.3251(15) 0.068(7) Uiso 0.30 1 d PU A 2
C82 C 0.9372(14) 0.0959(7) 0.4187(13) 0.042(5) Uiso 0.30 1 d PU A 2
C65 C 0.2269(6) 0.0557(4) 0.4152(6) 0.048(3) Uani 0.60 1 d PU B 3
H65A H 0.1700 0.0420 0.4096 0.072 Uiso 0.60 1 calc PR B 3
H65B H 0.2423 0.0822 0.4532 0.072 Uiso 0.60 1 calc PR B 3
H65C H 0.2725 0.0307 0.4334 0.072 Uiso 0.60 1 calc PR B 3
C71 C 0.1419(6) 0.1091(4) 0.3068(8) 0.059(3) Uani 0.60 1 d PU B 3
H71A H 0.0871 0.0904 0.2861 0.089 Uiso 0.60 1 calc PR B 3
H71B H 0.1468 0.1288 0.2651 0.089 Uiso 0.60 1 calc PR B 3
H71C H 0.1414 0.1302 0.3488 0.089 Uiso 0.60 1 calc PR B 3
C41 C 0.2023(6) 0.0311(3) 0.2813(7) 0.046(3) Uani 0.60 1 d PU B 3
H41A H 0.2501 0.0074 0.3022 0.069 Uiso 0.60 1 calc PR B 3
H41B H 0.1990 0.0426 0.2306 0.069 Uiso 0.60 1 calc PR B 3
H41C H 0.1463 0.0159 0.2750 0.069 Uiso 0.60 1 calc PR B 3
C84 C 0.2191(13) 0.0207(6) 0.3330(11) 0.058(5) Uiso 0.40 1 d PU B 4
C83 C 0.2035(13) 0.0845(7) 0.4138(11) 0.063(6) Uiso 0.40 1 d PU B 4
C85 C 0.1486(13) 0.0976(7) 0.2671(11) 0.057(6) Uiso 0.40 1 d PU B 4
C72 C 0.0699(11) 0.0129(6) 0.8651(9) 0.268(9) Uani 1 1 d U . .
H72A H 0.0667 0.0479 0.8569 0.401 Uiso 1 1 calc R . .
H72B H 0.0547 -0.0035 0.8150 0.401 Uiso 1 1 calc R . .
H72C H 0.1300 0.0039 0.9002 0.401 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 O2 1.902(3) . ?
Zn1 N2 1.989(4) . ?
Zn1 Cl2 2.2615(13) . ?
Zn1 Cl1 2.2706(14) . ?
Zn2 O1 1.899(3) . ?
Zn2 N1 1.989(4) . ?
Zn2 Cl4 2.2681(14) . ?
Zn2 Cl3 2.2685(13) . ?
Cl1 Li2 2.422(9) . ?
Cl3 Li1 2.363(9) . ?
Cl4 Li1 2.411(8) . ?
Cl2 Li2 2.331(9) . ?
O1 C20 1.305(5) . ?
O2 C1 1.290(5) . ?
O3 C13 1.368(5) . ?
O3 C14 1.384(5) . ?
O7 C58 1.441(7) . ?
O7 C61 1.443(7) . ?
O7 Li2 1.960(9) . ?
C1 C2 1.431(6) . ?
C1 C6 1.431(6) . ?
C2 C3 1.368(6) . ?
C2 C46 1.539(6) . ?
C3 C4 1.411(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.366(6) . ?
C4 C42 1.532(6) . ?
C5 C6 1.413(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.439(6) . ?
C7 N2 1.305(5) . ?
C7 H7 0.9500 . ?
N2 C8 1.432(5) . ?
C8 C9 1.376(6) . ?
C8 C13 1.402(6) . ?
C9 C10 1.389(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.396(6) . ?
C10 C40 1.531(7) . ?
C11 C12 1.385(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(6) . ?
C12 C37 1.536(6) . ?
C14 C15 1.380(6) . ?
C14 C19 1.386(6) . ?
C15 C16 1.389(6) . ?
C15 C37 1.526(6) . ?
C16 C17 1.386(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(6) . ?
C17 C35 1.547(7) . ?
C18 C19 1.377(6) . ?
C18 H18 0.9500 . ?
C19 N1 1.426(5) . ?
N1 C34 1.290(6) . ?
C20 C21 1.420(6) . ?
C20 C25 1.443(6) . ?
C21 C22 1.409(6) . ?
C21 C34 1.430(6) . ?
C22 C23 1.367(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.410(6) . ?
C23 C30 1.537(6) . ?
C24 C25 1.356(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.551(6) . ?
C26 C29 1.516(7) . ?
C26 C27 1.532(7) . ?
C26 C28 1.544(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.506(7) . ?
C30 C33 1.516(7) . ?
C30 C31 1.525(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 0.9500 . ?
C35 C82 1.49(2) . ?
C35 C64 1.501(9) . ?
C35 C70 1.539(11) . ?
C35 C80 1.54(3) . ?
C35 C36 1.558(11) . ?
C35 C81 1.61(2) . ?
C37 C39 1.526(6) . ?
C37 C38 1.542(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C65 1.486(11) . ?
C40 C84 1.495(18) . ?
C40 C71 1.534(10) . ?
C40 C85 1.54(2) . ?
C40 C41 1.560(9) . ?
C40 C83 1.56(2) . ?
C42 C43 1.535(7) . ?
C42 C45 1.536(7) . ?
C42 C44 1.542(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C49 1.504(8) . ?
C46 C47 1.532(7) . ?
C46 C48 1.555(8) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C67 1.518(11) . ?
C50 O4 1.603(9) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
O4 C66 1.303(10) . ?
O4 Li1 1.933(9) . ?
Li1 O5 1.943(9) . ?
O5 C51 1.424(6) . ?
O5 C54 1.430(6) . ?
C51 C52 1.505(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.481(8) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C66 1.430(12) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.444(10) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 O6 1.325(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
O6 C60 1.570(8) . ?
O6 Li2 1.905(9) . ?
C58 C59 1.517(8) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C63 1.393(10) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.487(9) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C68 C68 1.418(14) 3_557 ?
C68 C69 1.424(11) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C72 1.618(17) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 N2 96.83(14) . . ?
O2 Zn1 Cl2 121.33(11) . . ?
N2 Zn1 Cl2 106.39(11) . . ?
O2 Zn1 Cl1 113.30(11) . . ?
N2 Zn1 Cl1 119.17(11) . . ?
Cl2 Zn1 Cl1 100.87(5) . . ?
O1 Zn2 N1 96.46(13) . . ?
O1 Zn2 Cl4 115.11(10) . . ?
N1 Zn2 Cl4 115.32(12) . . ?
O1 Zn2 Cl3 122.70(10) . . ?
N1 Zn2 Cl3 106.62(11) . . ?
Cl4 Zn2 Cl3 101.09(5) . . ?
Zn1 Cl1 Li2 81.1(2) . . ?
Zn2 Cl3 Li1 82.2(2) . . ?
Zn2 Cl4 Li1 81.2(2) . . ?
Zn1 Cl2 Li2 83.3(2) . . ?
C20 O1 Zn2 126.2(3) . . ?
C1 O2 Zn1 126.0(3) . . ?
C13 O3 C14 118.1(3) . . ?
C58 O7 C61 115.3(4) . . ?
C58 O7 Li2 118.4(4) . . ?
C61 O7 Li2 121.7(4) . . ?
O2 C1 C2 120.0(4) . . ?
O2 C1 C6 123.2(4) . . ?
C2 C1 C6 116.9(4) . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 C46 120.4(4) . . ?
C1 C2 C46 120.5(4) . . ?
C2 C3 C4 124.8(4) . . ?
C2 C3 H3 117.6 . . ?
C4 C3 H3 117.6 . . ?
C5 C4 C3 116.5(4) . . ?
C5 C4 C42 122.9(4) . . ?
C3 C4 C42 120.4(4) . . ?
C4 C5 C6 121.9(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 120.8(4) . . ?
C5 C6 C7 113.7(4) . . ?
C1 C6 C7 125.0(4) . . ?
N2 C7 C6 126.7(4) . . ?
N2 C7 H7 116.6 . . ?
C6 C7 H7 116.6 . . ?
C7 N2 C8 119.7(4) . . ?
C7 N2 Zn1 119.5(3) . . ?
C8 N2 Zn1 120.6(3) . . ?
C9 C8 C13 119.2(4) . . ?
C9 C8 N2 117.3(4) . . ?
C13 C8 N2 123.4(4) . . ?
C8 C9 C10 122.3(4) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C9 C10 C11 116.5(4) . . ?
C9 C10 C40 121.7(4) . . ?
C11 C10 C40 121.8(4) . . ?
C12 C11 C10 123.4(4) . . ?
C12 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
C11 C12 C13 117.9(4) . . ?
C11 C12 C37 120.2(4) . . ?
C13 C12 C37 121.9(4) . . ?
O3 C13 C12 124.0(4) . . ?
O3 C13 C8 115.4(4) . . ?
C12 C13 C8 120.6(4) . . ?
C15 C14 O3 124.1(4) . . ?
C15 C14 C19 120.8(4) . . ?
O3 C14 C19 115.0(4) . . ?
C14 C15 C16 118.2(4) . . ?
C14 C15 C37 121.9(4) . . ?
C16 C15 C37 119.9(4) . . ?
C17 C16 C15 122.5(4) . . ?
C17 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C16 C17 C18 117.4(4) . . ?
C16 C17 C35 121.5(4) . . ?
C18 C17 C35 121.1(4) . . ?
C19 C18 C17 121.4(4) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C14 119.6(4) . . ?
C18 C19 N1 119.0(4) . . ?
C14 C19 N1 121.4(4) . . ?
C34 N1 C19 118.8(4) . . ?
C34 N1 Zn2 119.5(3) . . ?
C19 N1 Zn2 121.0(3) . . ?
O1 C20 C21 123.7(4) . . ?
O1 C20 C25 120.3(4) . . ?
C21 C20 C25 116.0(4) . . ?
C22 C21 C20 121.1(4) . . ?
C22 C21 C34 114.5(4) . . ?
C20 C21 C34 124.2(4) . . ?
C23 C22 C21 122.6(4) . . ?
C23 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
C22 C23 C24 115.5(4) . . ?
C22 C23 C30 123.6(4) . . ?
C24 C23 C30 120.9(4) . . ?
C25 C24 C23 125.2(4) . . ?
C25 C24 H24 117.4 . . ?
C23 C24 H24 117.4 . . ?
C24 C25 C20 119.5(4) . . ?
C24 C25 C26 121.9(4) . . ?
C20 C25 C26 118.6(4) . . ?
C29 C26 C27 110.8(4) . . ?
C29 C26 C28 107.3(4) . . ?
C27 C26 C28 107.4(4) . . ?
C29 C26 C25 110.7(4) . . ?
C27 C26 C25 109.3(4) . . ?
C28 C26 C25 111.3(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C30 C33 110.3(4) . . ?
C32 C30 C31 107.4(4) . . ?
C33 C30 C31 108.5(5) . . ?
C32 C30 C23 110.5(4) . . ?
C33 C30 C23 108.9(4) . . ?
C31 C30 C23 111.3(4) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N1 C34 C21 128.6(4) . . ?
N1 C34 H34 115.7 . . ?
C21 C34 H34 115.7 . . ?
C82 C35 C64 131.5(9) . . ?
C82 C35 C70 47.7(8) . . ?
C64 C35 C70 112.5(7) . . ?
C82 C35 C80 111.4(14) . . ?
C64 C35 C80 51.6(10) . . ?
C70 C35 C80 68.2(11) . . ?
C82 C35 C17 114.1(9) . . ?
C64 C35 C17 114.3(5) . . ?
C70 C35 C17 108.3(6) . . ?
C80 C35 C17 105.9(11) . . ?
C82 C35 C36 60.8(9) . . ?
C64 C35 C36 105.3(7) . . ?
C70 C35 C36 107.6(8) . . ?
C80 C35 C36 144.6(11) . . ?
C17 C35 C36 108.5(5) . . ?
C82 C35 C81 107.8(13) . . ?
C64 C35 C81 58.1(10) . . ?
C70 C35 C81 142.3(10) . . ?
C80 C35 C81 109.2(14) . . ?
C17 C35 C81 108.3(10) . . ?
C36 C35 C81 51.6(10) . . ?
C39 C37 C15 108.9(4) . . ?
C39 C37 C12 110.1(4) . . ?
C15 C37 C12 110.1(3) . . ?
C39 C37 C38 109.8(4) . . ?
C15 C37 C38 109.3(4) . . ?
C12 C37 C38 108.6(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C65 C40 C84 73.2(9) . . ?
C65 C40 C71 108.6(7) . . ?
C84 C40 C71 127.3(9) . . ?
C65 C40 C10 108.7(5) . . ?
C84 C40 C10 114.6(8) . . ?
C71 C40 C10 114.1(5) . . ?
C65 C40 C85 135.9(9) . . ?
C84 C40 C85 111.5(11) . . ?
C71 C40 C85 32.3(7) . . ?
C10 C40 C85 108.1(9) . . ?
C65 C40 C41 108.1(7) . . ?
C84 C40 C41 35.7(7) . . ?
C71 C40 C41 108.0(7) . . ?
C10 C40 C41 109.2(5) . . ?
C85 C40 C41 81.2(8) . . ?
C65 C40 C83 33.5(7) . . ?
C84 C40 C83 103.6(10) . . ?
C71 C40 C83 79.2(9) . . ?
C10 C40 C83 108.1(8) . . ?
C85 C40 C83 110.9(10) . . ?
C41 C40 C83 134.3(9) . . ?
C4 C42 C43 111.8(4) . . ?
C4 C42 C45 106.5(4) . . ?
C43 C42 C45 108.2(4) . . ?
C4 C42 C44 112.9(4) . . ?
C43 C42 C44 108.6(4) . . ?
C45 C42 C44 108.7(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C49 C46 C47 109.0(5) . . ?
C49 C46 C2 110.3(4) . . ?
C47 C46 C2 111.4(4) . . ?
C49 C46 C48 110.4(5) . . ?
C47 C46 C48 107.5(4) . . ?
C2 C46 C48 108.3(4) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C67 C50 O4 107.1(7) . . ?
C67 C50 H50A 110.3 . . ?
O4 C50 H50A 110.3 . . ?
C67 C50 H50B 110.3 . . ?
O4 C50 H50B 110.3 . . ?
H50A C50 H50B 108.5 . . ?
C66 O4 C50 106.8(7) . . ?
C66 O4 Li1 133.3(7) . . ?
C50 O4 Li1 119.1(5) . . ?
O4 Li1 O5 115.3(5) . . ?
O4 Li1 Cl3 109.8(4) . . ?
O5 Li1 Cl3 111.8(4) . . ?
O4 Li1 Cl4 116.0(4) . . ?
O5 Li1 Cl4 107.8(4) . . ?
Cl3 Li1 Cl4 94.4(3) . . ?
C51 O5 C54 113.8(4) . . ?
C51 O5 Li1 121.1(4) . . ?
C54 O5 Li1 124.1(4) . . ?
O5 C51 C52 112.2(5) . . ?
O5 C51 H51A 109.2 . . ?
C52 C51 H51A 109.2 . . ?
O5 C51 H51B 109.2 . . ?
C52 C51 H51B 109.2 . . ?
H51A C51 H51B 107.9 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O5 C54 C53 110.5(5) . . ?
O5 C54 H54A 109.6 . . ?
C53 C54 H54A 109.6 . . ?
O5 C54 H54B 109.6 . . ?
C53 C54 H54B 109.6 . . ?
H54A C54 H54B 108.1 . . ?
C66 C55 H55A 109.5 . . ?
C66 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C66 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C57 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O6 C57 C56 111.6(7) . . ?
O6 C57 H57A 109.3 . . ?
C56 C57 H57A 109.3 . . ?
O6 C57 H57B 109.3 . . ?
C56 C57 H57B 109.3 . . ?
H57A C57 H57B 108.0 . . ?
C57 O6 C60 111.8(6) . . ?
C57 O6 Li2 138.8(6) . . ?
C60 O6 Li2 109.3(5) . . ?
O6 Li2 O7 111.1(4) . . ?
O6 Li2 Cl2 123.3(5) . . ?
O7 Li2 Cl2 106.0(4) . . ?
O6 Li2 Cl1 107.2(4) . . ?
O7 Li2 Cl1 113.9(4) . . ?
Cl2 Li2 Cl1 94.6(3) . . ?
O7 C58 C59 113.5(5) . . ?
O7 C58 H58A 108.9 . . ?
C59 C58 H58A 108.9 . . ?
O7 C58 H58B 108.9 . . ?
C59 C58 H58B 108.9 . . ?
H58A C58 H58B 107.7 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C63 C60 O6 111.9(7) . . ?
C63 C60 H60A 109.2 . . ?
O6 C60 H60A 109.2 . . ?
C63 C60 H60B 109.2 . . ?
O6 C60 H60B 109.2 . . ?
H60A C60 H60B 107.9 . . ?
O7 C61 C62 112.4(5) . . ?
O7 C61 H61A 109.1 . . ?
C62 C61 H61A 109.1 . . ?
O7 C61 H61B 109.1 . . ?
C62 C61 H61B 109.1 . . ?
H61A C61 H61B 107.9 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C50 C67 H67A 109.5 . . ?
C50 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C50 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O4 C66 C55 102.4(8) . . ?
O4 C66 H66A 111.3 . . ?
C55 C66 H66A 111.3 . . ?
O4 C66 H66B 111.3 . . ?
C55 C66 H66B 111.3 . . ?
H66A C66 H66B 109.2 . . ?
C68 C68 C69 112.6(8) 3_557 . ?
C68 C68 H68A 109.1 3_557 . ?
C69 C68 H68A 109.1 . . ?
C68 C68 H68B 109.1 3_557 . ?
C69 C68 H68B 109.1 . . ?
H68A C68 H68B 107.8 . . ?
C68 C69 C72 114.5(10) . . ?
C68 C69 H69A 108.6 . . ?
C72 C69 H69A 108.6 . . ?
C68 C69 H69B 108.6 . . ?
C72 C69 H69B 108.6 . . ?
H69A C69 H69B 107.6 . . ?
C35 C70 H70A 109.5 . . ?
C35 C70 H70B 109.5 . . ?
C35 C70 H70C 109.5 . . ?
C35 C64 H64A 109.5 . . ?
C35 C64 H64B 109.5 . . ?
C35 C64 H64C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
C40 C65 H65A 109.5 . . ?
C40 C65 H65B 109.5 . . ?
C40 C65 H65C 109.5 . . ?
C40 C71 H71A 109.5 . . ?
C40 C71 H71B 109.5 . . ?
C40 C71 H71C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 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
O2 Zn1 Cl1 Li2 129.8(2) . . . . ?
N2 Zn1 Cl1 Li2 -117.3(2) . . . . ?
Cl2 Zn1 Cl1 Li2 -1.4(2) . . . . ?
O1 Zn2 Cl3 Li1 -121.5(2) . . . . ?
N1 Zn2 Cl3 Li1 129.2(2) . . . . ?
Cl4 Zn2 Cl3 Li1 8.3(2) . . . . ?
O1 Zn2 Cl4 Li1 126.3(2) . . . . ?
N1 Zn2 Cl4 Li1 -122.7(2) . . . . ?
Cl3 Zn2 Cl4 Li1 -8.1(2) . . . . ?
O2 Zn1 Cl2 Li2 -124.6(2) . . . . ?
N2 Zn1 Cl2 Li2 126.5(2) . . . . ?
Cl1 Zn1 Cl2 Li2 1.5(2) . . . . ?
N1 Zn2 O1 C20 3.7(4) . . . . ?
Cl4 Zn2 O1 C20 125.6(3) . . . . ?
Cl3 Zn2 O1 C20 -110.8(3) . . . . ?
N2 Zn1 O2 C1 -1.5(4) . . . . ?
Cl2 Zn1 O2 C1 -115.4(4) . . . . ?
Cl1 Zn1 O2 C1 124.4(4) . . . . ?
Zn1 O2 C1 C2 -167.5(3) . . . . ?
Zn1 O2 C1 C6 12.6(6) . . . . ?
O2 C1 C2 C3 -179.9(4) . . . . ?
C6 C1 C2 C3 0.0(7) . . . . ?
O2 C1 C2 C46 1.9(7) . . . . ?
C6 C1 C2 C46 -178.2(4) . . . . ?
C1 C2 C3 C4 1.6(7) . . . . ?
C46 C2 C3 C4 179.8(5) . . . . ?
C2 C3 C4 C5 -0.7(7) . . . . ?
C2 C3 C4 C42 -174.9(5) . . . . ?
C3 C4 C5 C6 -1.7(7) . . . . ?
C42 C4 C5 C6 172.3(4) . . . . ?
C4 C5 C6 C1 3.3(7) . . . . ?
C4 C5 C6 C7 -168.5(4) . . . . ?
O2 C1 C6 C5 177.6(4) . . . . ?
C2 C1 C6 C5 -2.3(7) . . . . ?
O2 C1 C6 C7 -11.6(7) . . . . ?
C2 C1 C6 C7 168.5(4) . . . . ?
C5 C6 C7 N2 166.0(4) . . . . ?
C1 C6 C7 N2 -5.4(7) . . . . ?
C6 C7 N2 C8 -168.6(4) . . . . ?
C6 C7 N2 Zn1 17.1(6) . . . . ?
O2 Zn1 N2 C7 -12.6(4) . . . . ?
Cl2 Zn1 N2 C7 112.9(3) . . . . ?
Cl1 Zn1 N2 C7 -134.2(3) . . . . ?
O2 Zn1 N2 C8 173.1(3) . . . . ?
Cl2 Zn1 N2 C8 -61.4(3) . . . . ?
Cl1 Zn1 N2 C8 51.5(3) . . . . ?
C7 N2 C8 C9 127.2(5) . . . . ?
Zn1 N2 C8 C9 -58.5(5) . . . . ?
C7 N2 C8 C13 -56.0(6) . . . . ?
Zn1 N2 C8 C13 118.3(4) . . . . ?
C13 C8 C9 C10 2.5(7) . . . . ?
N2 C8 C9 C10 179.5(4) . . . . ?
C8 C9 C10 C11 -1.4(7) . . . . ?
C8 C9 C10 C40 178.2(4) . . . . ?
C9 C10 C11 C12 -1.3(7) . . . . ?
C40 C10 C11 C12 179.2(4) . . . . ?
C10 C11 C12 C13 2.6(7) . . . . ?
C10 C11 C12 C37 -176.8(4) . . . . ?
C14 O3 C13 C12 -0.4(6) . . . . ?
C14 O3 C13 C8 -178.8(4) . . . . ?
C11 C12 C13 O3 -179.7(4) . . . . ?
C37 C12 C13 O3 -0.4(7) . . . . ?
C11 C12 C13 C8 -1.4(6) . . . . ?
C37 C12 C13 C8 178.0(4) . . . . ?
C9 C8 C13 O3 177.4(4) . . . . ?
N2 C8 C13 O3 0.6(6) . . . . ?
C9 C8 C13 C12 -1.1(7) . . . . ?
N2 C8 C13 C12 -177.9(4) . . . . ?
C13 O3 C14 C15 -0.1(6) . . . . ?
C13 O3 C14 C19 179.7(4) . . . . ?
O3 C14 C15 C16 -179.9(4) . . . . ?
C19 C14 C15 C16 0.3(7) . . . . ?
O3 C14 C15 C37 1.3(7) . . . . ?
C19 C14 C15 C37 -178.5(4) . . . . ?
C14 C15 C16 C17 1.9(7) . . . . ?
C37 C15 C16 C17 -179.3(4) . . . . ?
C15 C16 C17 C18 -1.6(7) . . . . ?
C15 C16 C17 C35 -179.6(5) . . . . ?
C16 C17 C18 C19 -0.9(7) . . . . ?
C35 C17 C18 C19 177.1(5) . . . . ?
C17 C18 C19 C14 3.0(7) . . . . ?
C17 C18 C19 N1 -179.4(4) . . . . ?
C15 C14 C19 C18 -2.7(7) . . . . ?
O3 C14 C19 C18 177.5(4) . . . . ?
C15 C14 C19 N1 179.7(4) . . . . ?
O3 C14 C19 N1 -0.1(6) . . . . ?
C18 C19 N1 C34 121.2(5) . . . . ?
C14 C19 N1 C34 -61.2(6) . . . . ?
C18 C19 N1 Zn2 -68.3(5) . . . . ?
C14 C19 N1 Zn2 109.2(4) . . . . ?
O1 Zn2 N1 C34 -10.9(4) . . . . ?
Cl4 Zn2 N1 C34 -132.6(3) . . . . ?
Cl3 Zn2 N1 C34 116.1(3) . . . . ?
O1 Zn2 N1 C19 178.8(3) . . . . ?
Cl4 Zn2 N1 C19 57.0(4) . . . . ?
Cl3 Zn2 N1 C19 -54.3(3) . . . . ?
Zn2 O1 C20 C21 3.0(6) . . . . ?
Zn2 O1 C20 C25 -175.7(3) . . . . ?
O1 C20 C21 C22 -179.9(4) . . . . ?
C25 C20 C21 C22 -1.3(7) . . . . ?
O1 C20 C21 C34 -4.6(7) . . . . ?
C25 C20 C21 C34 174.1(4) . . . . ?
C20 C21 C22 C23 1.3(7) . . . . ?
C34 C21 C22 C23 -174.4(4) . . . . ?
C21 C22 C23 C24 -1.0(7) . . . . ?
C21 C22 C23 C30 178.9(4) . . . . ?
C22 C23 C24 C25 0.8(7) . . . . ?
C30 C23 C24 C25 -179.1(5) . . . . ?
C23 C24 C25 C20 -0.9(8) . . . . ?
C23 C24 C25 C26 179.5(4) . . . . ?
O1 C20 C25 C24 179.8(4) . . . . ?
C21 C20 C25 C24 1.0(7) . . . . ?
O1 C20 C25 C26 -0.6(7) . . . . ?
C21 C20 C25 C26 -179.3(4) . . . . ?
C24 C25 C26 C29 118.1(5) . . . . ?
C20 C25 C26 C29 -61.5(6) . . . . ?
C24 C25 C26 C27 -119.5(5) . . . . ?
C20 C25 C26 C27 60.9(6) . . . . ?
C24 C25 C26 C28 -1.1(7) . . . . ?
C20 C25 C26 C28 179.3(4) . . . . ?
C22 C23 C30 C32 -127.3(5) . . . . ?
C24 C23 C30 C32 52.6(6) . . . . ?
C22 C23 C30 C33 111.4(5) . . . . ?
C24 C23 C30 C33 -68.7(6) . . . . ?
C22 C23 C30 C31 -8.1(7) . . . . ?
C24 C23 C30 C31 171.8(5) . . . . ?
C19 N1 C34 C21 -176.6(4) . . . . ?
Zn2 N1 C34 C21 12.8(7) . . . . ?
C22 C21 C34 N1 170.9(5) . . . . ?
C20 C21 C34 N1 -4.7(8) . . . . ?
C16 C17 C35 C82 -178.3(10) . . . . ?
C18 C17 C35 C82 3.8(12) . . . . ?
C16 C17 C35 C64 -0.9(9) . . . . ?
C18 C17 C35 C64 -178.8(7) . . . . ?
C16 C17 C35 C70 -127.2(7) . . . . ?
C18 C17 C35 C70 54.8(8) . . . . ?
C16 C17 C35 C80 -55.4(13) . . . . ?
C18 C17 C35 C80 126.7(12) . . . . ?
C16 C17 C35 C36 116.2(7) . . . . ?
C18 C17 C35 C36 -61.7(8) . . . . ?
C16 C17 C35 C81 61.7(12) . . . . ?
C18 C17 C35 C81 -116.3(11) . . . . ?
C14 C15 C37 C39 -122.6(4) . . . . ?
C16 C15 C37 C39 58.6(5) . . . . ?
C14 C15 C37 C12 -1.8(6) . . . . ?
C16 C15 C37 C12 179.4(4) . . . . ?
C14 C15 C37 C38 117.4(5) . . . . ?
C16 C15 C37 C38 -61.4(5) . . . . ?
C11 C12 C37 C39 -59.2(5) . . . . ?
C13 C12 C37 C39 121.5(4) . . . . ?
C11 C12 C37 C15 -179.3(4) . . . . ?
C13 C12 C37 C15 1.4(6) . . . . ?
C11 C12 C37 C38 61.1(5) . . . . ?
C13 C12 C37 C38 -118.3(4) . . . . ?
C9 C10 C40 C65 -103.8(7) . . . . ?
C11 C10 C40 C65 75.8(7) . . . . ?
C9 C10 C40 C84 176.6(9) . . . . ?
C11 C10 C40 C84 -3.8(10) . . . . ?
C9 C10 C40 C71 17.5(9) . . . . ?
C11 C10 C40 C71 -162.9(7) . . . . ?
C9 C10 C40 C85 51.6(9) . . . . ?
C11 C10 C40 C85 -128.8(8) . . . . ?
C9 C10 C40 C41 138.4(6) . . . . ?
C11 C10 C40 C41 -42.0(8) . . . . ?
C9 C10 C40 C83 -68.4(9) . . . . ?
C11 C10 C40 C83 111.1(9) . . . . ?
C5 C4 C42 C43 20.4(6) . . . . ?
C3 C4 C42 C43 -165.8(4) . . . . ?
C5 C4 C42 C45 -97.5(5) . . . . ?
C3 C4 C42 C45 76.3(5) . . . . ?
C5 C4 C42 C44 143.3(5) . . . . ?
C3 C4 C42 C44 -42.9(6) . . . . ?
C3 C2 C46 C49 -121.6(5) . . . . ?
C1 C2 C46 C49 56.5(6) . . . . ?
C3 C2 C46 C47 -0.5(7) . . . . ?
C1 C2 C46 C47 177.7(5) . . . . ?
C3 C2 C46 C48 117.5(5) . . . . ?
C1 C2 C46 C48 -64.3(6) . . . . ?
C67 C50 O4 C66 -86.4(9) . . . . ?
C67 C50 O4 Li1 84.2(7) . . . . ?
C66 O4 Li1 O5 -74.6(10) . . . . ?
C50 O4 Li1 O5 117.7(6) . . . . ?
C66 O4 Li1 Cl3 158.0(8) . . . . ?
C50 O4 Li1 Cl3 -9.6(6) . . . . ?
C66 O4 Li1 Cl4 52.6(10) . . . . ?
C50 O4 Li1 Cl4 -115.1(5) . . . . ?
Zn2 Cl3 Li1 O4 -127.3(4) . . . . ?
Zn2 Cl3 Li1 O5 103.5(4) . . . . ?
Zn2 Cl3 Li1 Cl4 -7.67(19) . . . . ?
Zn2 Cl4 Li1 O4 122.2(5) . . . . ?
Zn2 Cl4 Li1 O5 -106.9(4) . . . . ?
Zn2 Cl4 Li1 Cl3 7.69(19) . . . . ?
O4 Li1 O5 C51 129.1(5) . . . . ?
Cl3 Li1 O5 C51 -104.6(5) . . . . ?
Cl4 Li1 O5 C51 -2.2(6) . . . . ?
O4 Li1 O5 C54 -63.0(7) . . . . ?
Cl3 Li1 O5 C54 63.3(6) . . . . ?
Cl4 Li1 O5 C54 165.7(4) . . . . ?
C54 O5 C51 C52 -84.6(6) . . . . ?
Li1 O5 C51 C52 84.5(6) . . . . ?
C51 O5 C54 C53 -179.1(5) . . . . ?
Li1 O5 C54 C53 12.2(7) . . . . ?
C56 C57 O6 C60 -168.7(7) . . . . ?
C56 C57 O6 Li2 16.3(13) . . . . ?
C57 O6 Li2 O7 117.4(9) . . . . ?
C60 O6 Li2 O7 -57.6(6) . . . . ?
C57 O6 Li2 Cl2 -9.9(11) . . . . ?
C60 O6 Li2 Cl2 175.1(5) . . . . ?
C57 O6 Li2 Cl1 -117.6(9) . . . . ?
C60 O6 Li2 Cl1 67.4(5) . . . . ?
C58 O7 Li2 O6 121.3(5) . . . . ?
C61 O7 Li2 O6 -84.0(6) . . . . ?
C58 O7 Li2 Cl2 -102.5(5) . . . . ?
C61 O7 Li2 Cl2 52.2(6) . . . . ?
C58 O7 Li2 Cl1 0.1(6) . . . . ?
C61 O7 Li2 Cl1 154.8(5) . . . . ?
Zn1 Cl2 Li2 O6 -115.4(5) . . . . ?
Zn1 Cl2 Li2 O7 115.2(4) . . . . ?
Zn1 Cl2 Li2 Cl1 -1.4(2) . . . . ?
Zn1 Cl1 Li2 O6 128.3(4) . . . . ?
Zn1 Cl1 Li2 O7 -108.4(4) . . . . ?
Zn1 Cl1 Li2 Cl2 1.4(2) . . . . ?
C61 O7 C58 C59 -77.7(7) . . . . ?
Li2 O7 C58 C59 78.5(6) . . . . ?
C57 O6 C60 C63 -80.2(9) . . . . ?
Li2 O6 C60 C63 96.3(7) . . . . ?
C58 O7 C61 C62 -174.6(5) . . . . ?
Li2 O7 C61 C62 30.0(8) . . . . ?
C50 O4 C66 C55 -171.1(8) . . . . ?
Li1 O4 C66 C55 20.1(14) . . . . ?
C68 C68 C69 C72 -169.8(9) 3_557 . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.13
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.793
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.104
####################################################################### 
# 
# 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_sg706_0m_new
_database_code_depnum_ccdc_archive 'CCDC 1554338'
_audit_update_record             
;
2017-06-14 deposited with the CCDC.
2017-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H90 N2 O4.50 Zn2'
_chemical_formula_weight         1078.11

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'
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'
H H 0.0000 0.0000 '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                   14.0422(16)
_cell_length_b                   14.7543(18)
_cell_length_c                   16.4069(19)
_cell_angle_alpha                94.571(6)
_cell_angle_beta                 107.133(5)
_cell_angle_gamma                106.102(5)
_cell_volume                     3072.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4385
_cell_measurement_theta_min      1.32
_cell_measurement_theta_max      23.25

_exptl_crystal_description       blocks
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1156
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9220
_exptl_absorpt_correction_T_max  0.9599
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            54207
_diffrn_reflns_av_R_equivalents  0.1040
_diffrn_reflns_av_sigmaI/netI    0.1436
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         23.25
_reflns_number_total             8419
_reflns_number_gt                4385
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0903P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8419
_refine_ls_number_parameters     651
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1316
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1705
_refine_ls_wR_factor_gt          0.1532
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_restrained_S_all      0.961
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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 0.62770(6) 0.17556(5) 0.28000(5) 0.0391(3) Uani 1 1 d . . .
Zn2 Zn 0.73892(6) 0.49697(5) 0.32269(5) 0.0341(3) Uani 1 1 d . A .
N1 N 0.6441(3) 0.5742(3) 0.2819(3) 0.0226(12) Uani 1 1 d . . .
C51 C 0.8011(4) 0.8064(4) 0.0217(4) 0.0240(15) Uani 1 1 d . . .
O4 O 0.7108(3) 0.2073(3) 0.2072(3) 0.0310(10) Uani 1 1 d . . .
C2 C 0.7048(5) 0.2615(4) 0.1486(4) 0.0284(16) Uani 1 1 d . . .
C3 C 0.7726(4) 0.2705(4) 0.0987(4) 0.0255(15) Uani 1 1 d . . .
C4 C 0.8552(5) 0.2183(4) 0.1159(4) 0.0295(16) Uani 1 1 d . . .
C5 C 0.9231(5) 0.2401(5) 0.0570(5) 0.0466(19) Uani 1 1 d . . .
H5A H 0.9610 0.3089 0.0687 0.070 Uiso 1 1 calc R . .
H5B H 0.8780 0.2208 -0.0038 0.070 Uiso 1 1 calc R . .
H5C H 0.9737 0.2044 0.0686 0.070 Uiso 1 1 calc R . .
C6 C 0.8006(5) 0.1091(4) 0.0970(4) 0.0381(17) Uani 1 1 d . . .
H6A H 0.8536 0.0764 0.1127 0.057 Uiso 1 1 calc R . .
H6B H 0.7600 0.0885 0.0351 0.057 Uiso 1 1 calc R . .
H6C H 0.7533 0.0930 0.1310 0.057 Uiso 1 1 calc R . .
C7 C 0.9285(5) 0.2490(4) 0.2099(4) 0.0412(18) Uani 1 1 d . . .
H7A H 0.9589 0.3190 0.2232 0.062 Uiso 1 1 calc R . .
H7B H 0.9850 0.2202 0.2181 0.062 Uiso 1 1 calc R . .
H7C H 0.8887 0.2276 0.2486 0.062 Uiso 1 1 calc R . .
C8 C 0.7612(4) 0.3251(4) 0.0344(4) 0.0274(15) Uani 1 1 d . . .
H8 H 0.8066 0.3299 0.0009 0.033 Uiso 1 1 calc R . .
C9 C 0.6864(4) 0.3746(4) 0.0149(4) 0.0236(14) Uani 1 1 d . . .
C10 C 0.6234(4) 0.3664(4) 0.0641(4) 0.0232(15) Uani 1 1 d . . .
H10 H 0.5736 0.4003 0.0540 0.028 Uiso 1 1 calc R . .
C11 C 0.6279(4) 0.3101(4) 0.1296(4) 0.0218(14) Uani 1 1 d . . .
C12 C 0.5485(4) 0.2995(4) 0.1687(4) 0.0268(15) Uani 1 1 d . . .
H12 H 0.5014 0.3349 0.1496 0.032 Uiso 1 1 calc R . .
N2 N 0.5311(4) 0.2478(3) 0.2274(3) 0.0239(12) Uani 1 1 d . . .
C13 C 0.4429(4) 0.2446(4) 0.2536(4) 0.0227(15) Uani 1 1 d . . .
C14 C 0.4273(4) 0.3279(4) 0.2849(4) 0.0198(14) Uani 1 1 d . . .
C15 C 0.3423(4) 0.3219(4) 0.3146(4) 0.0215(14) Uani 1 1 d . . .
C16 C 0.2757(5) 0.2309(4) 0.3100(4) 0.0262(15) Uani 1 1 d . . .
H16 H 0.2170 0.2260 0.3289 0.031 Uiso 1 1 calc R . .
C17 C 0.2897(5) 0.1479(4) 0.2800(4) 0.0285(16) Uani 1 1 d . . .
C18 C 0.2152(5) 0.0490(4) 0.2746(4) 0.0335(17) Uani 1 1 d . . .
C19 C 0.3761(5) 0.1576(4) 0.2524(4) 0.0270(15) Uani 1 1 d . . .
H19 H 0.3889 0.1015 0.2320 0.032 Uiso 1 1 calc R . .
C20 C 0.3257(4) 0.4112(4) 0.3538(4) 0.0229(14) Uani 1 1 d . . .
C21 C 0.2158(4) 0.4139(4) 0.3028(4) 0.0318(16) Uani 1 1 d . . .
H21A H 0.2097 0.4145 0.2418 0.048 Uiso 1 1 calc R . .
H21B H 0.2050 0.4717 0.3268 0.048 Uiso 1 1 calc R . .
H21C H 0.1625 0.3571 0.3072 0.048 Uiso 1 1 calc R . .
C22 C 0.3357(4) 0.4073(4) 0.4490(4) 0.0291(15) Uani 1 1 d . . .
H22A H 0.2840 0.3488 0.4526 0.044 Uiso 1 1 calc R . .
H22B H 0.3228 0.4634 0.4742 0.044 Uiso 1 1 calc R . .
H22C H 0.4066 0.4072 0.4811 0.044 Uiso 1 1 calc R . .
C23 C 0.4087(4) 0.5008(4) 0.3503(4) 0.0233(15) Uani 1 1 d . . .
C24 C 0.4078(4) 0.5919(4) 0.3811(3) 0.0214(14) Uani 1 1 d . . .
H24 H 0.3526 0.5959 0.4020 0.026 Uiso 1 1 calc R . .
C25 C 0.4816(5) 0.6747(4) 0.3825(4) 0.0238(15) Uani 1 1 d . . .
C26 C 0.4777(5) 0.7716(4) 0.4189(4) 0.0337(16) Uani 1 1 d . . .
C27 C 0.4824(6) 0.7710(5) 0.5146(4) 0.057(2) Uani 1 1 d . . .
H27A H 0.4860 0.8343 0.5409 0.085 Uiso 1 1 calc R . .
H27B H 0.5449 0.7552 0.5467 0.085 Uiso 1 1 calc R . .
H27C H 0.4193 0.7229 0.5165 0.085 Uiso 1 1 calc R . .
C28 C 0.5605(4) 0.6672(4) 0.3492(4) 0.0252(15) Uani 1 1 d . . .
H28 H 0.6133 0.7238 0.3494 0.030 Uiso 1 1 calc R . .
C61 C 0.5635(4) 0.5800(4) 0.3163(3) 0.0206(14) Uani 1 1 d . . .
O5 O 0.8358(3) 0.5567(3) 0.2672(2) 0.0294(10) Uani 1 1 d . . .
C30 C 0.8289(4) 0.6170(4) 0.2148(4) 0.0231(14) Uani 1 1 d . . .
C31 C 0.7398(4) 0.6518(4) 0.1894(4) 0.0228(14) Uani 1 1 d . . .
C32 C 0.7335(4) 0.7134(4) 0.1282(4) 0.0242(15) Uani 1 1 d . . .
H32 H 0.6735 0.7343 0.1117 0.029 Uiso 1 1 calc R . .
C33 C 0.8089(4) 0.7445(4) 0.0915(4) 0.0208(14) Uani 1 1 d . . .
C34 C 0.8989(4) 0.7134(4) 0.1211(4) 0.0231(14) Uani 1 1 d . . .
H34 H 0.9538 0.7356 0.0977 0.028 Uiso 1 1 calc R . .
C35 C 0.9121(4) 0.6544(4) 0.1802(4) 0.0243(15) Uani 1 1 d . . .
C36 C 1.0112(4) 0.6243(4) 0.2093(4) 0.0238(15) Uani 1 1 d . . .
C37 C 1.0931(4) 0.6735(4) 0.1689(4) 0.0347(17) Uani 1 1 d . . .
H37A H 1.1540 0.6508 0.1874 0.052 Uiso 1 1 calc R . .
H37B H 1.1153 0.7431 0.1877 0.052 Uiso 1 1 calc R . .
H37C H 1.0622 0.6582 0.1056 0.052 Uiso 1 1 calc R . .
C38 C 0.9852(5) 0.5172(4) 0.1839(4) 0.0336(17) Uani 1 1 d . . .
H38A H 0.9345 0.4838 0.2104 0.050 Uiso 1 1 calc R . .
H38B H 1.0494 0.4994 0.2042 0.050 Uiso 1 1 calc R . .
H38C H 0.9549 0.4990 0.1207 0.050 Uiso 1 1 calc R . .
C39 C 1.0648(5) 0.6544(4) 0.3087(4) 0.0358(17) Uani 1 1 d . . .
H39A H 1.0178 0.6201 0.3379 0.054 Uiso 1 1 calc R . .
H39B H 1.0800 0.7236 0.3250 0.054 Uiso 1 1 calc R . .
H39C H 1.1304 0.6386 0.3262 0.054 Uiso 1 1 calc R . .
C40 C 0.9002(4) 0.8932(4) 0.0462(4) 0.0307(16) Uani 1 1 d . . .
H40A H 0.9120 0.9285 0.1034 0.046 Uiso 1 1 calc R . .
H40B H 0.8915 0.9352 0.0031 0.046 Uiso 1 1 calc R . .
H40C H 0.9606 0.8715 0.0480 0.046 Uiso 1 1 calc R . .
C41 C 0.7076(4) 0.8430(4) 0.0084(4) 0.0315(16) Uani 1 1 d . . .
H41A H 0.6426 0.7886 -0.0110 0.047 Uiso 1 1 calc R . .
H41B H 0.7063 0.8843 -0.0356 0.047 Uiso 1 1 calc R . .
H41C H 0.7136 0.8798 0.0631 0.047 Uiso 1 1 calc R . .
C42 C 0.7883(5) 0.7485(4) -0.0649(4) 0.0310(16) Uani 1 1 d . . .
H42A H 0.8486 0.7252 -0.0583 0.046 Uiso 1 1 calc R . .
H42B H 0.7845 0.7894 -0.1091 0.046 Uiso 1 1 calc R . .
H42C H 0.7237 0.6938 -0.0825 0.046 Uiso 1 1 calc R . .
C43 C 0.6596(4) 0.6313(4) 0.2267(4) 0.0249(15) Uani 1 1 d . . .
H43 H 0.6093 0.6638 0.2093 0.030 Uiso 1 1 calc R . .
C44 C 0.7516(6) 0.4028(5) 0.3970(5) 0.050(2) Uani 1 1 d . . .
C45 C 0.4902(4) 0.4966(4) 0.3187(4) 0.0194(14) Uani 1 1 d . . .
O3 O 0.4987(3) 0.4129(3) 0.2859(2) 0.0220(9) Uani 1 1 d . . .
C46 C 0.6790(5) 0.4286(4) -0.0605(4) 0.0298(16) Uani 1 1 d . . .
C47 C 0.7870(4) 0.4974(4) -0.0522(4) 0.0311(16) Uani 1 1 d . . .
H47A H 0.8127 0.5451 0.0010 0.047 Uiso 1 1 calc R . .
H47B H 0.7810 0.5300 -0.1023 0.047 Uiso 1 1 calc R . .
H47C H 0.8364 0.4612 -0.0498 0.047 Uiso 1 1 calc R . .
C48 C 0.6020(4) 0.4871(4) -0.0650(4) 0.0292(16) Uani 1 1 d . . .
H48A H 0.5322 0.4437 -0.0717 0.044 Uiso 1 1 calc R . .
H48B H 0.5979 0.5205 -0.1146 0.044 Uiso 1 1 calc R . .
H48C H 0.6272 0.5341 -0.0115 0.044 Uiso 1 1 calc R . .
C49 C 0.6384(5) 0.3557(4) -0.1454(4) 0.0340(16) Uani 1 1 d . . .
H49A H 0.6862 0.3178 -0.1432 0.051 Uiso 1 1 calc R . .
H49B H 0.6351 0.3898 -0.1945 0.051 Uiso 1 1 calc R . .
H49C H 0.5681 0.3129 -0.1525 0.051 Uiso 1 1 calc R . .
C50 C 0.6421(6) 0.0940(5) 0.3654(4) 0.046(2) Uani 1 1 d . . .
H50A H 0.5810 0.0834 0.3860 0.056 Uiso 1 1 calc R . .
H50B H 0.6389 0.0311 0.3368 0.056 Uiso 1 1 calc R . .
C52 C 0.7386(6) 0.1290(6) 0.4416(5) 0.071(2) Uani 1 1 d . . .
H52A H 0.8001 0.1434 0.4224 0.107 Uiso 1 1 calc R . .
H52B H 0.7409 0.0796 0.4781 0.107 Uiso 1 1 calc R . .
H52C H 0.7389 0.1873 0.4750 0.107 Uiso 1 1 calc R . .
C54 C 0.2747(6) -0.0066(5) 0.3332(5) 0.077(3) Uani 1 1 d . . .
H54A H 0.3002 0.0265 0.3934 0.116 Uiso 1 1 calc R . .
H54B H 0.3345 -0.0107 0.3156 0.116 Uiso 1 1 calc R . .
H54C H 0.2277 -0.0713 0.3282 0.116 Uiso 1 1 calc R . .
C58 C 0.5711(6) 0.8542(5) 0.4230(6) 0.071(3) Uani 1 1 d . . .
H58A H 0.5726 0.8597 0.3642 0.106 Uiso 1 1 calc R . .
H58B H 0.6356 0.8431 0.4573 0.106 Uiso 1 1 calc R . .
H58C H 0.5661 0.9135 0.4501 0.106 Uiso 1 1 calc R . .
C57 C 0.3771(6) 0.7857(5) 0.3705(5) 0.076(3) Uani 1 1 d . . .
H57A H 0.3769 0.7966 0.3123 0.114 Uiso 1 1 calc R . .
H57B H 0.3690 0.8414 0.4013 0.114 Uiso 1 1 calc R . .
H57C H 0.3187 0.7285 0.3659 0.114 Uiso 1 1 calc R . .
C56 C 0.1772(7) -0.0092(6) 0.1822(5) 0.078(3) Uani 1 1 d . . .
H56A H 0.1417 -0.0765 0.1825 0.117 Uiso 1 1 calc R . .
H56B H 0.2376 -0.0048 0.1626 0.117 Uiso 1 1 calc R . .
H56C H 0.1281 0.0166 0.1428 0.117 Uiso 1 1 calc R . .
C55 C 0.1234(7) 0.0518(5) 0.2997(8) 0.119(5) Uani 1 1 d . . .
H55A H 0.1472 0.0888 0.3583 0.179 Uiso 1 1 calc R . .
H55B H 0.0808 -0.0137 0.2985 0.179 Uiso 1 1 calc R . .
H55C H 0.0811 0.0820 0.2589 0.179 Uiso 1 1 calc R . .
O10 O 0.8474(8) 0.8310(7) 0.3905(7) 0.160(3) Uiso 1 1 d . . .
C62 C 0.9074(12) 0.7268(11) 0.4926(11) 0.206(7) Uiso 1 1 d . . .
H62A H 0.8486 0.7253 0.5136 0.309 Uiso 1 1 calc R . .
H62B H 0.9723 0.7421 0.5421 0.309 Uiso 1 1 calc R . .
H62C H 0.8941 0.6640 0.4589 0.309 Uiso 1 1 calc R . .
C60 C 0.9175(13) 0.7946(13) 0.4416(12) 0.211(8) Uiso 1 1 d . . .
H60A H 0.9722 0.8517 0.4811 0.253 Uiso 1 1 calc R . .
H60B H 0.9509 0.7720 0.4022 0.253 Uiso 1 1 calc R . .
C64 C 0.7933(10) 0.9357(9) 0.2942(8) 0.147(5) Uiso 1 1 d . . .
H64A H 0.7368 0.8847 0.2503 0.220 Uiso 1 1 calc R . .
H64B H 0.8264 0.9851 0.2658 0.220 Uiso 1 1 calc R . .
H64C H 0.7642 0.9641 0.3333 0.220 Uiso 1 1 calc R . .
C65 C 0.8653(13) 0.8989(13) 0.3399(12) 0.213(8) Uiso 1 1 d . . .
H65A H 0.9240 0.9542 0.3783 0.256 Uiso 1 1 calc R . .
H65B H 0.8928 0.8723 0.2977 0.256 Uiso 1 1 calc R . .
C68 C 0.5523(9) 0.0827(9) 0.8427(8) 0.032(3) Uiso 0.50 1 d P . .
C70 C 0.8332(11) 0.4262(9) 0.4740(8) 0.057(4) Uani 0.60 1 d P A 1
H70A H 0.8267 0.3716 0.5046 0.086 Uiso 0.60 1 calc PR A 1
H70B H 0.8313 0.4816 0.5098 0.086 Uiso 0.60 1 calc PR A 1
H70C H 0.9000 0.4420 0.4624 0.086 Uiso 0.60 1 calc PR A 1
C80 C 0.8597(14) 0.3840(13) 0.4178(14) 0.056(6) Uani 0.40 1 d P A 2
H80A H 0.9162 0.4453 0.4317 0.084 Uiso 0.40 1 calc PR A 2
H80B H 0.8605 0.3444 0.3673 0.084 Uiso 0.40 1 calc PR A 2
H80C H 0.8703 0.3507 0.4674 0.084 Uiso 0.40 1 calc PR A 2
O11 O 0.5139(12) -0.0081(13) 0.9618(11) 0.115(5) Uiso 0.50 1 d P . 3
C69 C 0.5209(16) 0.0019(15) 0.8792(14) 0.099(6) Uiso 0.50 1 d P B 3
C90 C 0.5154(16) 0.0886(15) 0.9081(14) 0.099(6) Uiso 0.50 1 d P B 4
C91 C 0.5080(13) 0.0512(14) 0.9749(14) 0.070(5) Uiso 0.50 1 d P . 4


_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 O4 1.900(4) . ?
Zn1 C50 1.920(6) . ?
Zn1 N2 1.995(5) . ?
Zn2 O5 1.910(4) . ?
Zn2 C44 1.931(6) . ?
Zn2 N1 1.989(4) . ?
N1 C43 1.309(7) . ?
N1 C61 1.425(7) . ?
C51 C41 1.519(7) . ?
C51 C33 1.519(7) . ?
C51 C40 1.529(8) . ?
C51 C42 1.532(7) . ?
O4 C2 1.298(7) . ?
C2 C3 1.415(8) . ?
C2 C11 1.429(8) . ?
C3 C8 1.377(8) . ?
C3 C4 1.534(8) . ?
C4 C7 1.530(8) . ?
C4 C5 1.538(8) . ?
C4 C6 1.541(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.416(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.352(7) . ?
C9 C46 1.518(8) . ?
C10 C11 1.408(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.421(7) . ?
C12 N2 1.312(7) . ?
C12 H12 0.9500 . ?
N2 C13 1.416(7) . ?
C13 C19 1.359(8) . ?
C13 C14 1.392(7) . ?
C14 O3 1.365(6) . ?
C14 C15 1.400(7) . ?
C15 C16 1.388(8) . ?
C15 C20 1.526(8) . ?
C16 C17 1.370(7) . ?
C16 H16 0.9500 . ?
C17 C19 1.392(8) . ?
C17 C18 1.520(8) . ?
C18 C55 1.474(9) . ?
C18 C54 1.526(9) . ?
C18 C56 1.543(9) . ?
C19 H19 0.9500 . ?
C20 C23 1.519(8) . ?
C20 C22 1.534(8) . ?
C20 C21 1.538(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.402(7) . ?
C23 C45 1.402(7) . ?
C24 C25 1.359(8) . ?
C24 H24 0.9500 . ?
C25 C28 1.397(7) . ?
C25 C26 1.527(8) . ?
C26 C57 1.483(9) . ?
C26 C58 1.502(9) . ?
C26 C27 1.552(9) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C61 1.371(7) . ?
C28 H28 0.9500 . ?
C61 C45 1.379(7) . ?
O5 C30 1.289(6) . ?
C30 C31 1.443(8) . ?
C30 C35 1.441(8) . ?
C31 C43 1.408(7) . ?
C31 C32 1.407(7) . ?
C32 C33 1.357(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.428(7) . ?
C34 C35 1.361(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.532(8) . ?
C36 C38 1.513(8) . ?
C36 C37 1.534(8) . ?
C36 C39 1.550(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 0.9500 . ?
C44 C70 1.373(13) . ?
C44 C80 1.563(17) . ?
C45 O3 1.358(6) . ?
C46 C47 1.534(8) . ?
C46 C49 1.541(8) . ?
C46 C48 1.549(7) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C52 1.475(9) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
O10 C60 1.355(17) . ?
O10 C65 1.368(18) . ?
C62 C60 1.359(19) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C64 C65 1.342(18) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C68 C90 1.33(2) . ?
C68 C69 1.40(2) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
O11 C69 1.40(2) . ?
O11 O11 1.44(3) 2_657 ?
C90 C91 1.28(3) . ?
C91 C91 1.77(4) 2_657 ?

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
O4 Zn1 C50 127.3(2) . . ?
O4 Zn1 N2 94.05(18) . . ?
C50 Zn1 N2 138.5(2) . . ?
O5 Zn2 C44 127.4(2) . . ?
O5 Zn2 N1 93.98(17) . . ?
C44 Zn2 N1 138.5(2) . . ?
C43 N1 C61 115.3(4) . . ?
C43 N1 Zn2 120.8(4) . . ?
C61 N1 Zn2 123.6(3) . . ?
C41 C51 C33 111.6(5) . . ?
C41 C51 C40 107.9(5) . . ?
C33 C51 C40 110.5(5) . . ?
C41 C51 C42 107.9(5) . . ?
C33 C51 C42 110.2(4) . . ?
C40 C51 C42 108.6(5) . . ?
C2 O4 Zn1 130.1(4) . . ?
O4 C2 C3 120.0(5) . . ?
O4 C2 C11 121.9(5) . . ?
C3 C2 C11 118.1(6) . . ?
C8 C3 C2 118.6(5) . . ?
C8 C3 C4 121.5(5) . . ?
C2 C3 C4 119.9(5) . . ?
C7 C4 C3 110.6(5) . . ?
C7 C4 C5 107.8(5) . . ?
C3 C4 C5 111.7(5) . . ?
C7 C4 C6 109.6(5) . . ?
C3 C4 C6 109.9(5) . . ?
C5 C4 C6 107.2(5) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 C9 124.4(5) . . ?
C3 C8 H8 117.8 . . ?
C9 C8 H8 117.8 . . ?
C10 C9 C8 116.1(5) . . ?
C10 C9 C46 124.8(5) . . ?
C8 C9 C46 119.0(5) . . ?
C9 C10 C11 123.1(5) . . ?
C9 C10 H10 118.5 . . ?
C11 C10 H10 118.5 . . ?
C10 C11 C12 116.4(5) . . ?
C10 C11 C2 119.6(5) . . ?
C12 C11 C2 123.8(5) . . ?
N2 C12 C11 129.0(5) . . ?
N2 C12 H12 115.5 . . ?
C11 C12 H12 115.5 . . ?
C12 N2 C13 118.9(5) . . ?
C12 N2 Zn1 120.8(4) . . ?
C13 N2 Zn1 120.3(4) . . ?
C19 C13 C14 120.1(5) . . ?
C19 C13 N2 118.3(5) . . ?
C14 C13 N2 121.5(5) . . ?
O3 C14 C13 116.9(5) . . ?
O3 C14 C15 123.2(5) . . ?
C13 C14 C15 119.9(5) . . ?
C16 C15 C14 117.3(5) . . ?
C16 C15 C20 121.1(5) . . ?
C14 C15 C20 121.5(5) . . ?
C17 C16 C15 123.9(6) . . ?
C17 C16 H16 118.0 . . ?
C15 C16 H16 118.0 . . ?
C16 C17 C19 116.6(5) . . ?
C16 C17 C18 123.2(6) . . ?
C19 C17 C18 120.2(5) . . ?
C55 C18 C17 113.2(5) . . ?
C55 C18 C54 109.0(7) . . ?
C17 C18 C54 109.2(5) . . ?
C55 C18 C56 109.3(7) . . ?
C17 C18 C56 110.4(5) . . ?
C54 C18 C56 105.5(6) . . ?
C13 C19 C17 122.2(5) . . ?
C13 C19 H19 118.9 . . ?
C17 C19 H19 118.9 . . ?
C23 C20 C15 110.3(5) . . ?
C23 C20 C22 108.4(5) . . ?
C15 C20 C22 109.0(5) . . ?
C23 C20 C21 109.9(5) . . ?
C15 C20 C21 108.9(5) . . ?
C22 C20 C21 110.3(5) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C45 117.2(5) . . ?
C24 C23 C20 120.6(5) . . ?
C45 C23 C20 122.2(5) . . ?
C25 C24 C23 123.6(5) . . ?
C25 C24 H24 118.2 . . ?
C23 C24 H24 118.2 . . ?
C24 C25 C28 117.2(5) . . ?
C24 C25 C26 121.1(5) . . ?
C28 C25 C26 121.7(5) . . ?
C57 C26 C58 112.2(7) . . ?
C57 C26 C25 110.2(5) . . ?
C58 C26 C25 113.5(5) . . ?
C57 C26 C27 107.9(6) . . ?
C58 C26 C27 104.9(6) . . ?
C25 C26 C27 107.9(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C61 C28 C25 121.5(5) . . ?
C61 C28 H28 119.2 . . ?
C25 C28 H28 119.2 . . ?
C28 C61 C45 120.3(5) . . ?
C28 C61 N1 120.5(5) . . ?
C45 C61 N1 119.2(5) . . ?
C30 O5 Zn2 129.5(3) . . ?
O5 C30 C31 122.4(5) . . ?
O5 C30 C35 120.7(5) . . ?
C31 C30 C35 116.9(5) . . ?
C43 C31 C32 117.0(5) . . ?
C43 C31 C30 122.9(5) . . ?
C32 C31 C30 120.0(5) . . ?
C33 C32 C31 123.3(5) . . ?
C33 C32 H32 118.3 . . ?
C31 C32 H32 118.3 . . ?
C32 C33 C34 115.8(5) . . ?
C32 C33 C51 124.3(5) . . ?
C34 C33 C51 119.9(5) . . ?
C35 C34 C33 125.0(5) . . ?
C35 C34 H34 117.5 . . ?
C33 C34 H34 117.5 . . ?
C34 C35 C30 118.8(5) . . ?
C34 C35 C36 122.2(5) . . ?
C30 C35 C36 119.0(5) . . ?
C38 C36 C37 107.7(5) . . ?
C38 C36 C35 110.9(5) . . ?
C37 C36 C35 112.0(5) . . ?
C38 C36 C39 109.8(5) . . ?
C37 C36 C39 106.3(5) . . ?
C35 C36 C39 110.1(5) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C51 C40 H40A 109.5 . . ?
C51 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C51 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C51 C41 H41A 109.5 . . ?
C51 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C51 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C51 C42 H42A 109.5 . . ?
C51 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C51 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N1 C43 C31 129.7(5) . . ?
N1 C43 H43 115.2 . . ?
C31 C43 H43 115.2 . . ?
C70 C44 C80 50.8(8) . . ?
C70 C44 Zn2 119.8(7) . . ?
C80 C44 Zn2 112.8(8) . . ?
O3 C45 C61 117.1(5) . . ?
O3 C45 C23 122.8(5) . . ?
C61 C45 C23 120.1(5) . . ?
C45 O3 C14 119.9(4) . . ?
C9 C46 C47 110.7(5) . . ?
C9 C46 C49 108.8(5) . . ?
C47 C46 C49 108.9(5) . . ?
C9 C46 C48 111.1(5) . . ?
C47 C46 C48 108.6(5) . . ?
C49 C46 C48 108.7(5) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C52 C50 Zn1 116.3(5) . . ?
C52 C50 H50A 108.2 . . ?
Zn1 C50 H50A 108.2 . . ?
C52 C50 H50B 108.2 . . ?
Zn1 C50 H50B 108.2 . . ?
H50A C50 H50B 107.4 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C18 C54 H54A 109.5 . . ?
C18 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C18 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C26 C58 H58A 109.5 . . ?
C26 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C26 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C26 C57 H57A 109.5 . . ?
C26 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C26 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C18 C56 H56A 109.5 . . ?
C18 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C18 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C18 C55 H55A 109.5 . . ?
C18 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C18 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C60 O10 C65 128.1(14) . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O10 C60 C62 132.6(17) . . ?
O10 C60 H60A 104.1 . . ?
C62 C60 H60A 104.1 . . ?
O10 C60 H60B 104.1 . . ?
C62 C60 H60B 104.1 . . ?
H60A C60 H60B 105.5 . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C65 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C64 C65 O10 125.2(16) . . ?
C64 C65 H65A 106.0 . . ?
O10 C65 H65A 106.0 . . ?
C64 C65 H65B 106.0 . . ?
O10 C65 H65B 106.0 . . ?
H65A C65 H65B 106.3 . . ?
C90 C68 C69 59.7(12) . . ?
C44 C70 H70A 109.5 . . ?
C44 C70 H70B 109.5 . . ?
C44 C70 H70C 109.5 . . ?
C44 C80 H80A 109.5 . . ?
C44 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C44 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C69 O11 O11 158(3) . 2_657 ?
C68 C69 O11 131.9(19) . . ?
C91 C90 C68 142(2) . . ?
C90 C91 C91 149(3) . 2_657 ?

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
O5 Zn2 N1 C43 7.1(4) . . . . ?
C44 Zn2 N1 C43 -177.8(5) . . . . ?
O5 Zn2 N1 C61 -165.9(4) . . . . ?
C44 Zn2 N1 C61 9.3(6) . . . . ?
C50 Zn1 O4 C2 179.8(5) . . . . ?
N2 Zn1 O4 C2 3.0(5) . . . . ?
Zn1 O4 C2 C3 -176.6(4) . . . . ?
Zn1 O4 C2 C11 0.7(8) . . . . ?
O4 C2 C3 C8 177.2(5) . . . . ?
C11 C2 C3 C8 -0.2(8) . . . . ?
O4 C2 C3 C4 -1.7(8) . . . . ?
C11 C2 C3 C4 -179.1(5) . . . . ?
C8 C3 C4 C7 123.1(6) . . . . ?
C2 C3 C4 C7 -58.1(7) . . . . ?
C8 C3 C4 C5 3.1(8) . . . . ?
C2 C3 C4 C5 -178.1(5) . . . . ?
C8 C3 C4 C6 -115.8(6) . . . . ?
C2 C3 C4 C6 63.0(7) . . . . ?
C2 C3 C8 C9 0.8(9) . . . . ?
C4 C3 C8 C9 179.7(5) . . . . ?
C3 C8 C9 C10 0.2(9) . . . . ?
C3 C8 C9 C46 -177.2(5) . . . . ?
C8 C9 C10 C11 -1.9(8) . . . . ?
C46 C9 C10 C11 175.3(5) . . . . ?
C9 C10 C11 C12 -172.7(5) . . . . ?
C9 C10 C11 C2 2.5(9) . . . . ?
O4 C2 C11 C10 -178.7(5) . . . . ?
C3 C2 C11 C10 -1.4(8) . . . . ?
O4 C2 C11 C12 -3.8(9) . . . . ?
C3 C2 C11 C12 173.5(5) . . . . ?
C10 C11 C12 N2 176.2(5) . . . . ?
C2 C11 C12 N2 1.2(10) . . . . ?
C11 C12 N2 C13 -176.8(5) . . . . ?
C11 C12 N2 Zn1 3.9(8) . . . . ?
O4 Zn1 N2 C12 -5.0(4) . . . . ?
C50 Zn1 N2 C12 178.8(5) . . . . ?
O4 Zn1 N2 C13 175.7(4) . . . . ?
C50 Zn1 N2 C13 -0.5(6) . . . . ?
C12 N2 C13 C19 128.6(6) . . . . ?
Zn1 N2 C13 C19 -52.0(6) . . . . ?
C12 N2 C13 C14 -55.1(7) . . . . ?
Zn1 N2 C13 C14 124.2(5) . . . . ?
C19 C13 C14 O3 178.7(5) . . . . ?
N2 C13 C14 O3 2.5(8) . . . . ?
C19 C13 C14 C15 -0.4(8) . . . . ?
N2 C13 C14 C15 -176.6(5) . . . . ?
O3 C14 C15 C16 -179.9(5) . . . . ?
C13 C14 C15 C16 -0.9(8) . . . . ?
O3 C14 C15 C20 -2.3(8) . . . . ?
C13 C14 C15 C20 176.7(5) . . . . ?
C14 C15 C16 C17 1.3(9) . . . . ?
C20 C15 C16 C17 -176.3(5) . . . . ?
C15 C16 C17 C19 -0.4(9) . . . . ?
C15 C16 C17 C18 -179.3(6) . . . . ?
C16 C17 C18 C55 3.6(10) . . . . ?
C19 C17 C18 C55 -175.3(7) . . . . ?
C16 C17 C18 C54 -118.0(7) . . . . ?
C19 C17 C18 C54 63.1(8) . . . . ?
C16 C17 C18 C56 126.4(7) . . . . ?
C19 C17 C18 C56 -52.4(8) . . . . ?
C14 C13 C19 C17 1.4(9) . . . . ?
N2 C13 C19 C17 177.7(5) . . . . ?
C16 C17 C19 C13 -1.0(9) . . . . ?
C18 C17 C19 C13 178.0(6) . . . . ?
C16 C15 C20 C23 -179.7(5) . . . . ?
C14 C15 C20 C23 2.8(7) . . . . ?
C16 C15 C20 C22 61.4(7) . . . . ?
C14 C15 C20 C22 -116.1(6) . . . . ?
C16 C15 C20 C21 -58.9(7) . . . . ?
C14 C15 C20 C21 123.6(5) . . . . ?
C15 C20 C23 C24 178.6(5) . . . . ?
C22 C20 C23 C24 -62.2(7) . . . . ?
C21 C20 C23 C24 58.4(7) . . . . ?
C15 C20 C23 C45 -2.9(7) . . . . ?
C22 C20 C23 C45 116.3(6) . . . . ?
C21 C20 C23 C45 -123.1(5) . . . . ?
C45 C23 C24 C25 -0.8(8) . . . . ?
C20 C23 C24 C25 177.8(5) . . . . ?
C23 C24 C25 C28 1.6(8) . . . . ?
C23 C24 C25 C26 -178.5(5) . . . . ?
C24 C25 C26 C57 -58.8(8) . . . . ?
C28 C25 C26 C57 121.1(7) . . . . ?
C24 C25 C26 C58 174.4(6) . . . . ?
C28 C25 C26 C58 -5.7(9) . . . . ?
C24 C25 C26 C27 58.7(7) . . . . ?
C28 C25 C26 C27 -121.4(6) . . . . ?
C24 C25 C28 C61 0.1(8) . . . . ?
C26 C25 C28 C61 -179.8(6) . . . . ?
C25 C28 C61 C45 -2.7(8) . . . . ?
C25 C28 C61 N1 179.3(5) . . . . ?
C43 N1 C61 C28 -48.9(7) . . . . ?
Zn2 N1 C61 C28 124.3(5) . . . . ?
C43 N1 C61 C45 133.1(5) . . . . ?
Zn2 N1 C61 C45 -53.6(6) . . . . ?
C44 Zn2 O5 C30 177.2(5) . . . . ?
N1 Zn2 O5 C30 -6.9(5) . . . . ?
Zn2 O5 C30 C31 1.0(8) . . . . ?
Zn2 O5 C30 C35 179.6(4) . . . . ?
O5 C30 C31 C43 7.2(9) . . . . ?
C35 C30 C31 C43 -171.4(5) . . . . ?
O5 C30 C31 C32 -176.5(5) . . . . ?
C35 C30 C31 C32 4.9(8) . . . . ?
C43 C31 C32 C33 175.4(5) . . . . ?
C30 C31 C32 C33 -1.2(8) . . . . ?
C31 C32 C33 C34 -2.2(8) . . . . ?
C31 C32 C33 C51 176.4(5) . . . . ?
C41 C51 C33 C32 9.5(8) . . . . ?
C40 C51 C33 C32 129.6(6) . . . . ?
C42 C51 C33 C32 -110.4(6) . . . . ?
C41 C51 C33 C34 -172.1(5) . . . . ?
C40 C51 C33 C34 -52.0(7) . . . . ?
C42 C51 C33 C34 68.0(6) . . . . ?
C32 C33 C34 C35 1.8(8) . . . . ?
C51 C33 C34 C35 -176.8(5) . . . . ?
C33 C34 C35 C30 2.0(9) . . . . ?
C33 C34 C35 C36 -179.7(5) . . . . ?
O5 C30 C35 C34 176.1(5) . . . . ?
C31 C30 C35 C34 -5.2(8) . . . . ?
O5 C30 C35 C36 -2.2(8) . . . . ?
C31 C30 C35 C36 176.5(5) . . . . ?
C34 C35 C36 C38 -116.5(6) . . . . ?
C30 C35 C36 C38 61.8(7) . . . . ?
C34 C35 C36 C37 3.8(8) . . . . ?
C30 C35 C36 C37 -177.9(5) . . . . ?
C34 C35 C36 C39 121.8(6) . . . . ?
C30 C35 C36 C39 -59.9(7) . . . . ?
C61 N1 C43 C31 171.5(6) . . . . ?
Zn2 N1 C43 C31 -2.0(8) . . . . ?
C32 C31 C43 N1 177.0(5) . . . . ?
C30 C31 C43 N1 -6.6(9) . . . . ?
O5 Zn2 C44 C70 62.6(9) . . . . ?
N1 Zn2 C44 C70 -111.4(8) . . . . ?
O5 Zn2 C44 C80 5.9(11) . . . . ?
N1 Zn2 C44 C80 -168.0(9) . . . . ?
C28 C61 C45 O3 -179.2(5) . . . . ?
N1 C61 C45 O3 -1.2(8) . . . . ?
C28 C61 C45 C23 3.6(8) . . . . ?
N1 C61 C45 C23 -178.4(5) . . . . ?
C24 C23 C45 O3 -178.9(5) . . . . ?
C20 C23 C45 O3 2.5(8) . . . . ?
C24 C23 C45 C61 -1.8(8) . . . . ?
C20 C23 C45 C61 179.6(5) . . . . ?
C61 C45 O3 C14 -178.8(5) . . . . ?
C23 C45 O3 C14 -1.6(7) . . . . ?
C13 C14 O3 C45 -177.5(5) . . . . ?
C15 C14 O3 C45 1.5(7) . . . . ?
C10 C9 C46 C47 130.1(6) . . . . ?
C8 C9 C46 C47 -52.8(7) . . . . ?
C10 C9 C46 C49 -110.3(6) . . . . ?
C8 C9 C46 C49 66.8(7) . . . . ?
C10 C9 C46 C48 9.3(8) . . . . ?
C8 C9 C46 C48 -173.6(5) . . . . ?
O4 Zn1 C50 C52 66.7(6) . . . . ?
N2 Zn1 C50 C52 -118.1(5) . . . . ?
C65 O10 C60 C62 -178.8(16) . . . . ?
C60 O10 C65 C64 -176.2(15) . . . . ?
C90 C68 C69 O11 -25(2) . . . . ?
O11 O11 C69 C68 49(7) 2_657 . . . ?
C69 C68 C90 C91 29(3) . . . . ?
C68 C90 C91 C91 -35(6) . . . 2_657 ?

_diffrn_measured_fraction_theta_max 0.954
_diffrn_reflns_theta_full        23.25
_diffrn_measured_fraction_theta_full 0.954
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.079
####################################################################### 
# 
# 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_sg601_0m
_database_code_depnum_ccdc_archive 'CCDC 1554332'
_audit_update_record             
;
2017-06-14 deposited with the CCDC.
2017-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            compound_L_anti
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H72 N2 O3'
_chemical_formula_weight         785.13

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   P21/n

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

_cell_length_a                   16.5356(7)
_cell_length_b                   14.7630(6)
_cell_length_c                   19.9092(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.180(2)
_cell_angle_gamma                90.00
_cell_volume                     4732.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8856
_cell_measurement_theta_min      1.73
_cell_measurement_theta_max      27.57

_exptl_crystal_description       prisms
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1712
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9835
_exptl_absorpt_correction_T_max  0.9867
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            86636
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         27.57
_reflns_number_total             10909
_reflns_number_gt                8856
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1013P)²+4.9994P] 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         10909
_refine_ls_number_parameters     545
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.1974
_refine_ls_wR_factor_gt          0.1853
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
O1 O 0.61734(9) 0.23082(9) 0.84750(7) 0.0233(3) Uani 1 1 d . . .
O2 O 0.48100(10) 0.47426(9) 0.79595(7) 0.0258(3) Uani 1 1 d . . .
H2 H 0.4928 0.4192 0.7935 0.039 Uiso 1 1 calc R . .
O3 O 0.72352(10) 0.47094(9) 0.88594(7) 0.0267(3) Uani 1 1 d . . .
H3 H 0.7119 0.4176 0.8949 0.040 Uiso 1 1 calc R . .
N1 N 0.52509(10) 0.32630(11) 0.74404(8) 0.0211(3) Uani 1 1 d . . .
N2 N 0.67418(10) 0.34056(11) 0.95222(8) 0.0231(3) Uani 1 1 d . . .
C1 C 0.61841(14) 0.74445(15) 0.60137(11) 0.0306(5) Uani 1 1 d . . .
H1A H 0.6326 0.7794 0.5638 0.046 Uiso 1 1 calc R . .
H1B H 0.6691 0.7188 0.6305 0.046 Uiso 1 1 calc R . .
H1C H 0.5916 0.7843 0.6292 0.046 Uiso 1 1 calc R . .
C2 C 0.55851(12) 0.66722(13) 0.57091(10) 0.0227(4) Uani 1 1 d . . .
C3 C 0.53716(11) 0.61154(12) 0.62921(9) 0.0189(4) Uani 1 1 d . . .
C4 C 0.55018(11) 0.51927(12) 0.63680(9) 0.0195(4) Uani 1 1 d . . .
H4 H 0.5732 0.4873 0.6041 0.023 Uiso 1 1 calc R . .
C5 C 0.53008(11) 0.47216(12) 0.69177(9) 0.0192(4) Uani 1 1 d . . .
C6 C 0.53850(11) 0.37386(12) 0.69378(9) 0.0197(4) Uani 1 1 d . . .
H6 H 0.5545 0.3440 0.6566 0.024 Uiso 1 1 calc R . .
C7 C 0.52358(11) 0.23062(12) 0.73961(9) 0.0189(4) Uani 1 1 d . . .
C8 C 0.56818(11) 0.18068(12) 0.79559(9) 0.0185(4) Uani 1 1 d . . .
C9 C 0.64385(11) 0.18898(12) 0.91052(9) 0.0190(4) Uani 1 1 d . . .
C10 C 0.67144(12) 0.24687(12) 0.96625(10) 0.0208(4) Uani 1 1 d . . .
C11 C 0.65092(12) 0.39885(13) 0.99126(10) 0.0223(4) Uani 1 1 d . . .
H11 H 0.6265 0.3785 1.0274 0.027 Uiso 1 1 calc R . .
C12 C 0.66091(12) 0.49591(13) 0.98190(10) 0.0214(4) Uani 1 1 d . . .
C13 C 0.63571(12) 0.55556(13) 1.02722(9) 0.0219(4) Uani 1 1 d . . .
H13 H 0.6080 0.5327 1.0605 0.026 Uiso 1 1 calc R . .
C14 C 0.65037(12) 0.64741(13) 1.02457(9) 0.0209(4) Uani 1 1 d . . .
C15 C 0.62638(13) 0.71529(14) 1.07496(10) 0.0267(4) Uani 1 1 d . . .
C16 C 0.57921(19) 0.67427(18) 1.12327(13) 0.0442(6) Uani 1 1 d . . .
H16A H 0.5267 0.6493 1.0967 0.066 Uiso 1 1 calc R . .
H16B H 0.5678 0.7209 1.1549 0.066 Uiso 1 1 calc R . .
H16C H 0.6123 0.6257 1.1498 0.066 Uiso 1 1 calc R . .
C21 C 0.57201(19) 0.79295(17) 1.03539(13) 0.0451(6) Uani 1 1 d . . .
H21A H 0.5215 0.7673 1.0060 0.068 Uiso 1 1 calc R . .
H21B H 0.6034 0.8254 1.0067 0.068 Uiso 1 1 calc R . .
H21C H 0.5569 0.8351 1.0686 0.068 Uiso 1 1 calc R . .
C22 C 0.70650(18) 0.7590(2) 1.11852(15) 0.0494(7) Uani 1 1 d . . .
H22A H 0.6917 0.8046 1.1494 0.074 Uiso 1 1 calc R . .
H22B H 0.7375 0.7878 1.0878 0.074 Uiso 1 1 calc R . .
H22C H 0.7410 0.7121 1.1459 0.074 Uiso 1 1 calc R . .
C17 C 0.49594(14) 0.66211(16) 0.85755(11) 0.0318(5) Uani 1 1 d . . .
H17A H 0.5488 0.6918 0.8569 0.048 Uiso 1 1 calc R . .
H17B H 0.5064 0.5992 0.8727 0.048 Uiso 1 1 calc R . .
H17C H 0.4688 0.6942 0.8895 0.048 Uiso 1 1 calc R . .
C18 C 0.43941(12) 0.66385(13) 0.78484(10) 0.0209(4) Uani 1 1 d . . .
C19 C 0.48003(11) 0.61226(12) 0.73386(9) 0.0175(3) Uani 1 1 d . . .
C20 C 0.49758(11) 0.51872(12) 0.74157(9) 0.0192(4) Uani 1 1 d . . .
C23 C 0.69141(11) 0.67723(12) 0.97404(9) 0.0192(4) Uani 1 1 d . . .
H23 H 0.7027 0.7402 0.9724 0.023 Uiso 1 1 calc R . .
C24 C 0.71656(11) 0.62194(12) 0.92656(9) 0.0190(4) Uani 1 1 d . . .
C25 C 0.70018(12) 0.52810(13) 0.93070(9) 0.0207(4) Uani 1 1 d . . .
C26 C 0.76125(12) 0.65918(13) 0.87280(10) 0.0225(4) Uani 1 1 d . . .
C27 C 0.84797(13) 0.61657(16) 0.88419(13) 0.0339(5) Uani 1 1 d . . .
H27A H 0.8799 0.6312 0.9307 0.051 Uiso 1 1 calc R . .
H27B H 0.8767 0.6406 0.8501 0.051 Uiso 1 1 calc R . .
H27C H 0.8427 0.5507 0.8790 0.051 Uiso 1 1 calc R . .
C28 C 0.77162(14) 0.76200(14) 0.87827(12) 0.0299(4) Uani 1 1 d . . .
H28A H 0.7168 0.7908 0.8693 0.045 Uiso 1 1 calc R . .
H28B H 0.8019 0.7831 0.8443 0.045 Uiso 1 1 calc R . .
H28C H 0.8028 0.7780 0.9247 0.045 Uiso 1 1 calc R . .
C29 C 0.71125(14) 0.63788(16) 0.79937(10) 0.0306(5) Uani 1 1 d . . .
H29A H 0.7043 0.5722 0.7938 0.046 Uiso 1 1 calc R . .
H29B H 0.7411 0.6611 0.7657 0.046 Uiso 1 1 calc R . .
H29C H 0.6566 0.6668 0.7918 0.046 Uiso 1 1 calc R . .
C30 C 0.70170(12) 0.20999(13) 1.03191(10) 0.0217(4) Uani 1 1 d . . .
H30 H 0.7208 0.2493 1.0700 0.026 Uiso 1 1 calc R . .
C31 C 0.70435(11) 0.11657(13) 1.04235(9) 0.0196(4) Uani 1 1 d . . .
C32 C 0.67353(11) 0.06157(12) 0.98524(9) 0.0192(4) Uani 1 1 d . . .
H32 H 0.6728 -0.0021 0.9919 0.023 Uiso 1 1 calc R . .
C33 C 0.64370(11) 0.09560(12) 0.91884(9) 0.0183(4) Uani 1 1 d . . .
C34 C 0.61891(12) 0.03383(12) 0.85584(10) 0.0214(4) Uani 1 1 d . . .
C35 C 0.69884(14) 0.00571(15) 0.83336(11) 0.0301(5) Uani 1 1 d . . .
H35A H 0.6843 -0.0333 0.7925 0.045 Uiso 1 1 calc R . .
H35B H 0.7355 -0.0274 0.8710 0.045 Uiso 1 1 calc R . .
H35C H 0.7274 0.0600 0.8223 0.045 Uiso 1 1 calc R . .
C36 C 0.56393(11) 0.08688(12) 0.79688(9) 0.0193(4) Uani 1 1 d . . .
C37 C 0.51266(11) 0.04369(12) 0.74079(9) 0.0192(4) Uani 1 1 d . . .
H37 H 0.5082 -0.0204 0.7416 0.023 Uiso 1 1 calc R . .
C38 C 0.46755(11) 0.09045(13) 0.68356(9) 0.0193(4) Uani 1 1 d . . .
C39 C 0.47412(11) 0.18462(13) 0.68419(9) 0.0199(4) Uani 1 1 d . . .
H39 H 0.4441 0.2182 0.6458 0.024 Uiso 1 1 calc R . .
C40 C 0.41077(12) 0.03865(13) 0.62442(10) 0.0238(4) Uani 1 1 d . . .
C41 C 0.45458(18) -0.04578(16) 0.60497(13) 0.0439(6) Uani 1 1 d . . .
H41A H 0.5078 -0.0282 0.5951 0.066 Uiso 1 1 calc R . .
H41B H 0.4196 -0.0741 0.5640 0.066 Uiso 1 1 calc R . .
H41C H 0.4643 -0.0889 0.6434 0.066 Uiso 1 1 calc R . .
C42 C 0.33350(16) 0.0082(2) 0.64812(14) 0.0537(8) Uani 1 1 d . . .
H42A H 0.3502 -0.0282 0.6902 0.081 Uiso 1 1 calc R . .
H42B H 0.2983 -0.0284 0.6118 0.081 Uiso 1 1 calc R . .
H42C H 0.3025 0.0614 0.6575 0.081 Uiso 1 1 calc R . .
C43 C 0.38580(16) 0.09576(15) 0.55915(11) 0.0351(5) Uani 1 1 d . . .
H43A H 0.3517 0.1469 0.5677 0.053 Uiso 1 1 calc R . .
H43B H 0.3539 0.0585 0.5216 0.053 Uiso 1 1 calc R . .
H43C H 0.4358 0.1186 0.5462 0.053 Uiso 1 1 calc R . .
C44 C 0.57507(16) -0.05101(14) 0.87325(11) 0.0351(5) Uani 1 1 d . . .
H44A H 0.5577 -0.0884 0.8318 0.053 Uiso 1 1 calc R . .
H44B H 0.5262 -0.0335 0.8902 0.053 Uiso 1 1 calc R . .
H44C H 0.6132 -0.0857 0.9089 0.053 Uiso 1 1 calc R . .
C45 C 0.74071(12) 0.07238(13) 1.11259(9) 0.0225(4) Uani 1 1 d . . .
C46 C 0.80480(13) 0.00017(15) 1.10484(11) 0.0288(4) Uani 1 1 d . . .
H46A H 0.7781 -0.0457 1.0715 0.043 Uiso 1 1 calc R . .
H46B H 0.8270 -0.0286 1.1496 0.043 Uiso 1 1 calc R . .
H46C H 0.8502 0.0288 1.0885 0.043 Uiso 1 1 calc R . .
C47 C 0.67023(13) 0.02733(14) 1.13892(11) 0.0279(4) Uani 1 1 d . . .
H47A H 0.6426 -0.0178 1.1053 0.042 Uiso 1 1 calc R . .
H47B H 0.6299 0.0734 1.1451 0.042 Uiso 1 1 calc R . .
H47C H 0.6931 -0.0025 1.1832 0.042 Uiso 1 1 calc R . .
C48 C 0.78358(15) 0.14154(16) 1.16642(11) 0.0341(5) Uani 1 1 d . . .
H48A H 0.8064 0.1105 1.2102 0.051 Uiso 1 1 calc R . .
H48B H 0.7431 0.1871 1.1733 0.051 Uiso 1 1 calc R . .
H48C H 0.8286 0.1713 1.1502 0.051 Uiso 1 1 calc R . .
C49 C 0.50054(11) 0.65469(12) 0.67803(9) 0.0181(4) Uani 1 1 d . . .
H49 H 0.4891 0.7176 0.6722 0.022 Uiso 1 1 calc R . .
C50 C 0.47807(14) 0.70699(15) 0.52629(11) 0.0308(5) Uani 1 1 d . . .
H50A H 0.4912 0.7427 0.4887 0.046 Uiso 1 1 calc R . .
H50B H 0.4514 0.7459 0.5548 0.046 Uiso 1 1 calc R . .
H50C H 0.4403 0.6576 0.5070 0.046 Uiso 1 1 calc R . .
C51 C 0.60018(14) 0.61033(15) 0.52405(11) 0.0295(4) Uani 1 1 d . . .
H51A H 0.5633 0.5605 0.5041 0.044 Uiso 1 1 calc R . .
H51B H 0.6525 0.5855 0.5511 0.044 Uiso 1 1 calc R . .
H51C H 0.6115 0.6485 0.4870 0.044 Uiso 1 1 calc R . .
C52 C 0.35478(12) 0.62209(14) 0.78658(11) 0.0257(4) Uani 1 1 d . . .
H52A H 0.3319 0.6527 0.8218 0.039 Uiso 1 1 calc R . .
H52B H 0.3618 0.5575 0.7977 0.039 Uiso 1 1 calc R . .
H52C H 0.3166 0.6295 0.7414 0.039 Uiso 1 1 calc R . .
C53 C 0.42426(14) 0.76333(13) 0.76346(11) 0.0280(4) Uani 1 1 d . . .
H53A H 0.3985 0.7947 0.7967 0.042 Uiso 1 1 calc R . .
H53B H 0.3873 0.7665 0.7174 0.042 Uiso 1 1 calc R . .
H53C H 0.4773 0.7924 0.7626 0.042 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
O1 C8 1.376(2) . ?
O1 C9 1.377(2) . ?
O2 C20 1.347(2) . ?
O2 H2 0.8400 . ?
O3 C25 1.346(2) . ?
O3 H3 0.8400 . ?
N1 C6 1.283(2) . ?
N1 C7 1.415(2) . ?
N2 C11 1.276(3) . ?
N2 C10 1.414(2) . ?
C1 C2 1.541(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.528(3) . ?
C2 C51 1.531(3) . ?
C2 C50 1.538(3) . ?
C3 C4 1.382(3) . ?
C3 C49 1.409(3) . ?
C4 C5 1.399(3) . ?
C4 H4 0.9500 . ?
C5 C20 1.410(3) . ?
C5 C6 1.457(2) . ?
C6 H6 0.9500 . ?
C7 C39 1.391(3) . ?
C7 C8 1.398(2) . ?
C8 C36 1.387(2) . ?
C9 C33 1.388(2) . ?
C9 C10 1.393(3) . ?
C10 C30 1.399(3) . ?
C11 C12 1.459(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(3) . ?
C12 C25 1.410(3) . ?
C13 C14 1.381(3) . ?
C13 H13 0.9500 . ?
C14 C23 1.406(3) . ?
C14 C15 1.533(3) . ?
C15 C16 1.498(3) . ?
C15 C22 1.549(3) . ?
C15 C21 1.556(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C17 C18 1.534(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C53 1.534(3) . ?
C18 C52 1.537(3) . ?
C18 C19 1.540(2) . ?
C19 C49 1.384(3) . ?
C19 C20 1.412(2) . ?
C23 C24 1.383(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.418(3) . ?
C24 C26 1.535(3) . ?
C26 C28 1.529(3) . ?
C26 C27 1.535(3) . ?
C26 C29 1.539(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.394(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.396(3) . ?
C31 C45 1.536(2) . ?
C32 C33 1.395(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.529(2) . ?
C34 C44 1.526(3) . ?
C34 C36 1.527(2) . ?
C34 C35 1.546(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.393(2) . ?
C37 C38 1.394(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.394(3) . ?
C38 C40 1.532(3) . ?
C39 H39 0.9500 . ?
C40 C43 1.525(3) . ?
C40 C42 1.527(3) . ?
C40 C41 1.535(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C48 1.532(3) . ?
C45 C47 1.534(3) . ?
C45 C46 1.536(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 O1 C9 116.98(14) . . ?
C20 O2 H2 109.5 . . ?
C25 O3 H3 109.5 . . ?
C6 N1 C7 120.11(16) . . ?
C11 N2 C10 120.77(17) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C51 112.45(16) . . ?
C3 C2 C50 108.97(16) . . ?
C51 C2 C50 107.92(16) . . ?
C3 C2 C1 109.76(15) . . ?
C51 C2 C1 107.92(17) . . ?
C50 C2 C1 109.79(17) . . ?
C4 C3 C49 116.80(17) . . ?
C4 C3 C2 123.79(17) . . ?
C49 C3 C2 119.40(16) . . ?
C3 C4 C5 121.10(17) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C20 120.29(16) . . ?
C4 C5 C6 118.56(16) . . ?
C20 C5 C6 121.04(17) . . ?
N1 C6 C5 122.28(17) . . ?
N1 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C39 C7 C8 118.85(16) . . ?
C39 C7 N1 122.37(16) . . ?
C8 C7 N1 118.56(16) . . ?
O1 C8 C36 123.15(16) . . ?
O1 C8 C7 115.39(15) . . ?
C36 C8 C7 121.44(16) . . ?
O1 C9 C33 123.03(16) . . ?
O1 C9 C10 115.40(16) . . ?
C33 C9 C10 121.56(17) . . ?
C9 C10 C30 119.21(17) . . ?
C9 C10 N2 117.54(16) . . ?
C30 C10 N2 123.00(17) . . ?
N2 C11 C12 121.73(18) . . ?
N2 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C13 C12 C25 120.73(17) . . ?
C13 C12 C11 118.66(17) . . ?
C25 C12 C11 120.48(18) . . ?
C14 C13 C12 121.06(18) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C23 116.90(18) . . ?
C13 C14 C15 122.90(17) . . ?
C23 C14 C15 120.17(16) . . ?
C16 C15 C14 113.98(18) . . ?
C16 C15 C22 108.2(2) . . ?
C14 C15 C22 108.82(19) . . ?
C16 C15 C21 107.3(2) . . ?
C14 C15 C21 110.88(17) . . ?
C22 C15 C21 107.4(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C22 H22A 109.5 . . ?
C15 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C15 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C53 C18 C17 107.68(16) . . ?
C53 C18 C52 107.37(16) . . ?
C17 C18 C52 109.52(17) . . ?
C53 C18 C19 111.03(16) . . ?
C17 C18 C19 110.49(15) . . ?
C52 C18 C19 110.65(15) . . ?
C49 C19 C20 116.62(16) . . ?
C49 C19 C18 121.94(16) . . ?
C20 C19 C18 121.44(16) . . ?
O2 C20 C5 120.52(16) . . ?
O2 C20 C19 119.31(16) . . ?
C5 C20 C19 120.15(17) . . ?
C24 C23 C14 125.00(17) . . ?
C24 C23 H23 117.5 . . ?
C14 C23 H23 117.5 . . ?
C23 C24 C25 116.48(17) . . ?
C23 C24 C26 122.22(16) . . ?
C25 C24 C26 121.30(17) . . ?
O3 C25 C12 121.07(17) . . ?
O3 C25 C24 119.12(17) . . ?
C12 C25 C24 119.80(17) . . ?
C28 C26 C27 108.10(17) . . ?
C28 C26 C24 111.72(16) . . ?
C27 C26 C24 109.41(16) . . ?
C28 C26 C29 107.33(17) . . ?
C27 C26 C29 109.77(17) . . ?
C24 C26 C29 110.45(15) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C10 121.12(17) . . ?
C31 C30 H30 119.4 . . ?
C10 C30 H30 119.4 . . ?
C30 C31 C32 117.44(16) . . ?
C30 C31 C45 123.27(16) . . ?
C32 C31 C45 119.28(16) . . ?
C33 C32 C31 123.17(17) . . ?
C33 C32 H32 118.4 . . ?
C31 C32 H32 118.4 . . ?
C9 C33 C32 117.44(16) . . ?
C9 C33 C34 120.11(16) . . ?
C32 C33 C34 122.23(16) . . ?
C44 C34 C36 111.43(16) . . ?
C44 C34 C33 110.83(16) . . ?
C36 C34 C33 109.02(14) . . ?
C44 C34 C35 109.09(18) . . ?
C36 C34 C35 108.28(16) . . ?
C33 C34 C35 108.09(15) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C8 C36 C37 117.79(16) . . ?
C8 C36 C34 120.18(16) . . ?
C37 C36 C34 121.89(16) . . ?
C36 C37 C38 122.88(17) . . ?
C36 C37 H37 118.6 . . ?
C38 C37 H37 118.6 . . ?
C37 C38 C39 117.41(16) . . ?
C37 C38 C40 120.05(16) . . ?
C39 C38 C40 122.50(16) . . ?
C7 C39 C38 121.62(16) . . ?
C7 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C43 C40 C42 110.07(19) . . ?
C43 C40 C38 112.23(17) . . ?
C42 C40 C38 108.60(17) . . ?
C43 C40 C41 106.60(18) . . ?
C42 C40 C41 108.3(2) . . ?
C38 C40 C41 110.94(16) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C34 C44 H44A 109.5 . . ?
C34 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C34 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C48 C45 C47 108.44(17) . . ?
C48 C45 C46 108.25(17) . . ?
C47 C45 C46 109.20(16) . . ?
C48 C45 C31 112.11(16) . . ?
C47 C45 C31 108.96(16) . . ?
C46 C45 C31 109.83(16) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C19 C49 C3 124.89(16) . . ?
C19 C49 H49 117.6 . . ?
C3 C49 H49 117.6 . . ?
C2 C50 H50A 109.5 . . ?
C2 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C2 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C2 C51 H51A 109.5 . . ?
C2 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C2 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C18 C52 H52A 109.5 . . ?
C18 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C18 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C18 C53 H53A 109.5 . . ?
C18 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C18 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 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
C51 C2 C3 C4 -3.0(3) . . . . ?
C50 C2 C3 C4 116.6(2) . . . . ?
C1 C2 C3 C4 -123.2(2) . . . . ?
C51 C2 C3 C49 178.24(17) . . . . ?
C50 C2 C3 C49 -62.1(2) . . . . ?
C1 C2 C3 C49 58.1(2) . . . . ?
C49 C3 C4 C5 -1.9(3) . . . . ?
C2 C3 C4 C5 179.34(17) . . . . ?
C3 C4 C5 C20 -1.4(3) . . . . ?
C3 C4 C5 C6 174.79(17) . . . . ?
C7 N1 C6 C5 171.84(16) . . . . ?
C4 C5 C6 N1 176.64(17) . . . . ?
C20 C5 C6 N1 -7.2(3) . . . . ?
C6 N1 C7 C39 -52.5(3) . . . . ?
C6 N1 C7 C8 132.89(19) . . . . ?
C9 O1 C8 C36 -18.9(3) . . . . ?
C9 O1 C8 C7 162.67(16) . . . . ?
C39 C7 C8 O1 178.33(16) . . . . ?
N1 C7 C8 O1 -6.8(3) . . . . ?
C39 C7 C8 C36 -0.1(3) . . . . ?
N1 C7 C8 C36 174.73(17) . . . . ?
C8 O1 C9 C33 18.5(3) . . . . ?
C8 O1 C9 C10 -161.66(17) . . . . ?
O1 C9 C10 C30 -178.20(17) . . . . ?
C33 C9 C10 C30 1.7(3) . . . . ?
O1 C9 C10 N2 -3.7(3) . . . . ?
C33 C9 C10 N2 176.15(17) . . . . ?
C11 N2 C10 C9 138.79(19) . . . . ?
C11 N2 C10 C30 -46.9(3) . . . . ?
C10 N2 C11 C12 173.77(17) . . . . ?
N2 C11 C12 C13 -178.72(18) . . . . ?
N2 C11 C12 C25 -2.7(3) . . . . ?
C25 C12 C13 C14 -1.7(3) . . . . ?
C11 C12 C13 C14 174.24(17) . . . . ?
C12 C13 C14 C23 0.2(3) . . . . ?
C12 C13 C14 C15 -177.89(17) . . . . ?
C13 C14 C15 C16 -5.0(3) . . . . ?
C23 C14 C15 C16 177.0(2) . . . . ?
C13 C14 C15 C22 115.9(2) . . . . ?
C23 C14 C15 C22 -62.1(2) . . . . ?
C13 C14 C15 C21 -126.2(2) . . . . ?
C23 C14 C15 C21 55.7(3) . . . . ?
C53 C18 C19 C49 1.5(2) . . . . ?
C17 C18 C19 C49 -117.9(2) . . . . ?
C52 C18 C19 C49 120.62(19) . . . . ?
C53 C18 C19 C20 -177.96(17) . . . . ?
C17 C18 C19 C20 62.6(2) . . . . ?
C52 C18 C19 C20 -58.8(2) . . . . ?
C4 C5 C20 O2 -177.54(17) . . . . ?
C6 C5 C20 O2 6.4(3) . . . . ?
C4 C5 C20 C19 4.1(3) . . . . ?
C6 C5 C20 C19 -171.92(17) . . . . ?
C49 C19 C20 O2 178.27(16) . . . . ?
C18 C19 C20 O2 -2.2(3) . . . . ?
C49 C19 C20 C5 -3.4(2) . . . . ?
C18 C19 C20 C5 176.11(16) . . . . ?
C13 C14 C23 C24 1.2(3) . . . . ?
C15 C14 C23 C24 179.35(17) . . . . ?
C14 C23 C24 C25 -1.0(3) . . . . ?
C14 C23 C24 C26 -179.92(17) . . . . ?
C13 C12 C25 O3 -178.90(17) . . . . ?
C11 C12 C25 O3 5.2(3) . . . . ?
C13 C12 C25 C24 1.9(3) . . . . ?
C11 C12 C25 C24 -173.96(17) . . . . ?
C23 C24 C25 O3 -179.78(16) . . . . ?
C26 C24 C25 O3 -0.8(3) . . . . ?
C23 C24 C25 C12 -0.6(3) . . . . ?
C26 C24 C25 C12 178.35(17) . . . . ?
C23 C24 C26 C28 -1.2(3) . . . . ?
C25 C24 C26 C28 179.88(17) . . . . ?
C23 C24 C26 C27 118.5(2) . . . . ?
C25 C24 C26 C27 -60.4(2) . . . . ?
C23 C24 C26 C29 -120.6(2) . . . . ?
C25 C24 C26 C29 60.5(2) . . . . ?
C9 C10 C30 C31 -0.2(3) . . . . ?
N2 C10 C30 C31 -174.41(18) . . . . ?
C10 C30 C31 C32 -1.8(3) . . . . ?
C10 C30 C31 C45 177.02(18) . . . . ?
C30 C31 C32 C33 2.5(3) . . . . ?
C45 C31 C32 C33 -176.30(17) . . . . ?
O1 C9 C33 C32 178.88(17) . . . . ?
C10 C9 C33 C32 -1.0(3) . . . . ?
O1 C9 C33 C34 4.3(3) . . . . ?
C10 C9 C33 C34 -175.58(17) . . . . ?
C31 C32 C33 C9 -1.2(3) . . . . ?
C31 C32 C33 C34 173.31(18) . . . . ?
C9 C33 C34 C44 -146.91(19) . . . . ?
C32 C33 C34 C44 38.7(2) . . . . ?
C9 C33 C34 C36 -23.9(2) . . . . ?
C32 C33 C34 C36 161.72(17) . . . . ?
C9 C33 C34 C35 93.6(2) . . . . ?
C32 C33 C34 C35 -80.8(2) . . . . ?
O1 C8 C36 C37 -179.18(17) . . . . ?
C7 C8 C36 C37 -0.9(3) . . . . ?
O1 C8 C36 C34 -3.5(3) . . . . ?
C7 C8 C36 C34 174.83(17) . . . . ?
C44 C34 C36 C8 146.19(19) . . . . ?
C33 C34 C36 C8 23.5(2) . . . . ?
C35 C34 C36 C8 -93.8(2) . . . . ?
C44 C34 C36 C37 -38.3(3) . . . . ?
C33 C34 C36 C37 -160.92(17) . . . . ?
C35 C34 C36 C37 81.7(2) . . . . ?
C8 C36 C37 C38 1.4(3) . . . . ?
C34 C36 C37 C38 -174.18(18) . . . . ?
C36 C37 C38 C39 -1.0(3) . . . . ?
C36 C37 C38 C40 -178.58(18) . . . . ?
C8 C7 C39 C38 0.6(3) . . . . ?
N1 C7 C39 C38 -174.04(17) . . . . ?
C37 C38 C39 C7 -0.1(3) . . . . ?
C40 C38 C39 C7 177.47(17) . . . . ?
C37 C38 C40 C43 -164.28(19) . . . . ?
C39 C38 C40 C43 18.3(3) . . . . ?
C37 C38 C40 C42 73.8(2) . . . . ?
C39 C38 C40 C42 -103.7(2) . . . . ?
C37 C38 C40 C41 -45.2(3) . . . . ?
C39 C38 C40 C41 137.4(2) . . . . ?
C30 C31 C45 C48 -7.7(3) . . . . ?
C32 C31 C45 C48 171.11(18) . . . . ?
C30 C31 C45 C47 112.4(2) . . . . ?
C32 C31 C45 C47 -68.9(2) . . . . ?
C30 C31 C45 C46 -128.0(2) . . . . ?
C32 C31 C45 C46 50.7(2) . . . . ?
C20 C19 C49 C3 0.0(3) . . . . ?
C18 C19 C49 C3 -179.51(16) . . . . ?
C4 C3 C49 C19 2.7(3) . . . . ?
C2 C3 C49 C19 -178.53(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.57
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.322
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.066
####################################################################### 
# 
# 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_sg716full
_database_code_depnum_ccdc_archive 'CCDC 1554335'
_audit_update_record             
;
2017-06-14 deposited with the CCDC.
2017-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H94 N2 O4 Zn'
_chemical_formula_weight         1092.84

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'
Zn Zn 0.2839 1.4301 '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   Cc

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

_cell_length_a                   29.7214(18)
_cell_length_b                   22.1597(18)
_cell_length_c                   10.3440(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.183(4)
_cell_angle_gamma                90.00
_cell_volume                     6434.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8612
_cell_measurement_theta_min      1.17
_cell_measurement_theta_max      25.39

_exptl_crystal_description       plates
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2360
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9385
_exptl_absorpt_correction_T_max  0.9747
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  BrukerApex2
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            66138
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_sigmaI/netI    0.0813
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.17
_diffrn_reflns_theta_max         25.39
_reflns_number_total             10919
_reflns_number_gt                8612
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0786P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.005(10)
_refine_ls_number_reflns         10919
_refine_ls_number_parameters     769
_refine_ls_number_restraints     1270
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1307
_refine_ls_wR_factor_gt          0.1219
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      0.965
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.77217(13) 0.73413(17) 0.8521(4) 0.0163(8) Uani 1 1 d U . .
C2 C 0.77692(13) 0.82850(16) 0.7617(4) 0.0170(8) Uani 1 1 d U . .
Zn1 Zn 0.876755(16) 0.762246(17) 0.86672(3) 0.01639(12) Uani 1 1 d U A .
O2 O 0.79788(8) 0.78712(11) 0.8629(2) 0.0157(6) Uani 1 1 d U . .
N1 N 0.85540(11) 0.83846(14) 0.7530(3) 0.0183(7) Uani 1 1 d U . .
C3 C 0.72259(13) 0.73516(18) 0.8081(4) 0.0191(8) Uani 1 1 d U . .
C4 C 0.69782(13) 0.79572(19) 0.7724(4) 0.0259(9) Uani 1 1 d U . .
C5 C 0.64752(15) 0.7880(2) 0.6702(5) 0.0411(12) Uani 1 1 d U . .
H5A H 0.6494 0.7709 0.5847 0.062 Uiso 1 1 calc R . .
H5B H 0.6317 0.8274 0.6516 0.062 Uiso 1 1 calc R . .
H5C H 0.6293 0.7608 0.7087 0.062 Uiso 1 1 calc R . .
C6 C 0.72802(14) 0.83589(18) 0.7136(4) 0.0214(9) Uani 1 1 d U . .
C7 C 0.71052(15) 0.87859(19) 0.6103(4) 0.0274(10) Uani 1 1 d U . .
H7 H 0.6771 0.8851 0.5751 0.033 Uiso 1 1 calc R . .
C8 C 0.73963(15) 0.91196(18) 0.5564(4) 0.0261(9) Uani 1 1 d U . .
C9 C 0.71645(19) 0.9555(2) 0.4382(5) 0.0426(12) Uani 1 1 d U . .
C10 C 0.6846(2) 0.9194(3) 0.3153(6) 0.0714(18) Uani 1 1 d U . .
H10A H 0.6687 0.9471 0.2405 0.107 Uiso 1 1 calc R . .
H10B H 0.6606 0.8971 0.3425 0.107 Uiso 1 1 calc R . .
H10C H 0.7042 0.8908 0.2847 0.107 Uiso 1 1 calc R . .
C11 C 0.7523(2) 0.9888(3) 0.3965(7) 0.087(2) Uani 1 1 d U . .
H11A H 0.7725 1.0124 0.4742 0.131 Uiso 1 1 calc R . .
H11B H 0.7362 1.0161 0.3208 0.131 Uiso 1 1 calc R . .
H11C H 0.7721 0.9602 0.3667 0.131 Uiso 1 1 calc R . .
C12 C 0.6816(3) 0.9969(3) 0.4731(7) 0.097(3) Uani 1 1 d U . .
H12A H 0.6991 1.0289 0.5346 0.145 Uiso 1 1 calc R . .
H12B H 0.6630 0.9737 0.5183 0.145 Uiso 1 1 calc R . .
H12C H 0.6601 1.0150 0.3890 0.145 Uiso 1 1 calc R . .
C13 C 0.78851(15) 0.90157(17) 0.6071(4) 0.0243(9) Uani 1 1 d U . .
H13 H 0.8090 0.9239 0.5711 0.029 Uiso 1 1 calc R . .
C14 C 0.80804(13) 0.85920(17) 0.7094(4) 0.0203(9) Uani 1 1 d U . .
C15 C 0.69504(17) 0.8249(2) 0.9045(4) 0.0345(11) Uani 1 1 d U . .
H15A H 0.6769 0.7987 0.9457 0.052 Uiso 1 1 calc R . .
H15B H 0.6791 0.8642 0.8829 0.052 Uiso 1 1 calc R . .
H15C H 0.7273 0.8306 0.9691 0.052 Uiso 1 1 calc R . .
C16 C 0.70024(14) 0.67994(19) 0.8084(4) 0.0250(9) Uani 1 1 d U . .
H16 H 0.6665 0.6788 0.7816 0.030 Uiso 1 1 calc R . .
C17 C 0.72575(14) 0.62596(18) 0.8466(4) 0.0232(9) Uani 1 1 d U A .
C18 C 0.69866(16) 0.5669(2) 0.8428(5) 0.0321(11) Uani 1 1 d U . .
C19 C 0.6959(6) 0.5319(7) 0.7147(14) 0.043(4) Uiso 0.35 1 d PU A 3
H19A H 0.7282 0.5210 0.7170 0.065 Uiso 0.35 1 calc PR A 3
H19B H 0.6807 0.5569 0.6340 0.065 Uiso 0.35 1 calc PR A 3
H19C H 0.6772 0.4951 0.7102 0.065 Uiso 0.35 1 calc PR A 3
C21 C 0.7319(5) 0.5231(6) 0.9667(14) 0.028(3) Uiso 0.35 1 d PU A 3
H21A H 0.7160 0.4842 0.9639 0.042 Uiso 0.35 1 calc PR A 3
H21B H 0.7367 0.5425 1.0553 0.042 Uiso 0.35 1 calc PR A 3
H21C H 0.7629 0.5166 0.9543 0.042 Uiso 0.35 1 calc PR A 3
C69 C 0.6635(3) 0.5598(4) 0.6932(8) 0.049(2) Uani 0.65 1 d PU A 4
H69A H 0.6815 0.5597 0.6291 0.073 Uiso 0.65 1 calc PR A 4
H69B H 0.6409 0.5935 0.6717 0.073 Uiso 0.65 1 calc PR A 4
H69C H 0.6460 0.5217 0.6852 0.073 Uiso 0.65 1 calc PR A 4
C71 C 0.7286(3) 0.5147(3) 0.8767(12) 0.055(2) Uani 0.65 1 d PU A 4
H71A H 0.7500 0.5179 0.9715 0.083 Uiso 0.65 1 calc PR A 4
H71B H 0.7475 0.5120 0.8152 0.083 Uiso 0.65 1 calc PR A 4
H71C H 0.7088 0.4785 0.8667 0.083 Uiso 0.65 1 calc PR A 4
C20 C 0.6646(2) 0.5742(2) 0.9218(7) 0.0601(16) Uani 1 1 d U A .
H20A H 0.6469 0.5365 0.9180 0.090 Uiso 1 1 calc R . .
H20B H 0.6422 0.6069 0.8816 0.090 Uiso 1 1 calc R . .
H20C H 0.6824 0.5839 1.0174 0.090 Uiso 1 1 calc R . .
C22 C 0.77511(13) 0.62778(18) 0.8850(4) 0.0191(9) Uani 1 1 d U . .
H22 H 0.7929 0.5915 0.9096 0.023 Uiso 1 1 calc R A .
C23 C 0.79870(12) 0.68151(16) 0.8878(3) 0.0144(8) Uani 1 1 d U A .
N2 N 0.84872(10) 0.69057(14) 0.9313(3) 0.0156(7) Uani 1 1 d U . .
C24 C 0.87717(13) 0.65651(17) 1.0247(4) 0.0171(8) Uani 1 1 d U A .
H24 H 0.8641 0.6200 1.0451 0.020 Uiso 1 1 calc R . .
C25 C 0.92617(12) 0.66803(17) 1.1003(4) 0.0169(8) Uani 1 1 d U . .
C26 C 0.94657(14) 0.72733(17) 1.1169(4) 0.0190(9) Uani 1 1 d U A .
O4 O 0.92370(9) 0.77346(11) 1.0462(3) 0.0211(6) Uani 1 1 d U . .
C27 C 0.99206(14) 0.73482(18) 1.2164(4) 0.0228(9) Uani 1 1 d U . .
C28 C 1.01680(14) 0.6836(2) 1.2785(4) 0.0251(10) Uani 1 1 d U A .
H28 H 1.0482 0.6890 1.3404 0.030 Uiso 1 1 calc R . .
C29 C 0.99905(14) 0.62447(19) 1.2569(4) 0.0232(9) Uani 1 1 d U . .
C30 C 1.02991(16) 0.5703(2) 1.3218(5) 0.0359(11) Uani 1 1 d U A .
C31 C 0.9941(5) 0.5257(6) 1.3805(14) 0.040(4) Uiso 0.40 1 d PU A 5
H31A H 0.9644 0.5176 1.3060 0.061 Uiso 0.40 1 calc PR A 5
H31B H 0.9870 0.5463 1.4554 0.061 Uiso 0.40 1 calc PR A 5
H31C H 1.0104 0.4875 1.4139 0.061 Uiso 0.40 1 calc PR A 5
C73 C 1.0426(5) 0.5372(7) 1.2243(14) 0.044(4) Uiso 0.40 1 d PU A 5
H73A H 1.0698 0.5111 1.2705 0.066 Uiso 0.40 1 calc PR A 5
H73B H 1.0514 0.5649 1.1628 0.066 Uiso 0.40 1 calc PR A 5
H73C H 1.0156 0.5123 1.1713 0.066 Uiso 0.40 1 calc PR A 5
C33 C 1.0658(3) 0.5601(4) 1.2316(8) 0.0350(18) Uani 0.60 1 d PU A 6
H33A H 1.0867 0.5255 1.2681 0.052 Uiso 0.60 1 calc PR A 6
H33B H 1.0852 0.5964 1.2370 0.052 Uiso 0.60 1 calc PR A 6
H33C H 1.0469 0.5524 1.1358 0.052 Uiso 0.60 1 calc PR A 6
C75 C 1.0040(3) 0.5127(4) 1.3076(11) 0.054(3) Uani 0.60 1 d PU A 6
H75A H 0.9903 0.5023 1.2104 0.080 Uiso 0.60 1 calc PR A 6
H75B H 0.9784 0.5166 1.3473 0.080 Uiso 0.60 1 calc PR A 6
H75C H 1.0260 0.4808 1.3556 0.080 Uiso 0.60 1 calc PR A 6
C32 C 1.06474(19) 0.5834(3) 1.4615(5) 0.0520(14) Uani 1 1 d U . .
H32A H 1.0839 0.5474 1.4969 0.078 Uiso 1 1 calc R A .
H32B H 1.0473 0.5949 1.5234 0.078 Uiso 1 1 calc R . .
H32C H 1.0857 0.6166 1.4552 0.078 Uiso 1 1 calc R . .
C34 C 0.95317(14) 0.61817(18) 1.1731(4) 0.0211(9) Uani 1 1 d U A .
H34 H 0.9387 0.5794 1.1627 0.025 Uiso 1 1 calc R . .
C35 C 1.01352(15) 0.7977(2) 1.2517(4) 0.0286(10) Uani 1 1 d U A .
C36 C 0.97912(16) 0.8374(2) 1.2993(5) 0.0376(11) Uani 1 1 d U . .
H36A H 0.9479 0.8385 1.2275 0.056 Uiso 1 1 calc R A .
H36B H 0.9919 0.8785 1.3173 0.056 Uiso 1 1 calc R . .
H36C H 0.9758 0.8205 1.3831 0.056 Uiso 1 1 calc R . .
C37 C 1.02223(17) 0.8264(2) 1.1281(5) 0.0390(12) Uani 1 1 d U . .
H37A H 0.9921 0.8290 1.0522 0.059 Uiso 1 1 calc R A .
H37B H 1.0448 0.8017 1.1004 0.059 Uiso 1 1 calc R . .
H37C H 1.0354 0.8670 1.1522 0.059 Uiso 1 1 calc R . .
C38 C 1.06162(16) 0.7965(2) 1.3697(5) 0.0411(12) Uani 1 1 d U . .
H38A H 1.0737 0.8378 1.3901 0.062 Uiso 1 1 calc R A .
H38B H 1.0846 0.7722 1.3425 0.062 Uiso 1 1 calc R . .
H38C H 1.0571 0.7788 1.4513 0.062 Uiso 1 1 calc R . .
C39 C 0.88884(15) 0.86739(17) 0.7225(4) 0.0220(9) Uani 1 1 d U . .
H39 H 0.8815 0.9070 0.6864 0.026 Uiso 1 1 calc R . .
C40 C 0.93543(14) 0.84506(18) 0.7383(4) 0.0222(9) Uani 1 1 d U . .
C41 C 0.96865(15) 0.88906(19) 0.7334(4) 0.0260(9) Uani 1 1 d U . .
H41 H 0.9594 0.9303 0.7233 0.031 Uiso 1 1 calc R . .
C42 C 1.01475(15) 0.8736(2) 0.7430(4) 0.0283(10) Uani 1 1 d U B .
C43 C 1.02545(15) 0.81210(19) 0.7514(4) 0.0265(10) Uani 1 1 d U . .
H43 H 1.0570 0.8011 0.7574 0.032 Uiso 1 1 calc R . .
C44 C 0.99444(14) 0.76598(19) 0.7520(4) 0.0231(9) Uani 1 1 d U . .
C45 C 0.94776(13) 0.78244(18) 0.7487(4) 0.0196(9) Uani 1 1 d U A .
O3 O 0.91612(9) 0.74084(11) 0.7519(3) 0.0217(6) Uani 1 1 d U . .
C46 C 1.01046(14) 0.69913(19) 0.7641(4) 0.0263(9) Uani 1 1 d U . .
C47 C 1.00747(17) 0.6712(2) 0.8970(5) 0.0353(11) Uani 1 1 d U . .
H47A H 0.9746 0.6733 0.8972 0.053 Uiso 1 1 calc R . .
H47B H 1.0283 0.6935 0.9758 0.053 Uiso 1 1 calc R . .
H47C H 1.0176 0.6289 0.9028 0.053 Uiso 1 1 calc R . .
C48 C 1.06215(14) 0.6924(2) 0.7684(5) 0.0355(11) Uani 1 1 d U . .
H48A H 1.0709 0.6495 0.7761 0.053 Uiso 1 1 calc R . .
H48B H 1.0831 0.7143 0.8476 0.053 Uiso 1 1 calc R . .
H48C H 1.0656 0.7089 0.6843 0.053 Uiso 1 1 calc R . .
C49 C 0.97996(15) 0.6635(2) 0.6423(5) 0.0324(11) Uani 1 1 d U . .
H49A H 0.9916 0.6218 0.6488 0.049 Uiso 1 1 calc R . .
H49B H 0.9816 0.6819 0.5578 0.049 Uiso 1 1 calc R . .
H49C H 0.9469 0.6635 0.6412 0.049 Uiso 1 1 calc R . .
C50 C 1.05290(17) 0.9215(2) 0.7499(5) 0.0408(12) Uani 1 1 d U . .
C51 C 1.0367(3) 0.9843(4) 0.7340(9) 0.0408(19) Uani 0.60 1 d PU B 1
H51A H 1.0171 0.9919 0.7923 0.061 Uiso 0.60 1 calc PR B 1
H51B H 1.0177 0.9918 0.6382 0.061 Uiso 0.60 1 calc PR B 1
H51C H 1.0644 1.0113 0.7609 0.061 Uiso 0.60 1 calc PR B 1
C52 C 1.0964(3) 0.9113(4) 0.8887(9) 0.0424(19) Uani 0.60 1 d PU B 1
H52A H 1.1092 0.8705 0.8895 0.064 Uiso 0.60 1 calc PR B 1
H52B H 1.0853 0.9164 0.9673 0.064 Uiso 0.60 1 calc PR B 1
H52C H 1.1215 0.9409 0.8943 0.064 Uiso 0.60 1 calc PR B 1
C53 C 1.0769(3) 0.9058(4) 0.6350(9) 0.047(2) Uani 0.60 1 d PU B 1
H53A H 1.1051 0.9312 0.6487 0.070 Uiso 0.60 1 calc PR B 1
H53B H 1.0539 0.9133 0.5439 0.070 Uiso 0.60 1 calc PR B 1
H53C H 1.0864 0.8632 0.6427 0.070 Uiso 0.60 1 calc PR B 1
C82 C 1.0483(5) 0.9684(6) 0.8661(15) 0.051(3) Uani 0.40 1 d PU B 2
H82A H 1.0430 0.9458 0.9412 0.077 Uiso 0.40 1 calc PR B 2
H82B H 1.0215 0.9957 0.8256 0.077 Uiso 0.40 1 calc PR B 2
H82C H 1.0778 0.9919 0.9014 0.077 Uiso 0.40 1 calc PR B 2
C80 C 1.1003(5) 0.8999(7) 0.7811(18) 0.060(4) Uani 0.40 1 d PU B 2
H80A H 1.1221 0.9342 0.7913 0.090 Uiso 0.40 1 calc PR B 2
H80B H 1.1024 0.8738 0.7067 0.090 Uiso 0.40 1 calc PR B 2
H80C H 1.1092 0.8769 0.8666 0.090 Uiso 0.40 1 calc PR B 2
C81 C 1.0337(5) 0.9615(7) 0.6188(15) 0.061(4) Uani 0.40 1 d PU B 2
H81A H 1.0523 0.9989 0.6317 0.092 Uiso 0.40 1 calc PR B 2
H81B H 1.0002 0.9713 0.6026 0.092 Uiso 0.40 1 calc PR B 2
H81C H 1.0367 0.9395 0.5398 0.092 Uiso 0.40 1 calc PR B 2
C54 C 0.8777(2) 0.72886(18) 0.3617(7) 0.0361(10) Uani 1 1 d U . .
H54A H 0.8808 0.6876 0.3318 0.054 Uiso 1 1 calc R . .
H54B H 0.8961 0.7330 0.4591 0.054 Uiso 1 1 calc R . .
H54C H 0.8898 0.7573 0.3084 0.054 Uiso 1 1 calc R . .
C55 C 0.82548(16) 0.74230(19) 0.3394(4) 0.0288(10) Uani 1 1 d U . .
C56 C 0.80590(14) 0.69508(18) 0.4269(4) 0.0225(9) Uani 1 1 d U . .
C57 C 0.82687(14) 0.63222(19) 0.4202(4) 0.0236(9) Uani 1 1 d U . .
C58 C 0.85534(14) 0.60435(19) 0.5420(4) 0.0275(10) Uani 1 1 d U . .
H58 H 0.8610 0.6243 0.6272 0.033 Uiso 1 1 calc R . .
C59 C 0.87537(15) 0.5473(2) 0.5382(5) 0.0365(11) Uani 1 1 d U . .
H59 H 0.8943 0.5289 0.6212 0.044 Uiso 1 1 calc R . .
C60 C 0.86804(16) 0.5177(2) 0.4161(5) 0.0381(11) Uani 1 1 d U . .
H60 H 0.8820 0.4793 0.4143 0.046 Uiso 1 1 calc R . .
C61 C 0.82004(16) 0.60017(18) 0.3004(4) 0.0293(10) Uani 1 1 d U . .
H61 H 0.8006 0.6172 0.2164 0.035 Uiso 1 1 calc R . .
C62 C 0.84055(17) 0.5441(2) 0.2982(5) 0.0359(11) Uani 1 1 d U . .
H62 H 0.8353 0.5240 0.2134 0.043 Uiso 1 1 calc R . .
C63 C 0.75021(15) 0.6895(2) 0.3965(4) 0.0283(10) Uani 1 1 d U . .
C64 C 0.74239(15) 0.6525(2) 0.5107(5) 0.0330(11) Uani 1 1 d U . .
H64A H 0.7563 0.6737 0.5980 0.049 Uiso 1 1 calc R . .
H64B H 0.7577 0.6130 0.5154 0.049 Uiso 1 1 calc R . .
H64C H 0.7081 0.6470 0.4926 0.049 Uiso 1 1 calc R . .
C65 C 0.72640(17) 0.7502(2) 0.3961(5) 0.0417(12) Uani 1 1 d U . .
H65A H 0.6941 0.7439 0.3993 0.063 Uiso 1 1 calc R . .
H65B H 0.7247 0.7723 0.3125 0.063 Uiso 1 1 calc R . .
H65C H 0.7450 0.7736 0.4762 0.063 Uiso 1 1 calc R . .
C66 C 0.72232(16) 0.6578(2) 0.2604(5) 0.0391(12) Uani 1 1 d U . .
H66A H 0.6882 0.6581 0.2485 0.059 Uiso 1 1 calc R . .
H66B H 0.7333 0.6160 0.2625 0.059 Uiso 1 1 calc R . .
H66C H 0.7278 0.6792 0.1839 0.059 Uiso 1 1 calc R . .
C67 C 0.7994(2) 0.7418(2) 0.1862(4) 0.0400(12) Uani 1 1 d U . .
H67A H 0.8145 0.7704 0.1413 0.060 Uiso 1 1 calc R . .
H67B H 0.7661 0.7535 0.1684 0.060 Uiso 1 1 calc R . .
H67C H 0.8006 0.7012 0.1502 0.060 Uiso 1 1 calc R . .
C68 C 0.82368(18) 0.8079(2) 0.3874(5) 0.0385(11) Uani 1 1 d U . .
H68A H 0.8393 0.8346 0.3394 0.058 Uiso 1 1 calc R . .
H68B H 0.8402 0.8106 0.4862 0.058 Uiso 1 1 calc R . .
H68C H 0.7904 0.8203 0.3669 0.058 Uiso 1 1 calc R . .
O1 O 0.82288(9) 0.71580(13) 0.5660(3) 0.0239(6) Uani 1 1 d U . .
H1 H 0.8517 0.7257 0.5868 0.036 Uiso 1 1 calc R . .
C93 C 0.8868(4) 0.0164(5) 0.6460(13) 0.065(3) Uiso 0.50 1 d PU . .
C90 C 0.8902(5) 0.0207(7) 0.9032(15) 0.086(4) Uiso 0.50 1 d PU . .
C91 C 0.8760(5) 0.0495(7) 0.7531(15) 0.088(4) Uiso 0.50 1 d PU . .
C92 C 0.8865(6) 0.0406(7) 0.5117(16) 0.094(5) Uiso 0.50 1 d PU . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.386(4) . ?
C1 C23 1.388(5) . ?
C1 C3 1.392(5) . ?
C2 O2 1.377(4) . ?
C2 C6 1.383(5) . ?
C2 C14 1.393(5) . ?
Zn1 O4 1.938(3) . ?
Zn1 O3 1.979(3) . ?
Zn1 N2 2.007(3) . ?
Zn1 N1 2.037(3) . ?
Zn1 O2 2.396(2) . ?
N1 C39 1.306(5) . ?
N1 C14 1.407(5) . ?
C3 C16 1.393(6) . ?
C3 C4 1.517(6) . ?
C4 C6 1.526(6) . ?
C4 C5 1.531(6) . ?
C4 C15 1.538(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.394(6) . ?
C7 C8 1.387(6) . ?
C7 H7 0.9500 . ?
C8 C13 1.392(6) . ?
C8 C9 1.531(6) . ?
C9 C11 1.474(8) . ?
C9 C12 1.514(8) . ?
C9 C10 1.537(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.391(5) . ?
C13 H13 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.402(6) . ?
C16 H16 0.9500 . ?
C17 C22 1.389(5) . ?
C17 C18 1.531(6) . ?
C18 C71 1.430(9) . ?
C18 C20 1.505(7) . ?
C18 C19 1.515(15) . ?
C18 C69 1.565(9) . ?
C18 C21 1.652(14) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 C23 1.377(5) . ?
C22 H22 0.9500 . ?
C23 N2 1.419(5) . ?
N2 C24 1.296(5) . ?
C24 C25 1.432(5) . ?
C24 H24 0.9500 . ?
C25 C34 1.426(5) . ?
C25 C26 1.434(5) . ?
C26 O4 1.309(4) . ?
C26 C27 1.414(6) . ?
C27 C28 1.390(6) . ?
C27 C35 1.526(6) . ?
C28 C29 1.402(6) . ?
C28 H28 0.9500 . ?
C29 C34 1.362(5) . ?
C29 C30 1.526(6) . ?
C30 C73 1.396(14) . ?
C30 C75 1.473(10) . ?
C30 C32 1.504(6) . ?
C30 C33 1.648(10) . ?
C30 C31 1.704(15) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34 0.9500 . ?
C35 C37 1.525(6) . ?
C35 C38 1.545(6) . ?
C35 C36 1.547(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.428(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.400(5) . ?
C40 C45 1.430(6) . ?
C41 C42 1.384(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.396(6) . ?
C42 C50 1.537(6) . ?
C43 C44 1.377(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.424(6) . ?
C44 C46 1.548(6) . ?
C45 O3 1.325(5) . ?
C46 C49 1.511(6) . ?
C46 C48 1.529(6) . ?
C46 C47 1.537(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C80 1.422(14) . ?
C50 C51 1.464(10) . ?
C50 C81 1.564(14) . ?
C50 C52 1.602(9) . ?
C50 C53 1.613(9) . ?
C50 C82 1.628(13) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C54 C55 1.521(8) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C67 1.518(6) . ?
C55 C68 1.543(6) . ?
C55 C56 1.612(6) . ?
C56 O1 1.435(4) . ?
C56 C57 1.537(6) . ?
C56 C63 1.585(6) . ?
C57 C61 1.384(6) . ?
C57 C58 1.409(5) . ?
C58 C59 1.403(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.376(7) . ?
C59 H59 0.9500 . ?
C60 C62 1.357(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.388(6) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.517(6) . ?
C63 C65 1.519(6) . ?
C63 C66 1.548(6) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
O1 H1 0.8400 . ?
C93 C91 1.450(19) . ?
C93 C92 1.49(2) . ?
C90 C91 1.60(2) . ?
C90 C92 1.79(2) 2 ?
C92 C90 1.79(2) 2_554 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 C23 116.1(3) . . ?
O2 C1 C3 120.6(3) . . ?
C23 C1 C3 123.3(3) . . ?
O2 C2 C6 120.8(3) . . ?
O2 C2 C14 115.3(3) . . ?
C6 C2 C14 123.8(3) . . ?
O4 Zn1 O3 102.96(11) . . ?
O4 Zn1 N2 91.68(11) . . ?
O3 Zn1 N2 113.71(11) . . ?
O4 Zn1 N1 115.91(11) . . ?
O3 Zn1 N1 89.17(12) . . ?
N2 Zn1 N1 139.80(12) . . ?
O4 Zn1 O2 112.27(10) . . ?
O3 Zn1 O2 144.41(10) . . ?
N2 Zn1 O2 71.14(10) . . ?
N1 Zn1 O2 71.46(10) . . ?
C2 O2 C1 113.8(3) . . ?
C2 O2 Zn1 111.2(2) . . ?
C1 O2 Zn1 108.5(2) . . ?
C39 N1 C14 121.5(3) . . ?
C39 N1 Zn1 115.4(3) . . ?
C14 N1 Zn1 123.0(2) . . ?
C16 C3 C1 116.1(3) . . ?
C16 C3 C4 125.7(3) . . ?
C1 C3 C4 118.1(3) . . ?
C3 C4 C6 108.1(3) . . ?
C3 C4 C5 110.8(4) . . ?
C6 C4 C5 111.0(4) . . ?
C3 C4 C15 108.7(3) . . ?
C6 C4 C15 108.6(3) . . ?
C5 C4 C15 109.6(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 C7 116.1(4) . . ?
C2 C6 C4 118.3(3) . . ?
C7 C6 C4 125.6(4) . . ?
C8 C7 C6 123.0(4) . . ?
C8 C7 H7 118.5 . . ?
C6 C7 H7 118.5 . . ?
C7 C8 C13 118.2(4) . . ?
C7 C8 C9 118.7(4) . . ?
C13 C8 C9 123.0(4) . . ?
C11 C9 C12 112.5(6) . . ?
C11 C9 C8 111.8(4) . . ?
C12 C9 C8 110.8(4) . . ?
C11 C9 C10 109.1(5) . . ?
C12 C9 C10 103.2(5) . . ?
C8 C9 C10 109.0(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C8 121.4(4) . . ?
C14 C13 H13 119.3 . . ?
C8 C13 H13 119.3 . . ?
C13 C14 C2 117.4(3) . . ?
C13 C14 N1 126.0(4) . . ?
C2 C14 N1 116.0(3) . . ?
C4 C15 H15A 109.5 . . ?
C4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C3 C16 C17 122.4(3) . . ?
C3 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C22 C17 C16 118.6(4) . . ?
C22 C17 C18 122.0(4) . . ?
C16 C17 C18 119.5(4) . . ?
C71 C18 C20 115.4(5) . . ?
C71 C18 C19 69.6(8) . . ?
C20 C18 C19 132.7(7) . . ?
C71 C18 C17 113.9(4) . . ?
C20 C18 C17 109.6(4) . . ?
C19 C18 C17 109.7(7) . . ?
C71 C18 C69 108.7(6) . . ?
C20 C18 C69 101.4(5) . . ?
C19 C18 C69 42.0(6) . . ?
C17 C18 C69 106.6(4) . . ?
C71 C18 C21 33.9(5) . . ?
C20 C18 C21 88.9(6) . . ?
C19 C18 C21 103.0(8) . . ?
C17 C18 C21 107.9(6) . . ?
C69 C18 C21 138.0(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
C18 C69 H69A 109.5 . . ?
C18 C69 H69B 109.5 . . ?
C18 C69 H69C 109.5 . . ?
C18 C71 H71A 109.5 . . ?
C18 C71 H71B 109.5 . . ?
C18 C71 H71C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C22 C17 120.9(4) . . ?
C23 C22 H22 119.5 . . ?
C17 C22 H22 119.5 . . ?
C22 C23 C1 118.7(3) . . ?
C22 C23 N2 127.0(3) . . ?
C1 C23 N2 114.2(3) . . ?
C24 N2 C23 120.9(3) . . ?
C24 N2 Zn1 117.9(2) . . ?
C23 N2 Zn1 120.8(2) . . ?
N2 C24 C25 126.9(4) . . ?
N2 C24 H24 116.5 . . ?
C25 C24 H24 116.5 . . ?
C34 C25 C24 116.4(3) . . ?
C34 C25 C26 120.3(3) . . ?
C24 C25 C26 122.9(3) . . ?
O4 C26 C27 120.8(3) . . ?
O4 C26 C25 121.8(3) . . ?
C27 C26 C25 117.4(3) . . ?
C26 O4 Zn1 120.9(2) . . ?
C28 C27 C26 118.3(4) . . ?
C28 C27 C35 121.3(4) . . ?
C26 C27 C35 120.4(4) . . ?
C27 C28 C29 125.1(4) . . ?
C27 C28 H28 117.4 . . ?
C29 C28 H28 117.4 . . ?
C34 C29 C28 116.3(4) . . ?
C34 C29 C30 122.1(4) . . ?
C28 C29 C30 121.6(4) . . ?
C73 C30 C75 74.3(8) . . ?
C73 C30 C32 122.1(7) . . ?
C75 C30 C32 115.8(5) . . ?
C73 C30 C29 111.2(7) . . ?
C75 C30 C29 114.8(4) . . ?
C32 C30 C29 113.2(4) . . ?
C73 C30 C33 30.6(6) . . ?
C75 C30 C33 103.9(6) . . ?
C32 C30 C33 101.6(4) . . ?
C29 C30 C33 105.4(4) . . ?
C73 C30 C31 107.6(8) . . ?
C75 C30 C31 33.4(5) . . ?
C32 C30 C31 94.8(6) . . ?
C29 C30 C31 105.0(6) . . ?
C33 C30 C31 136.0(6) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
C30 C73 H73A 109.5 . . ?
C30 C73 H73B 109.5 . . ?
C30 C73 H73C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
C30 C75 H75A 109.5 . . ?
C30 C75 H75B 109.5 . . ?
C30 C75 H75C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C34 C25 121.9(4) . . ?
C29 C34 H34 119.0 . . ?
C25 C34 H34 119.0 . . ?
C37 C35 C27 110.6(3) . . ?
C37 C35 C38 107.6(4) . . ?
C27 C35 C38 112.3(4) . . ?
C37 C35 C36 109.9(4) . . ?
C27 C35 C36 109.2(3) . . ?
C38 C35 C36 107.2(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N1 C39 C40 126.0(4) . . ?
N1 C39 H39 117.0 . . ?
C40 C39 H39 117.0 . . ?
C41 C40 C39 115.0(4) . . ?
C41 C40 C45 120.8(4) . . ?
C39 C40 C45 124.0(3) . . ?
C42 C41 C40 121.2(4) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C41 C42 C43 116.5(4) . . ?
C41 C42 C50 122.0(4) . . ?
C43 C42 C50 121.4(4) . . ?
C44 C43 C42 125.9(4) . . ?
C44 C43 H43 117.1 . . ?
C42 C43 H43 117.1 . . ?
C43 C44 C45 117.2(4) . . ?
C43 C44 C46 121.5(4) . . ?
C45 C44 C46 121.2(3) . . ?
O3 C45 C44 121.0(4) . . ?
O3 C45 C40 120.7(3) . . ?
C44 C45 C40 118.3(3) . . ?
C45 O3 Zn1 114.4(2) . . ?
C49 C46 C48 107.1(3) . . ?
C49 C46 C47 109.9(4) . . ?
C48 C46 C47 106.7(4) . . ?
C49 C46 C44 110.4(3) . . ?
C48 C46 C44 112.0(3) . . ?
C47 C46 C44 110.6(3) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C80 C50 C51 127.6(7) . . ?
C80 C50 C42 116.1(7) . . ?
C51 C50 C42 116.1(5) . . ?
C80 C50 C81 116.0(10) . . ?
C51 C50 C81 49.5(7) . . ?
C42 C50 C81 107.4(6) . . ?
C80 C50 C52 45.6(7) . . ?
C51 C50 C52 111.9(5) . . ?
C42 C50 C52 108.1(4) . . ?
C81 C50 C52 144.5(7) . . ?
C80 C50 C53 56.5(8) . . ?
C51 C50 C53 109.4(5) . . ?
C42 C50 C53 108.3(4) . . ?
C81 C50 C53 66.8(7) . . ?
C52 C50 C53 102.0(6) . . ?
C80 C50 C82 111.4(8) . . ?
C51 C50 C82 51.1(6) . . ?
C42 C50 C82 103.6(5) . . ?
C81 C50 C82 100.6(9) . . ?
C52 C50 C82 70.5(6) . . ?
C53 C50 C82 147.8(6) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
C50 C82 H82A 109.5 . . ?
C50 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C50 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C50 C80 H80A 109.5 . . ?
C50 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C50 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C50 C81 H81A 109.5 . . ?
C50 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C50 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C67 C55 C54 107.6(4) . . ?
C67 C55 C68 106.4(4) . . ?
C54 C55 C68 106.1(4) . . ?
C67 C55 C56 115.2(4) . . ?
C54 C55 C56 109.1(3) . . ?
C68 C55 C56 112.0(3) . . ?
O1 C56 C57 108.7(3) . . ?
O1 C56 C63 103.0(3) . . ?
C57 C56 C63 109.4(3) . . ?
O1 C56 C55 106.4(3) . . ?
C57 C56 C55 109.6(3) . . ?
C63 C56 C55 119.0(3) . . ?
C61 C57 C58 116.4(4) . . ?
C61 C57 C56 124.3(3) . . ?
C58 C57 C56 119.3(4) . . ?
C59 C58 C57 120.3(4) . . ?
C59 C58 H58 119.8 . . ?
C57 C58 H58 119.8 . . ?
C60 C59 C58 121.0(4) . . ?
C60 C59 H59 119.5 . . ?
C58 C59 H59 119.5 . . ?
C62 C60 C59 119.1(4) . . ?
C62 C60 H60 120.4 . . ?
C59 C60 H60 120.4 . . ?
C57 C61 C62 122.5(4) . . ?
C57 C61 H61 118.7 . . ?
C62 C61 H61 118.7 . . ?
C60 C62 C61 120.6(4) . . ?
C60 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C64 C63 C65 106.8(4) . . ?
C64 C63 C66 106.9(4) . . ?
C65 C63 C66 106.8(4) . . ?
C64 C63 C56 107.8(3) . . ?
C65 C63 C56 112.7(4) . . ?
C66 C63 C56 115.4(3) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C55 C67 H67A 109.5 . . ?
C55 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C55 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C55 C68 H68A 109.5 . . ?
C55 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C55 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C56 O1 H1 109.5 . . ?
C91 C93 C92 126.6(13) . . ?
C91 C90 C92 149.3(12) . 2 ?
C93 C91 C90 119.0(12) . . ?
C93 C92 C90 109.2(12) . 2_554 ?

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
C6 C2 O2 C1 37.6(4) . . . . ?
C14 C2 O2 C1 -139.6(3) . . . . ?
C6 C2 O2 Zn1 160.6(3) . . . . ?
C14 C2 O2 Zn1 -16.6(4) . . . . ?
C23 C1 O2 C2 143.4(3) . . . . ?
C3 C1 O2 C2 -36.8(4) . . . . ?
C23 C1 O2 Zn1 19.0(3) . . . . ?
C3 C1 O2 Zn1 -161.2(3) . . . . ?
O4 Zn1 O2 C2 126.2(2) . . . . ?
O3 Zn1 O2 C2 -45.3(3) . . . . ?
N2 Zn1 O2 C2 -149.9(2) . . . . ?
N1 Zn1 O2 C2 15.0(2) . . . . ?
O4 Zn1 O2 C1 -107.9(2) . . . . ?
O3 Zn1 O2 C1 80.6(2) . . . . ?
N2 Zn1 O2 C1 -24.0(2) . . . . ?
N1 Zn1 O2 C1 141.0(2) . . . . ?
O4 Zn1 N1 C39 61.7(3) . . . . ?
O3 Zn1 N1 C39 -42.3(3) . . . . ?
N2 Zn1 N1 C39 -169.6(2) . . . . ?
O2 Zn1 N1 C39 168.1(3) . . . . ?
O4 Zn1 N1 C14 -118.2(3) . . . . ?
O3 Zn1 N1 C14 137.8(3) . . . . ?
N2 Zn1 N1 C14 10.5(4) . . . . ?
O2 Zn1 N1 C14 -11.9(3) . . . . ?
O2 C1 C3 C16 -176.5(3) . . . . ?
C23 C1 C3 C16 3.3(5) . . . . ?
O2 C1 C3 C4 0.1(5) . . . . ?
C23 C1 C3 C4 179.9(3) . . . . ?
C16 C3 C4 C6 -151.1(4) . . . . ?
C1 C3 C4 C6 32.8(5) . . . . ?
C16 C3 C4 C5 -29.2(6) . . . . ?
C1 C3 C4 C5 154.6(4) . . . . ?
C16 C3 C4 C15 91.2(5) . . . . ?
C1 C3 C4 C15 -84.9(4) . . . . ?
O2 C2 C6 C7 -179.4(3) . . . . ?
C14 C2 C6 C7 -2.5(6) . . . . ?
O2 C2 C6 C4 -1.8(5) . . . . ?
C14 C2 C6 C4 175.2(4) . . . . ?
C3 C4 C6 C2 -32.1(5) . . . . ?
C5 C4 C6 C2 -153.9(4) . . . . ?
C15 C4 C6 C2 85.6(4) . . . . ?
C3 C4 C6 C7 145.3(4) . . . . ?
C5 C4 C6 C7 23.5(6) . . . . ?
C15 C4 C6 C7 -97.0(5) . . . . ?
C2 C6 C7 C8 0.5(6) . . . . ?
C4 C6 C7 C8 -177.0(4) . . . . ?
C6 C7 C8 C13 0.8(6) . . . . ?
C6 C7 C8 C9 177.0(4) . . . . ?
C7 C8 C9 C11 178.0(5) . . . . ?
C13 C8 C9 C11 -6.0(7) . . . . ?
C7 C8 C9 C12 51.6(7) . . . . ?
C13 C8 C9 C12 -132.3(5) . . . . ?
C7 C8 C9 C10 -61.3(5) . . . . ?
C13 C8 C9 C10 114.7(5) . . . . ?
C7 C8 C13 C14 -0.3(6) . . . . ?
C9 C8 C13 C14 -176.3(4) . . . . ?
C8 C13 C14 C2 -1.5(5) . . . . ?
C8 C13 C14 N1 169.5(4) . . . . ?
O2 C2 C14 C13 -179.9(3) . . . . ?
C6 C2 C14 C13 3.0(6) . . . . ?
O2 C2 C14 N1 8.2(5) . . . . ?
C6 C2 C14 N1 -168.9(3) . . . . ?
C39 N1 C14 C13 16.1(6) . . . . ?
Zn1 N1 C14 C13 -163.9(3) . . . . ?
C39 N1 C14 C2 -172.7(4) . . . . ?
Zn1 N1 C14 C2 7.2(4) . . . . ?
C1 C3 C16 C17 -1.8(6) . . . . ?
C4 C3 C16 C17 -178.0(4) . . . . ?
C3 C16 C17 C22 -0.3(6) . . . . ?
C3 C16 C17 C18 -179.3(4) . . . . ?
C22 C17 C18 C71 -2.3(7) . . . . ?
C16 C17 C18 C71 176.7(6) . . . . ?
C22 C17 C18 C20 128.8(5) . . . . ?
C16 C17 C18 C20 -52.3(5) . . . . ?
C22 C17 C18 C19 -78.0(8) . . . . ?
C16 C17 C18 C19 100.9(8) . . . . ?
C22 C17 C18 C69 -122.2(5) . . . . ?
C16 C17 C18 C69 56.7(6) . . . . ?
C22 C17 C18 C21 33.4(7) . . . . ?
C16 C17 C18 C21 -147.6(6) . . . . ?
C16 C17 C22 C23 1.1(6) . . . . ?
C18 C17 C22 C23 -179.9(4) . . . . ?
C17 C22 C23 C1 0.3(5) . . . . ?
C17 C22 C23 N2 176.5(3) . . . . ?
O2 C1 C23 C22 177.2(3) . . . . ?
C3 C1 C23 C22 -2.6(5) . . . . ?
O2 C1 C23 N2 0.5(4) . . . . ?
C3 C1 C23 N2 -179.3(3) . . . . ?
C22 C23 N2 C24 -30.0(5) . . . . ?
C1 C23 N2 C24 146.3(3) . . . . ?
C22 C23 N2 Zn1 157.3(3) . . . . ?
C1 C23 N2 Zn1 -26.4(4) . . . . ?
O4 Zn1 N2 C24 -33.0(3) . . . . ?
O3 Zn1 N2 C24 72.0(3) . . . . ?
N1 Zn1 N2 C24 -168.4(2) . . . . ?
O2 Zn1 N2 C24 -146.0(3) . . . . ?
O4 Zn1 N2 C23 139.9(3) . . . . ?
O3 Zn1 N2 C23 -115.1(3) . . . . ?
N1 Zn1 N2 C23 4.5(4) . . . . ?
O2 Zn1 N2 C23 26.9(2) . . . . ?
C23 N2 C24 C25 -164.8(4) . . . . ?
Zn1 N2 C24 C25 8.1(5) . . . . ?
N2 C24 C25 C34 -165.4(4) . . . . ?
N2 C24 C25 C26 21.6(6) . . . . ?
C34 C25 C26 O4 176.3(4) . . . . ?
C24 C25 C26 O4 -11.0(6) . . . . ?
C34 C25 C26 C27 -5.7(5) . . . . ?
C24 C25 C26 C27 167.0(4) . . . . ?
C27 C26 O4 Zn1 154.4(3) . . . . ?
C25 C26 O4 Zn1 -27.7(5) . . . . ?
O3 Zn1 O4 C26 -71.3(3) . . . . ?
N2 Zn1 O4 C26 43.5(3) . . . . ?
N1 Zn1 O4 C26 -166.8(3) . . . . ?
O2 Zn1 O4 C26 113.8(3) . . . . ?
O4 C26 C27 C28 -173.6(4) . . . . ?
C25 C26 C27 C28 8.4(6) . . . . ?
O4 C26 C27 C35 5.2(6) . . . . ?
C25 C26 C27 C35 -172.8(4) . . . . ?
C26 C27 C28 C29 -4.3(6) . . . . ?
C35 C27 C28 C29 177.0(4) . . . . ?
C27 C28 C29 C34 -3.2(6) . . . . ?
C27 C28 C29 C30 175.7(4) . . . . ?
C34 C29 C30 C73 71.3(9) . . . . ?
C28 C29 C30 C73 -107.5(8) . . . . ?
C34 C29 C30 C75 -10.6(8) . . . . ?
C28 C29 C30 C75 170.6(6) . . . . ?
C34 C29 C30 C32 -146.8(5) . . . . ?
C28 C29 C30 C32 34.4(6) . . . . ?
C34 C29 C30 C33 103.0(5) . . . . ?
C28 C29 C30 C33 -75.8(6) . . . . ?
C34 C29 C30 C31 -44.8(7) . . . . ?
C28 C29 C30 C31 136.4(6) . . . . ?
C28 C29 C34 C25 6.1(6) . . . . ?
C30 C29 C34 C25 -172.8(4) . . . . ?
C24 C25 C34 C29 -174.9(4) . . . . ?
C26 C25 C34 C29 -1.8(6) . . . . ?
C28 C27 C35 C37 114.8(4) . . . . ?
C26 C27 C35 C37 -63.9(5) . . . . ?
C28 C27 C35 C38 -5.4(6) . . . . ?
C26 C27 C35 C38 175.9(4) . . . . ?
C28 C27 C35 C36 -124.1(4) . . . . ?
C26 C27 C35 C36 57.2(5) . . . . ?
C14 N1 C39 C40 -167.4(3) . . . . ?
Zn1 N1 C39 C40 12.7(5) . . . . ?
N1 C39 C40 C41 -163.8(4) . . . . ?
N1 C39 C40 C45 20.5(6) . . . . ?
C39 C40 C41 C42 -178.0(4) . . . . ?
C45 C40 C41 C42 -2.1(6) . . . . ?
C40 C41 C42 C43 2.8(6) . . . . ?
C40 C41 C42 C50 -174.8(4) . . . . ?
C41 C42 C43 C44 -0.5(6) . . . . ?
C50 C42 C43 C44 177.2(4) . . . . ?
C42 C43 C44 C45 -2.5(6) . . . . ?
C42 C43 C44 C46 -179.0(4) . . . . ?
C43 C44 C45 O3 -178.6(3) . . . . ?
C46 C44 C45 O3 -2.0(5) . . . . ?
C43 C44 C45 C40 3.1(5) . . . . ?
C46 C44 C45 C40 179.6(3) . . . . ?
C41 C40 C45 O3 -179.3(3) . . . . ?
C39 C40 C45 O3 -3.9(6) . . . . ?
C41 C40 C45 C44 -0.9(5) . . . . ?
C39 C40 C45 C44 174.5(4) . . . . ?
C44 C45 O3 Zn1 140.0(3) . . . . ?
C40 C45 O3 Zn1 -41.7(4) . . . . ?
O4 Zn1 O3 C45 -59.4(3) . . . . ?
N2 Zn1 O3 C45 -157.1(2) . . . . ?
N1 Zn1 O3 C45 57.0(3) . . . . ?
O2 Zn1 O3 C45 112.5(3) . . . . ?
C43 C44 C46 C49 -121.8(4) . . . . ?
C45 C44 C46 C49 61.8(5) . . . . ?
C43 C44 C46 C48 -2.5(5) . . . . ?
C45 C44 C46 C48 -178.9(4) . . . . ?
C43 C44 C46 C47 116.4(4) . . . . ?
C45 C44 C46 C47 -60.0(5) . . . . ?
C41 C42 C50 C80 170.5(8) . . . . ?
C43 C42 C50 C80 -7.0(9) . . . . ?
C41 C42 C50 C51 -5.0(7) . . . . ?
C43 C42 C50 C51 177.5(5) . . . . ?
C41 C42 C50 C81 -57.8(8) . . . . ?
C43 C42 C50 C81 124.7(8) . . . . ?
C41 C42 C50 C52 121.7(5) . . . . ?
C43 C42 C50 C52 -55.8(6) . . . . ?
C41 C42 C50 C53 -128.5(5) . . . . ?
C43 C42 C50 C53 54.0(6) . . . . ?
C41 C42 C50 C82 48.0(7) . . . . ?
C43 C42 C50 C82 -129.4(7) . . . . ?
C67 C55 C56 O1 -160.7(3) . . . . ?
C54 C55 C56 O1 78.1(4) . . . . ?
C68 C55 C56 O1 -39.0(4) . . . . ?
C67 C55 C56 C57 81.8(4) . . . . ?
C54 C55 C56 C57 -39.3(5) . . . . ?
C68 C55 C56 C57 -156.4(4) . . . . ?
C67 C55 C56 C63 -45.2(5) . . . . ?
C54 C55 C56 C63 -166.3(4) . . . . ?
C68 C55 C56 C63 76.6(4) . . . . ?
O1 C56 C57 C61 -176.3(4) . . . . ?
C63 C56 C57 C61 71.9(5) . . . . ?
C55 C56 C57 C61 -60.3(5) . . . . ?
O1 C56 C57 C58 3.2(5) . . . . ?
C63 C56 C57 C58 -108.5(4) . . . . ?
C55 C56 C57 C58 119.2(4) . . . . ?
C61 C57 C58 C59 0.4(6) . . . . ?
C56 C57 C58 C59 -179.2(4) . . . . ?
C57 C58 C59 C60 0.5(6) . . . . ?
C58 C59 C60 C62 -0.7(7) . . . . ?
C58 C57 C61 C62 -1.2(6) . . . . ?
C56 C57 C61 C62 178.4(4) . . . . ?
C59 C60 C62 C61 0.0(7) . . . . ?
C57 C61 C62 C60 1.0(7) . . . . ?
O1 C56 C63 C64 -51.0(4) . . . . ?
C57 C56 C63 C64 64.5(4) . . . . ?
C55 C56 C63 C64 -168.4(4) . . . . ?
O1 C56 C63 C65 66.6(4) . . . . ?
C57 C56 C63 C65 -177.9(3) . . . . ?
C55 C56 C63 C65 -50.8(5) . . . . ?
O1 C56 C63 C66 -170.4(4) . . . . ?
C57 C56 C63 C66 -54.8(5) . . . . ?
C55 C56 C63 C66 72.3(5) . . . . ?
C92 C93 C91 C90 -165.4(13) . . . . ?
C92 C90 C91 C93 -56(3) 2 . . . ?
C91 C93 C92 C90 -168.3(12) . . . 2_554 ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        25.39
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.071
