# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2019

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

data_1_RSSR_am56
_database_code_depnum_ccdc_archive 'CCDC 1878897'
loop_
_audit_author_name
_audit_author_address
'Irina Bagryanskaya'
;Novosibirsk Institute of Organic Chemistry
Russia
;
_audit_update_record             
;
2019-03-22 deposited with the CCDC.	2019-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
"[Diethyl-(1-((2-amino-1-(pyridin-2-yl)ethoxy)(tert-butyl)amino)- 2,2-dimethylpropyl)phosphonate-2NPy,NNH2- bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato-k2O,O')zinc(II)]"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H42 F12 N3 O9 P Zn'
_chemical_formula_sum            'C33 H42 F12 N3 O9 P Zn'
_chemical_formula_weight         949.04

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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                   12.4608(7)
_cell_length_b                   16.0495(7)
_cell_length_c                   22.7935(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.656(2)
_cell_angle_gamma                90.00
_cell_volume                     4493.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9098
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      26.06

_exptl_crystal_description       plate-prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1944
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5408
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS-2008/1

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            75372
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         27.48
_reflns_number_total             10286
_reflns_number_gt                7538
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1079P)²+2.1006P] 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         10286
_refine_ls_number_parameters     595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1840
_refine_ls_wR_factor_gt          0.1440
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.002

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 0.48528(2) 0.61894(2) 0.154337(14) 0.04349(13) Uani 1 1 d . . .
P1 P 0.67225(6) 0.33355(4) 0.33039(4) 0.04709(19) Uani 1 1 d . . .
N1 N 0.59731(18) 0.66556(13) 0.22343(10) 0.0418(5) Uani 1 1 d . . .
O1 O 0.7593(2) 0.29217(14) 0.30606(11) 0.0630(6) Uani 1 1 d . . .
C37 C 0.9319(3) 0.5674(3) 0.32698(18) 0.0744(11) Uani 1 1 d . . .
H37A H 1.0099 0.5706 0.3355 0.112 Uiso 1 1 calc R . .
H37B H 0.9013 0.6172 0.3406 0.112 Uiso 1 1 calc R . .
H37C H 0.9086 0.5617 0.2848 0.112 Uiso 1 1 calc R . .
C36 C 0.9477(3) 0.4131(3) 0.3407(2) 0.0764(11) Uani 1 1 d . . .
H36A H 1.0253 0.4180 0.3515 0.115 Uiso 1 1 calc R . .
H36B H 0.9289 0.4053 0.2984 0.115 Uiso 1 1 calc R . .
H36C H 0.9229 0.3661 0.3608 0.115 Uiso 1 1 calc R . .
O6 O 0.53716(18) 0.67853(14) 0.08133(10) 0.0558(5) Uani 1 1 d . . .
F6 F 0.4643(3) 0.77075(19) -0.05565(10) 0.1090(10) Uani 1 1 d . . .
F7 F 0.6074(3) 0.80573(19) 0.00244(13) 0.1190(11) Uani 1 1 d . . .
F8 F 0.5835(3) 0.68029(17) -0.02727(11) 0.0974(8) Uani 1 1 d . . .
O7 O 0.39425(17) 0.57669(15) 0.22024(10) 0.0582(5) Uani 1 1 d . . .
F10 F 0.2210(3) 0.4590(3) 0.0199(2) 0.1664(18) Uani 1 1 d . . .
F11 F 0.1618(3) 0.5807(3) 0.01163(16) 0.1429(14) Uani 1 1 d . . .
F12 F 0.0864(3) 0.4936(3) 0.06172(17) 0.1510(16) Uani 1 1 d . . .
C35 C 0.6920(2) 0.61315(15) 0.24886(12) 0.0396(5) Uani 1 1 d . . .
O2 O 0.74900(14) 0.47097(11) 0.28046(7) 0.0382(4) Uani 1 1 d . . .
O3 O 0.6190(2) 0.27462(15) 0.37246(13) 0.0759(7) Uani 1 1 d . . .
O4 O 0.57095(19) 0.36011(13) 0.28330(11) 0.0605(6) Uani 1 1 d . . .
C34 C 0.5794(3) 0.4893(2) 0.08493(12) 0.0546(7) Uani 1 1 d . . .
H34A H 0.5283 0.5132 0.0553 0.065 Uiso 1 1 calc R . .
C32 C 0.3869(3) 0.7664(2) 0.05044(15) 0.0614(8) Uani 1 1 d . . .
H32A H 0.3509 0.7969 0.0183 0.074 Uiso 1 1 calc R . .
O5 O 0.37744(18) 0.72316(14) 0.14897(10) 0.0586(5) Uani 1 1 d . . .
O8 O 0.35583(18) 0.55997(15) 0.09331(10) 0.0601(6) Uani 1 1 d . . .
O1A O 0.5604(4) -0.2588(4) 0.3425(2) 0.1492(18) Uani 1 1 d . . .
C31 C 0.6660(2) 0.51998(15) 0.24576(10) 0.0339(5) Uani 1 1 d . . .
H31A H 0.5968 0.5104 0.2597 0.041 Uiso 1 1 calc R . .
N3 N 0.76978(18) 0.49080(13) 0.34362(9) 0.0378(5) Uani 1 1 d . . .
N2 N 0.58582(18) 0.51752(14) 0.14102(9) 0.0411(5) Uani 1 1 d . . .
C2A C 0.4112(9) -0.1854(7) 0.3115(4) 0.215(5) Uani 1 1 d . . .
H6 H 0.4224 -0.1266 0.3175 0.322 Uiso 1 1 calc R . .
H5 H 0.3370 -0.1990 0.3138 0.322 Uiso 1 1 calc R . .
H1 H 0.4267 -0.2006 0.2731 0.322 Uiso 1 1 calc R . .
C1A C 0.4816(6) -0.2296(4) 0.3561(3) 0.117(2) Uani 1 1 d . . .
C3A C 0.4590(11) -0.2394(7) 0.4159(4) 0.239(6) Uani 1 1 d . . .
H4 H 0.3906 -0.2674 0.4145 0.358 Uiso 1 1 calc R . .
H2 H 0.4557 -0.1856 0.4338 0.358 Uiso 1 1 calc R . .
H3 H 0.5158 -0.2718 0.4390 0.358 Uiso 1 1 calc R . .
C4 C 0.7140(2) 0.42662(16) 0.37557(11) 0.0407(5) Uani 1 1 d . . .
H15 H 0.7711 0.4064 0.4072 0.049 Uiso 1 1 calc R . .
C5 C 0.6687(4) 0.1997(3) 0.3995(2) 0.0900(13) Uani 1 1 d . . .
H10 H 0.7386 0.1911 0.3871 0.108 Uiso 1 1 calc R . .
H11 H 0.6810 0.2054 0.4425 0.108 Uiso 1 1 calc R . .
C6 C 0.5989(6) 0.1287(3) 0.3822(4) 0.139(3) Uani 1 1 d . . .
H7 H 0.5314 0.1359 0.3965 0.209 Uiso 1 1 calc R . .
H9 H 0.6342 0.0789 0.3989 0.209 Uiso 1 1 calc R . .
H8 H 0.5849 0.1243 0.3396 0.209 Uiso 1 1 calc R . .
C7 C 0.5128(4) 0.2989(3) 0.2440(2) 0.1017(17) Uani 1 1 d . . .
H7A H 0.5636 0.2690 0.2239 0.122 Uiso 1 1 calc R . .
H7B H 0.4791 0.2590 0.2672 0.122 Uiso 1 1 calc R . .
C8 C 0.4301(5) 0.3370(4) 0.2005(3) 0.123(2) Uani 1 1 d . . .
H8A H 0.3928 0.2946 0.1751 0.184 Uiso 1 1 calc R . .
H8B H 0.4635 0.3757 0.1769 0.184 Uiso 1 1 calc R . .
H8C H 0.3791 0.3659 0.2203 0.184 Uiso 1 1 calc R . .
C9 C 0.6271(3) 0.4674(2) 0.40995(14) 0.0567(8) Uani 1 1 d . . .
C10 C 0.6025(6) 0.4075(4) 0.4584(2) 0.127(3) Uani 1 1 d . . .
H16 H 0.5698 0.4378 0.4872 0.191 Uiso 1 1 calc R . .
H17 H 0.6689 0.3823 0.4777 0.191 Uiso 1 1 calc R . .
H18 H 0.5533 0.3650 0.4407 0.191 Uiso 1 1 calc R . .
C11 C 0.6728(5) 0.5466(4) 0.4407(3) 0.121(2) Uani 1 1 d . . .
H21 H 0.6896 0.5855 0.4115 0.181 Uiso 1 1 calc R . .
H20 H 0.7378 0.5339 0.4682 0.181 Uiso 1 1 calc R . .
H19 H 0.6199 0.5707 0.4618 0.181 Uiso 1 1 calc R . .
C12 C 0.5221(4) 0.4901(4) 0.3716(2) 0.115(2) Uani 1 1 d . . .
H24 H 0.4746 0.5154 0.3955 0.173 Uiso 1 1 calc R . .
H23 H 0.4884 0.4409 0.3530 0.173 Uiso 1 1 calc R . .
H22 H 0.5358 0.5287 0.3415 0.173 Uiso 1 1 calc R . .
C13 C 0.8935(2) 0.4922(2) 0.35869(13) 0.0528(7) Uani 1 1 d . . .
C14 C 0.9281(4) 0.5069(3) 0.42548(16) 0.0799(12) Uani 1 1 d . . .
H26 H 1.0057 0.5139 0.4343 0.120 Uiso 1 1 calc R . .
H27 H 0.9073 0.4598 0.4470 0.120 Uiso 1 1 calc R . .
H25 H 0.8931 0.5561 0.4370 0.120 Uiso 1 1 calc R . .
C15 C 0.6592(2) 0.48383(16) 0.18371(11) 0.0376(5) Uani 1 1 d . . .
C16 C 0.6443(3) 0.4272(2) 0.06945(14) 0.0650(9) Uani 1 1 d . . .
H30 H 0.6388 0.4100 0.0301 0.078 Uiso 1 1 calc R . .
C17 C 0.7178(3) 0.3910(3) 0.11349(16) 0.0719(10) Uani 1 1 d . . .
H29 H 0.7619 0.3478 0.1044 0.086 Uiso 1 1 calc R . .
C18 C 0.7263(3) 0.4188(2) 0.17174(14) 0.0595(8) Uani 1 1 d . . .
H28 H 0.7756 0.3945 0.2021 0.071 Uiso 1 1 calc R . .
C19 C 0.4829(3) 0.72682(18) 0.04556(13) 0.0514(7) Uani 1 1 d . . .
C20 C 0.3421(3) 0.7618(2) 0.10282(16) 0.0578(8) Uani 1 1 d . A .
C21 C 0.2358(4) 0.8092(3) 0.1046(2) 0.0896(14) Uani 1 1 d . . .
F4 F 0.1922(16) 0.7983(17) 0.1484(9) 0.177(12) Uani 0.52(2) 1 d P A 1
F5 F 0.1630(8) 0.7900(10) 0.0590(9) 0.146(7) Uani 0.52(2) 1 d P A 1
F9 F 0.2512(9) 0.8898(4) 0.0962(6) 0.121(4) Uani 0.52(2) 1 d P A 1
F4' F 0.1559(12) 0.7539(12) 0.1054(16) 0.193(10) Uani 0.48(2) 1 d P A 2
F5' F 0.206(2) 0.860(2) 0.0661(12) 0.254(15) Uani 0.48(2) 1 d P A 2
F9' F 0.2406(15) 0.8438(14) 0.1573(9) 0.161(9) Uani 0.48(2) 1 d P A 2
C26 C 0.5343(4) 0.7459(2) -0.00939(15) 0.0677(9) Uani 1 1 d . . .
C27 C 0.2637(3) 0.5435(2) 0.10418(17) 0.0616(8) Uani 1 1 d . . .
C28 C 0.2268(3) 0.5455(3) 0.15790(18) 0.0681(9) Uani 1 1 d . . .
H36 H 0.1538 0.5344 0.1585 0.082 Uiso 1 1 calc R . .
C29 C 0.2947(3) 0.5636(2) 0.21122(16) 0.0591(8) Uani 1 1 d . B .
C30 C 0.2407(4) 0.5684(4) 0.2671(2) 0.0915(15) Uani 1 1 d . . .
C33 C 0.1828(4) 0.5188(4) 0.0496(2) 0.0957(15) Uani 1 1 d . . .
F2 F 0.3040(7) 0.5828(16) 0.3152(4) 0.140(7) Uani 0.55(2) 1 d P B 1
F1 F 0.188(3) 0.5005(8) 0.2774(9) 0.183(10) Uani 0.55(2) 1 d P B 1
F3 F 0.1675(15) 0.6294(10) 0.2631(5) 0.130(5) Uani 0.55(2) 1 d P B 1
F1' F 0.1393(8) 0.564(3) 0.2553(6) 0.185(13) Uani 0.45(2) 1 d P B 2
F2' F 0.272(2) 0.506(2) 0.2994(11) 0.207(11) Uani 0.45(2) 1 d P B 2
F3' F 0.280(3) 0.632(2) 0.2998(15) 0.251(18) Uani 0.45(2) 1 d P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.062(2) . ?
Zn1 N2 2.107(2) . ?
Zn1 O6 2.113(2) . ?
Zn1 O7 2.139(2) . ?
Zn1 O5 2.136(2) . ?
Zn1 O8 2.163(2) . ?
P1 O1 1.458(2) . ?
P1 O3 1.571(2) . ?
P1 O4 1.572(2) . ?
P1 C4 1.839(3) . ?
N1 C35 1.486(3) . ?
C37 C13 1.524(5) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C36 C13 1.527(5) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
O6 C19 1.240(4) . ?
F6 C26 1.313(5) . ?
F7 C26 1.320(5) . ?
F8 C26 1.316(5) . ?
O7 C29 1.241(4) . ?
F10 C33 1.310(6) . ?
F11 C33 1.316(7) . ?
F12 C33 1.338(6) . ?
C35 C31 1.529(3) . ?
O2 C31 1.428(3) . ?
O2 N3 1.455(2) . ?
O3 C5 1.443(5) . ?
O4 C7 1.440(4) . ?
C34 N2 1.346(3) . ?
C34 C16 1.366(5) . ?
C34 H34A 0.9300 . ?
C32 C19 1.376(5) . ?
C32 C20 1.402(5) . ?
C32 H32A 0.9300 . ?
O5 C20 1.237(4) . ?
O8 C27 1.243(4) . ?
O1A C1A 1.176(7) . ?
C31 C15 1.518(3) . ?
C31 H31A 0.9800 . ?
N3 C4 1.498(3) . ?
N3 C13 1.523(4) . ?
N2 C15 1.333(3) . ?
C2A C1A 1.417(10) . ?
C2A H6 0.9600 . ?
C2A H5 0.9600 . ?
C2A H1 0.9600 . ?
C1A C3A 1.445(10) . ?
C3A H4 0.9600 . ?
C3A H2 0.9600 . ?
C3A H3 0.9600 . ?
C4 C9 1.581(4) . ?
C4 H15 0.9800 . ?
C5 C6 1.448(7) . ?
C5 H10 0.9700 . ?
C5 H11 0.9700 . ?
C6 H7 0.9600 . ?
C6 H9 0.9600 . ?
C6 H8 0.9600 . ?
C7 C8 1.441(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C12 1.491(6) . ?
C9 C11 1.516(6) . ?
C9 C10 1.533(5) . ?
C10 H16 0.9600 . ?
C10 H17 0.9600 . ?
C10 H18 0.9600 . ?
C11 H21 0.9600 . ?
C11 H20 0.9600 . ?
C11 H19 0.9600 . ?
C12 H24 0.9600 . ?
C12 H23 0.9600 . ?
C12 H22 0.9600 . ?
C13 C14 1.529(5) . ?
C14 H26 0.9600 . ?
C14 H27 0.9600 . ?
C14 H25 0.9600 . ?
C15 C18 1.393(4) . ?
C16 C17 1.369(5) . ?
C16 H30 0.9300 . ?
C17 C18 1.388(4) . ?
C17 H29 0.9300 . ?
C18 H28 0.9300 . ?
C19 C26 1.531(5) . ?
C20 C21 1.534(5) . ?
C21 F5' 1.205(10) . ?
C21 F4 1.226(12) . ?
C21 F5 1.297(11) . ?
C21 F9' 1.317(15) . ?
C21 F4' 1.336(15) . ?
C21 F9 1.327(10) . ?
C27 C28 1.379(5) . ?
C27 C33 1.516(6) . ?
C28 C29 1.390(5) . ?
C28 H36 0.9300 . ?
C29 C30 1.538(6) . ?
C30 F2' 1.268(16) . ?
C30 F1' 1.249(11) . ?
C30 F2 1.260(12) . ?
C30 F1 1.312(11) . ?
C30 F3' 1.30(2) . ?
C30 F3 1.331(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N2 92.73(8) . . ?
N1 Zn1 O6 100.37(9) . . ?
N2 Zn1 O6 88.18(9) . . ?
N1 Zn1 O7 87.11(9) . . ?
N2 Zn1 O7 104.74(9) . . ?
O6 Zn1 O7 164.84(8) . . ?
N1 Zn1 O5 95.65(9) . . ?
N2 Zn1 O5 168.59(8) . . ?
O6 Zn1 O5 82.71(9) . . ?
O7 Zn1 O5 83.45(9) . . ?
N1 Zn1 O8 170.46(9) . . ?
N2 Zn1 O8 88.09(9) . . ?
O6 Zn1 O8 89.15(9) . . ?
O7 Zn1 O8 83.50(9) . . ?
O5 Zn1 O8 84.94(9) . . ?
O1 P1 O3 112.03(14) . . ?
O1 P1 O4 115.28(15) . . ?
O3 P1 O4 101.95(14) . . ?
O1 P1 C4 115.12(14) . . ?
O3 P1 C4 104.82(14) . . ?
O4 P1 C4 106.33(12) . . ?
C35 N1 Zn1 118.97(16) . . ?
C13 C37 H37A 109.5 . . ?
C13 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C13 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C13 C36 H36A 109.5 . . ?
C13 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C13 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C19 O6 Zn1 126.6(2) . . ?
C29 O7 Zn1 124.8(2) . . ?
N1 C35 C31 112.8(2) . . ?
C31 O2 N3 114.81(17) . . ?
C5 O3 P1 124.6(3) . . ?
C7 O4 P1 120.1(2) . . ?
N2 C34 C16 123.2(3) . . ?
N2 C34 H34A 118.4 . . ?
C16 C34 H34A 118.4 . . ?
C19 C32 C20 121.3(3) . . ?
C19 C32 H32A 119.3 . . ?
C20 C32 H32A 119.3 . . ?
C20 O5 Zn1 124.9(2) . . ?
C27 O8 Zn1 125.4(2) . . ?
O2 C31 C15 103.13(19) . . ?
O2 C31 C35 112.6(2) . . ?
C15 C31 C35 113.3(2) . . ?
O2 C31 H31A 109.2 . . ?
C15 C31 H31A 109.2 . . ?
C35 C31 H31A 109.2 . . ?
O2 N3 C4 108.10(18) . . ?
O2 N3 C13 103.41(19) . . ?
C4 N3 C13 115.8(2) . . ?
C15 N2 C34 118.7(2) . . ?
C15 N2 Zn1 124.05(17) . . ?
C34 N2 Zn1 117.08(19) . . ?
C1A C2A H6 109.5 . . ?
C1A C2A H5 109.5 . . ?
H6 C2A H5 109.5 . . ?
C1A C2A H1 109.5 . . ?
H6 C2A H1 109.5 . . ?
H5 C2A H1 109.5 . . ?
O1A C1A C2A 117.0(7) . . ?
O1A C1A C3A 120.6(8) . . ?
C2A C1A C3A 122.4(8) . . ?
C1A C3A H4 109.5 . . ?
C1A C3A H2 109.5 . . ?
H4 C3A H2 109.5 . . ?
C1A C3A H3 109.5 . . ?
H4 C3A H3 109.5 . . ?
H2 C3A H3 109.5 . . ?
N3 C4 C9 111.6(2) . . ?
N3 C4 P1 113.37(17) . . ?
C9 C4 P1 117.5(2) . . ?
N3 C4 H15 104.2 . . ?
C9 C4 H15 104.2 . . ?
P1 C4 H15 104.2 . . ?
C6 C5 O3 110.1(4) . . ?
C6 C5 H10 109.6 . . ?
O3 C5 H10 109.6 . . ?
C6 C5 H11 109.6 . . ?
O3 C5 H11 109.6 . . ?
H10 C5 H11 108.2 . . ?
C5 C6 H7 109.5 . . ?
C5 C6 H9 109.5 . . ?
H7 C6 H9 109.5 . . ?
C5 C6 H8 109.5 . . ?
H7 C6 H8 109.5 . . ?
H9 C6 H8 109.5 . . ?
C8 C7 O4 111.5(4) . . ?
C8 C7 H7A 109.3 . . ?
O4 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
O4 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
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 . . ?
C12 C9 C11 106.9(4) . . ?
C12 C9 C10 108.3(4) . . ?
C11 C9 C10 107.3(4) . . ?
C12 C9 C4 114.6(3) . . ?
C11 C9 C4 109.9(3) . . ?
C10 C9 C4 109.5(3) . . ?
C9 C10 H16 109.5 . . ?
C9 C10 H17 109.5 . . ?
H16 C10 H17 109.5 . . ?
C9 C10 H18 109.5 . . ?
H16 C10 H18 109.5 . . ?
H17 C10 H18 109.5 . . ?
C9 C11 H21 109.5 . . ?
C9 C11 H20 109.5 . . ?
H21 C11 H20 109.5 . . ?
C9 C11 H19 109.5 . . ?
H21 C11 H19 109.5 . . ?
H20 C11 H19 109.5 . . ?
C9 C12 H24 109.5 . . ?
C9 C12 H23 109.5 . . ?
H24 C12 H23 109.5 . . ?
C9 C12 H22 109.5 . . ?
H24 C12 H22 109.5 . . ?
H23 C12 H22 109.5 . . ?
N3 C13 C37 106.9(2) . . ?
N3 C13 C36 113.8(3) . . ?
C37 C13 C36 110.1(3) . . ?
N3 C13 C14 109.4(3) . . ?
C37 C13 C14 107.0(3) . . ?
C36 C13 C14 109.4(3) . . ?
C13 C14 H26 109.5 . . ?
C13 C14 H27 109.5 . . ?
H26 C14 H27 109.5 . . ?
C13 C14 H25 109.5 . . ?
H26 C14 H25 109.5 . . ?
H27 C14 H25 109.5 . . ?
N2 C15 C18 121.5(2) . . ?
N2 C15 C31 116.7(2) . . ?
C18 C15 C31 121.9(2) . . ?
C34 C16 C17 118.2(3) . . ?
C34 C16 H30 120.9 . . ?
C17 C16 H30 120.9 . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H29 120.0 . . ?
C18 C17 H29 120.0 . . ?
C17 C18 C15 118.4(3) . . ?
C17 C18 H28 120.8 . . ?
C15 C18 H28 120.8 . . ?
O6 C19 C32 128.4(3) . . ?
O6 C19 C26 114.0(3) . . ?
C32 C19 C26 117.6(3) . . ?
O5 C20 C32 128.0(3) . . ?
O5 C20 C21 114.3(3) . . ?
C32 C20 C21 117.7(3) . . ?
F5' C21 F4 124.2(9) . . ?
F5' C21 F5 59.1(15) . . ?
F4 C21 F5 105.8(12) . . ?
F5' C21 F9' 110.0(16) . . ?
F4 C21 F9' 43.6(12) . . ?
F5 C21 F9' 138.6(9) . . ?
F5' C21 F4' 108.3(14) . . ?
F4 C21 F4' 57.4(10) . . ?
F5 C21 F4' 55.2(10) . . ?
F9' C21 F4' 100.8(12) . . ?
F5' C21 F9 43.6(19) . . ?
F4 C21 F9 110.6(14) . . ?
F5 C21 F9 102.4(8) . . ?
F9' C21 F9 74.6(11) . . ?
F4' C21 F9 140.8(9) . . ?
F5' C21 C20 118.6(7) . . ?
F4 C21 C20 117.0(7) . . ?
F5 C21 C20 110.6(6) . . ?
F9' C21 C20 109.0(8) . . ?
F4' C21 C20 108.6(8) . . ?
F9 C21 C20 109.5(6) . . ?
F6 C26 F8 106.0(3) . . ?
F6 C26 F7 106.6(3) . . ?
F8 C26 F7 107.7(4) . . ?
F6 C26 C19 113.9(4) . . ?
F8 C26 C19 112.0(3) . . ?
F7 C26 C19 110.3(3) . . ?
O8 C27 C28 129.0(3) . . ?
O8 C27 C33 113.7(4) . . ?
C28 C27 C33 117.3(3) . . ?
C27 C28 C29 122.5(3) . . ?
C27 C28 H36 118.7 . . ?
C29 C28 H36 118.7 . . ?
O7 C29 C28 128.7(3) . . ?
O7 C29 C30 114.7(3) . . ?
C28 C29 C30 116.6(3) . . ?
F2' C30 F1' 106.0(13) . . ?
F2' C30 F2 63.6(13) . . ?
F1' C30 F2 131.4(9) . . ?
F2' C30 F1 49.4(10) . . ?
F1' C30 F1 58.2(11) . . ?
F2 C30 F1 104.8(10) . . ?
F2' C30 F3' 103.7(16) . . ?
F1' C30 F3' 115.8(16) . . ?
F2 C30 F3' 40.6(16) . . ?
F1 C30 F3' 133.8(11) . . ?
F2' C30 F3 139.5(9) . . ?
F1' C30 F3 51.2(14) . . ?
F2 C30 F3 104.2(10) . . ?
F1 C30 F3 105.5(9) . . ?
F3' C30 F3 69.5(17) . . ?
F2' C30 C29 108.0(10) . . ?
F1' C30 C29 112.7(7) . . ?
F2 C30 C29 115.6(5) . . ?
F1 C30 C29 114.0(7) . . ?
F3' C30 C29 109.9(10) . . ?
F3 C30 C29 111.8(6) . . ?
F10 C33 F11 105.2(5) . . ?
F10 C33 F12 107.5(5) . . ?
F11 C33 F12 106.1(5) . . ?
F10 C33 C27 111.5(4) . . ?
F11 C33 C27 112.0(4) . . ?
F12 C33 C27 114.0(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
N2 Zn1 N1 C35 -11.28(19) . . . . ?
O6 Zn1 N1 C35 -99.93(19) . . . . ?
O7 Zn1 N1 C35 93.35(19) . . . . ?
O5 Zn1 N1 C35 176.47(19) . . . . ?
O8 Zn1 N1 C35 83.4(6) . . . . ?
N1 Zn1 O6 C19 -119.8(3) . . . . ?
N2 Zn1 O6 C19 147.7(3) . . . . ?
O7 Zn1 O6 C19 -1.2(5) . . . . ?
O5 Zn1 O6 C19 -25.4(3) . . . . ?
O8 Zn1 O6 C19 59.6(3) . . . . ?
N1 Zn1 O7 C29 155.6(3) . . . . ?
N2 Zn1 O7 C29 -112.3(3) . . . . ?
O6 Zn1 O7 C29 35.4(5) . . . . ?
O5 Zn1 O7 C29 59.6(3) . . . . ?
O8 Zn1 O7 C29 -26.1(3) . . . . ?
Zn1 N1 C35 C31 -31.4(3) . . . . ?
O1 P1 O3 C5 18.6(4) . . . . ?
O4 P1 O3 C5 142.4(3) . . . . ?
C4 P1 O3 C5 -106.9(3) . . . . ?
O1 P1 O4 C7 56.4(4) . . . . ?
O3 P1 O4 C7 -65.2(4) . . . . ?
C4 P1 O4 C7 -174.7(3) . . . . ?
N1 Zn1 O5 C20 128.7(3) . . . . ?
N2 Zn1 O5 C20 -8.3(6) . . . . ?
O6 Zn1 O5 C20 29.0(3) . . . . ?
O7 Zn1 O5 C20 -144.8(3) . . . . ?
O8 Zn1 O5 C20 -60.8(3) . . . . ?
N1 Zn1 O8 C27 30.5(7) . . . . ?
N2 Zn1 O8 C27 125.6(3) . . . . ?
O6 Zn1 O8 C27 -146.2(3) . . . . ?
O7 Zn1 O8 C27 20.6(3) . . . . ?
O5 Zn1 O8 C27 -63.4(3) . . . . ?
N3 O2 C31 C15 -177.81(18) . . . . ?
N3 O2 C31 C35 59.8(3) . . . . ?
N1 C35 C31 O2 -168.2(2) . . . . ?
N1 C35 C31 C15 75.2(3) . . . . ?
C31 O2 N3 C4 101.0(2) . . . . ?
C31 O2 N3 C13 -135.7(2) . . . . ?
C16 C34 N2 C15 0.3(5) . . . . ?
C16 C34 N2 Zn1 176.1(3) . . . . ?
N1 Zn1 N2 C15 28.0(2) . . . . ?
O6 Zn1 N2 C15 128.3(2) . . . . ?
O7 Zn1 N2 C15 -59.7(2) . . . . ?
O5 Zn1 N2 C15 165.3(4) . . . . ?
O8 Zn1 N2 C15 -142.5(2) . . . . ?
N1 Zn1 N2 C34 -147.6(2) . . . . ?
O6 Zn1 N2 C34 -47.3(2) . . . . ?
O7 Zn1 N2 C34 124.7(2) . . . . ?
O5 Zn1 N2 C34 -10.3(6) . . . . ?
O8 Zn1 N2 C34 42.0(2) . . . . ?
O2 N3 C4 C9 -120.1(2) . . . . ?
C13 N3 C4 C9 124.4(3) . . . . ?
O2 N3 C4 P1 15.3(2) . . . . ?
C13 N3 C4 P1 -100.2(2) . . . . ?
O1 P1 C4 N3 55.1(2) . . . . ?
O3 P1 C4 N3 178.63(19) . . . . ?
O4 P1 C4 N3 -73.9(2) . . . . ?
O1 P1 C4 C9 -172.3(2) . . . . ?
O3 P1 C4 C9 -48.7(2) . . . . ?
O4 P1 C4 C9 58.8(2) . . . . ?
P1 O3 C5 C6 -121.8(5) . . . . ?
P1 O4 C7 C8 -174.1(4) . . . . ?
N3 C4 C9 C12 78.1(4) . . . . ?
P1 C4 C9 C12 -55.3(4) . . . . ?
N3 C4 C9 C11 -42.3(4) . . . . ?
P1 C4 C9 C11 -175.7(3) . . . . ?
N3 C4 C9 C10 -160.0(4) . . . . ?
P1 C4 C9 C10 66.6(4) . . . . ?
O2 N3 C13 C37 68.2(3) . . . . ?
C4 N3 C13 C37 -173.8(3) . . . . ?
O2 N3 C13 C36 -53.6(3) . . . . ?
C4 N3 C13 C36 64.5(3) . . . . ?
O2 N3 C13 C14 -176.3(3) . . . . ?
C4 N3 C13 C14 -58.2(3) . . . . ?
C34 N2 C15 C18 -2.1(4) . . . . ?
Zn1 N2 C15 C18 -177.6(2) . . . . ?
C34 N2 C15 C31 177.9(3) . . . . ?
Zn1 N2 C15 C31 2.4(3) . . . . ?
O2 C31 C15 N2 179.3(2) . . . . ?
C35 C31 C15 N2 -58.8(3) . . . . ?
O2 C31 C15 C18 -0.8(3) . . . . ?
C35 C31 C15 C18 121.2(3) . . . . ?
N2 C34 C16 C17 1.4(6) . . . . ?
C34 C16 C17 C18 -1.3(6) . . . . ?
C16 C17 C18 C15 -0.3(6) . . . . ?
N2 C15 C18 C17 2.1(5) . . . . ?
C31 C15 C18 C17 -177.9(3) . . . . ?
Zn1 O6 C19 C32 14.3(5) . . . . ?
Zn1 O6 C19 C26 -168.3(2) . . . . ?
C20 C32 C19 O6 6.3(6) . . . . ?
C20 C32 C19 C26 -171.0(3) . . . . ?
Zn1 O5 C20 C32 -22.4(5) . . . . ?
Zn1 O5 C20 C21 157.2(3) . . . . ?
C19 C32 C20 O5 -1.5(6) . . . . ?
C19 C32 C20 C21 178.9(4) . . . . ?
O5 C20 C21 F5' 167(3) . . . . ?
C32 C20 C21 F5' -13(3) . . . . ?
O5 C20 C21 F4 -6(2) . . . . ?
C32 C20 C21 F4 173.3(19) . . . . ?
O5 C20 C21 F5 -127.5(12) . . . . ?
C32 C20 C21 F5 52.2(13) . . . . ?
O5 C20 C21 F9' 40.5(14) . . . . ?
C32 C20 C21 F9' -139.9(13) . . . . ?
O5 C20 C21 F4' -68.6(18) . . . . ?
C32 C20 C21 F4' 111.1(17) . . . . ?
O5 C20 C21 F9 120.4(7) . . . . ?
C32 C20 C21 F9 -59.9(8) . . . . ?
O6 C19 C26 F6 157.0(3) . . . . ?
C32 C19 C26 F6 -25.2(5) . . . . ?
O6 C19 C26 F8 36.8(4) . . . . ?
C32 C19 C26 F8 -145.5(3) . . . . ?
O6 C19 C26 F7 -83.2(4) . . . . ?
C32 C19 C26 F7 94.6(4) . . . . ?
Zn1 O8 C27 C28 -11.2(6) . . . . ?
Zn1 O8 C27 C33 168.1(3) . . . . ?
O8 C27 C28 C29 -3.7(7) . . . . ?
C33 C27 C28 C29 177.1(4) . . . . ?
Zn1 O7 C29 C28 23.4(5) . . . . ?
Zn1 O7 C29 C30 -156.4(3) . . . . ?
C27 C28 C29 O7 -3.2(7) . . . . ?
C27 C28 C29 C30 176.7(4) . . . . ?
O7 C29 C30 F2' -70(2) . . . . ?
C28 C29 C30 F2' 110(2) . . . . ?
O7 C29 C30 F1' 173(2) . . . . ?
C28 C29 C30 F1' -7(2) . . . . ?
O7 C29 C30 F2 -1.7(15) . . . . ?
C28 C29 C30 F2 178.4(14) . . . . ?
O7 C29 C30 F1 -123.2(18) . . . . ?
C28 C29 C30 F1 56.9(18) . . . . ?
O7 C29 C30 F3' 42(3) . . . . ?
C28 C29 C30 F3' -138(3) . . . . ?
O7 C29 C30 F3 117.2(12) . . . . ?
C28 C29 C30 F3 -62.7(13) . . . . ?
O8 C27 C33 F10 52.2(6) . . . . ?
C28 C27 C33 F10 -128.4(5) . . . . ?
O8 C27 C33 F11 -65.3(6) . . . . ?
C28 C27 C33 F11 114.1(5) . . . . ?
O8 C27 C33 F12 174.2(4) . . . . ?
C28 C27 C33 F12 -6.4(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.130
####################################################################### 
# 
# 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_5_RSSR_am64
_database_code_depnum_ccdc_archive 'CCDC 1878902'
loop_
_audit_author_name
_audit_author_address
'Irina Bagryanskaya'
;Novosibirsk Institute of Organic Chemistry
Russia
;
_audit_update_record             
;
2019-03-22 deposited with the CCDC.	2019-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
"cyclo-bis-(?-2-(1-((tert-Butyl(1-(diethoxyphosphoryl)- 2,2-dimethylpropyl)amino)oxy)ethyl)pyrazine-1,4-dioxide-kON-O:kOP=O- tetrakis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato-k2O,O')dizinc(II)"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H76 F24 N6 O20 P2 Zn2'
_chemical_formula_sum            'C58 H76 F24 N6 O20 P2 Zn2'
_chemical_formula_weight         1825.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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                   15.7902(6)
_cell_length_b                   11.3758(4)
_cell_length_c                   23.2214(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.424(2)
_cell_angle_gamma                90.00
_cell_volume                     4020.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9986
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      26.10

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1864
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7511
_exptl_absorpt_correction_T_max  0.8947
_exptl_absorpt_process_details   SADABS-2008/1

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41980
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         26.02
_reflns_number_total             7893
_reflns_number_gt                6253
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0721P)²+2.1344P] 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         7893
_refine_ls_number_parameters     594
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1366
_refine_ls_wR_factor_gt          0.1217
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.002

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 0.334037(18) 0.53923(3) 0.060878(14) 0.04452(12) Uani 1 1 d . . .
P1 P 0.44025(5) 0.56272(7) 0.20844(4) 0.0546(2) Uani 1 1 d . . .
O1 O 0.27195(13) 0.38313(18) 0.07107(10) 0.0595(5) Uani 1 1 d . . .
O2 O 0.23810(13) 0.54262(18) -0.02543(10) 0.0580(5) Uani 1 1 d . . .
O3 O 0.23974(13) 0.64471(19) 0.08579(10) 0.0612(5) Uani 1 1 d . . .
O4 O 0.38311(13) 0.69760(18) 0.03721(10) 0.0615(5) Uani 1 1 d . . .
O5 O 0.40824(13) 0.52714(17) 0.14548(9) 0.0546(5) Uani 1 1 d . . .
O6 O 0.49067(17) 0.68315(19) 0.21801(11) 0.0763(7) Uani 1 1 d . . .
O7 O 0.36286(17) 0.5854(3) 0.23690(12) 0.0871(8) Uani 1 1 d . . .
O8 O 0.58074(12) 0.46281(15) 0.17767(8) 0.0472(4) Uani 1 1 d . . .
O9 O 0.71029(19) 0.7611(2) 0.18020(11) 0.0872(8) Uani 1 1 d . . .
O10 O 0.42643(11) 0.45173(16) 0.02848(8) 0.0470(4) Uani 1 1 d . . .
N1 N 0.57635(15) 0.3978(2) 0.23096(10) 0.0490(5) Uani 1 1 d . . .
N2 N 0.67433(17) 0.7098(2) 0.13061(11) 0.0565(6) Uani 1 1 d . . .
N3 N 0.60437(13) 0.60142(18) 0.02365(9) 0.0409(5) Uani 1 1 d . . .
C1 C 0.1971(2) 0.3494(3) 0.04306(16) 0.0630(8) Uani 1 1 d . . .
C2 C 0.1406(2) 0.3987(3) -0.00669(17) 0.0706(9) Uani 1 1 d . . .
H2A H 0.0847 0.3671 -0.0212 0.085 Uiso 1 1 calc R . .
C3 C 0.16485(18) 0.4940(3) -0.03569(14) 0.0550(7) Uani 1 1 d . A .
C4 C 0.0946(2) 0.5470(4) -0.08791(19) 0.0787(11) Uani 1 1 d . . .
C5 C 0.1677(3) 0.2379(5) 0.0682(3) 0.1134(19) Uani 1 1 d . . .
C6 C 0.3423(2) 0.7919(3) 0.02773(16) 0.0639(8) Uani 1 1 d . C .
C7 C 0.2635(2) 0.8224(3) 0.03968(19) 0.0745(10) Uani 1 1 d . . .
H6 H 0.2395 0.8960 0.0280 0.089 Uiso 1 1 calc R . .
C8 C 0.2199(2) 0.7472(3) 0.06818(16) 0.0644(8) Uani 1 1 d . B .
C9 C 0.1360(3) 0.7937(5) 0.0823(3) 0.0964(14) Uani 1 1 d . . .
C10 C 0.3891(3) 0.8881(4) 0.0012(3) 0.0928(13) Uani 1 1 d . . .
C11 C 0.51455(19) 0.4600(3) 0.25880(12) 0.0515(7) Uani 1 1 d . . .
H28 H 0.4759 0.3980 0.2666 0.062 Uiso 1 1 calc R . .
C12 C 0.5639(2) 0.5097(3) 0.32360(13) 0.0633(8) Uani 1 1 d . . .
C13 C 0.4993(3) 0.5744(4) 0.35143(17) 0.0838(11) Uani 1 1 d . . .
H18 H 0.5278 0.5928 0.3924 0.126 Uiso 1 1 calc R . .
H17 H 0.4493 0.5251 0.3496 0.126 Uiso 1 1 calc R . .
H19 H 0.4804 0.6457 0.3297 0.126 Uiso 1 1 calc R . .
C14 C 0.6406(3) 0.5913(4) 0.32463(16) 0.0817(11) Uani 1 1 d . . .
H14 H 0.6638 0.6215 0.3643 0.123 Uiso 1 1 calc R . .
H15 H 0.6208 0.6553 0.2975 0.123 Uiso 1 1 calc R . .
H16 H 0.6856 0.5485 0.3128 0.123 Uiso 1 1 calc R . .
C15 C 0.6001(3) 0.4033(4) 0.36383(15) 0.0839(11) Uani 1 1 d . . .
H15A H 0.5530 0.3502 0.3640 0.126 Uiso 1 1 calc R . .
H15B H 0.6266 0.4299 0.4038 0.126 Uiso 1 1 calc R . .
H15C H 0.6434 0.3636 0.3487 0.126 Uiso 1 1 calc R . .
C16 C 0.5486(2) 0.2743(2) 0.20833(14) 0.0585(7) Uani 1 1 d . . .
C17 C 0.6212(3) 0.2262(3) 0.18302(18) 0.0780(10) Uani 1 1 d . . .
H17A H 0.6763 0.2301 0.2130 0.117 Uiso 1 1 calc R . .
H17B H 0.6246 0.2723 0.1491 0.117 Uiso 1 1 calc R . .
H17C H 0.6085 0.1460 0.1710 0.117 Uiso 1 1 calc R . .
C18 C 0.4618(2) 0.2683(3) 0.16145(17) 0.0768(10) Uani 1 1 d . . .
H23 H 0.4635 0.3189 0.1287 0.115 Uiso 1 1 calc R . .
H22 H 0.4156 0.2933 0.1785 0.115 Uiso 1 1 calc R . .
H21 H 0.4510 0.1890 0.1473 0.115 Uiso 1 1 calc R . .
C19 C 0.5451(3) 0.1987(3) 0.26248(17) 0.0807(11) Uani 1 1 d . . .
H25 H 0.5354 0.1180 0.2504 0.121 Uiso 1 1 calc R . .
H24 H 0.4979 0.2253 0.2781 0.121 Uiso 1 1 calc R . .
H26 H 0.5997 0.2055 0.2928 0.121 Uiso 1 1 calc R . .
C20 C 0.65624(17) 0.5352(2) 0.18789(12) 0.0476(6) Uani 1 1 d . . .
H7 H 0.6535 0.5941 0.2182 0.057 Uiso 1 1 calc R . .
C21 C 0.7430(2) 0.4717(3) 0.20736(16) 0.0668(9) Uani 1 1 d . . .
H8 H 0.7472 0.4155 0.1774 0.100 Uiso 1 1 calc R . .
H10 H 0.7470 0.4317 0.2444 0.100 Uiso 1 1 calc R . .
H9 H 0.7902 0.5274 0.2127 0.100 Uiso 1 1 calc R . .
C22 C 0.64504(16) 0.5960(2) 0.12901(11) 0.0417(5) Uani 1 1 d . . .
C23 C 0.61020(16) 0.5441(2) 0.07517(11) 0.0395(5) Uani 1 1 d . . .
H27 H 0.5899 0.4671 0.0740 0.047 Uiso 1 1 calc R . .
C24 C 0.6303(2) 0.7135(2) 0.02549(13) 0.0559(7) Uani 1 1 d . . .
H24A H 0.6244 0.7547 -0.0099 0.067 Uiso 1 1 calc R . .
C25 C 0.6647(2) 0.7671(3) 0.07789(15) 0.0670(9) Uani 1 1 d . . .
H25A H 0.6824 0.8452 0.0782 0.080 Uiso 1 1 calc R . .
C26 C 0.4522(4) 0.7856(4) 0.1886(3) 0.141(3) Uani 1 1 d D . .
H26A H 0.4393 0.7729 0.1458 0.169 Uiso 1 1 calc R . .
H26B H 0.3969 0.7992 0.1982 0.169 Uiso 1 1 calc R . .
C27 C 0.5034(6) 0.8846(5) 0.2030(5) 0.245(6) Uani 1 1 d D . .
H27A H 0.4734 0.9504 0.1807 0.367 Uiso 1 1 calc R . .
H27B H 0.5582 0.8724 0.1933 0.367 Uiso 1 1 calc R . .
H27C H 0.5145 0.9001 0.2450 0.367 Uiso 1 1 calc R . .
C28 C 0.2854(3) 0.5132(6) 0.2234(2) 0.1160(17) Uani 1 1 d . . .
H28A H 0.2638 0.5052 0.1803 0.139 Uiso 1 1 calc R . .
H28B H 0.3010 0.4354 0.2399 0.139 Uiso 1 1 calc R . .
C29 C 0.2176(5) 0.5588(9) 0.2461(4) 0.217(5) Uani 1 1 d . . .
H29A H 0.1678 0.5071 0.2357 0.326 Uiso 1 1 calc R . .
H29B H 0.2008 0.6351 0.2291 0.326 Uiso 1 1 calc R . .
H29C H 0.2380 0.5654 0.2887 0.326 Uiso 1 1 calc R . .
F1 F 0.0374(12) 0.602(2) -0.0701(5) 0.170(11) Uani 0.50(2) 1 d P A 1
F2 F 0.0527(17) 0.4693(10) -0.1265(7) 0.189(11) Uani 0.50(2) 1 d P A 1
F3 F 0.1239(6) 0.6209(16) -0.1191(6) 0.123(6) Uani 0.50(2) 1 d P A 1
F1' F 0.0167(4) 0.5113(16) -0.0934(7) 0.127(6) Uani 0.50(2) 1 d P A 2
F2' F 0.1109(8) 0.518(2) -0.1367(3) 0.180(9) Uani 0.50(2) 1 d P A 2
F3' F 0.0938(12) 0.6588(8) -0.0843(10) 0.164(10) Uani 0.50(2) 1 d P A 2
F4 F 0.0904(2) 0.2016(3) 0.04253(19) 0.1750(18) Uani 1 1 d . . .
F5 F 0.2234(3) 0.1538(3) 0.0693(3) 0.222(3) Uani 1 1 d . . .
F6 F 0.1690(3) 0.2516(5) 0.1235(2) 0.210(3) Uani 1 1 d . . .
F7 F 0.1013(6) 0.8854(8) 0.0509(6) 0.153(4) Uani 0.80(2) 1 d P B 1
F8 F 0.1538(6) 0.8224(14) 0.1394(3) 0.175(5) Uani 0.80(2) 1 d P B 1
F9 F 0.0750(4) 0.7145(6) 0.0734(7) 0.158(4) Uani 0.80(2) 1 d P B 1
F7' F 0.150(3) 0.899(2) 0.100(3) 0.150(19) Uani 0.20(2) 1 d P B 2
F8' F 0.1137(18) 0.736(3) 0.1191(18) 0.126(14) Uani 0.20(2) 1 d P B 2
F9' F 0.0725(16) 0.794(6) 0.0384(15) 0.191(17) Uani 0.20(2) 1 d PU B 2
F10 F 0.4316(9) 0.8458(7) -0.0357(4) 0.134(4) Uani 0.663(15) 1 d P C 1
F11 F 0.3402(8) 0.9683(13) -0.0252(10) 0.219(10) Uani 0.663(15) 1 d P C 1
F12 F 0.4553(9) 0.9294(11) 0.0449(3) 0.154(5) Uani 0.663(15) 1 d P C 1
F10' F 0.347(2) 0.903(3) -0.0565(7) 0.167(12) Uani 0.337(15) 1 d P C 2
F11' F 0.3801(16) 0.9945(10) 0.0200(13) 0.140(8) Uani 0.337(15) 1 d P C 2
F12' F 0.4636(9) 0.8703(18) 0.0037(18) 0.156(10) Uani 0.337(15) 1 d PU C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O5 2.007(2) . ?
Zn1 O10 2.0662(19) . ?
Zn1 O1 2.0722(19) . ?
Zn1 O4 2.0916(19) . ?
Zn1 O3 2.109(2) . ?
Zn1 O2 2.167(2) . ?
P1 O5 1.471(2) . ?
P1 O7 1.558(3) . ?
P1 O6 1.570(2) . ?
P1 C11 1.839(3) . ?
O1 C1 1.248(4) . ?
O2 C3 1.247(3) . ?
O3 C8 1.247(4) . ?
O4 C6 1.241(4) . ?
O6 C26 1.404(5) . ?
O7 C28 1.437(5) . ?
O8 C20 1.416(3) . ?
O8 N1 1.459(3) . ?
O9 N2 1.281(3) . ?
O10 N3 1.324(3) 3_665 ?
N1 C11 1.485(4) . ?
N1 C16 1.523(4) . ?
N2 C25 1.360(4) . ?
N2 C22 1.371(3) . ?
N3 O10 1.324(3) 3_665 ?
N3 C24 1.336(3) . ?
N3 C23 1.344(3) . ?
C1 C2 1.377(5) . ?
C1 C5 1.520(5) . ?
C2 C3 1.382(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.533(5) . ?
C4 F1 1.256(8) . ?
C4 F1' 1.268(7) . ?
C4 F2' 1.272(10) . ?
C4 F3 1.275(9) . ?
C4 F3' 1.275(10) . ?
C4 F2 1.306(9) . ?
C5 F4 1.277(5) . ?
C5 F6 1.288(8) . ?
C5 F5 1.294(7) . ?
C6 C7 1.388(5) . ?
C6 C10 1.539(5) . ?
C7 C8 1.374(5) . ?
C7 H6 0.9300 . ?
C8 C9 1.540(5) . ?
C9 F8' 1.20(2) . ?
C9 F9' 1.23(3) . ?
C9 F7' 1.26(2) . ?
C9 F7 1.308(8) . ?
C9 F9 1.295(8) . ?
C9 F8 1.319(9) . ?
C10 F12' 1.180(11) . ?
C10 F11 1.245(9) . ?
C10 F10 1.311(9) . ?
C10 F12 1.335(9) . ?
C10 F10' 1.337(19) . ?
C10 F11' 1.308(14) . ?
C11 C12 1.602(4) . ?
C11 H28 0.9800 . ?
C12 C14 1.520(5) . ?
C12 C13 1.533(5) . ?
C12 C15 1.543(5) . ?
C13 H18 0.9600 . ?
C13 H17 0.9600 . ?
C13 H19 0.9600 . ?
C14 H14 0.9600 . ?
C14 H15 0.9600 . ?
C14 H16 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C18 1.508(5) . ?
C16 C17 1.522(5) . ?
C16 C19 1.537(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H23 0.9600 . ?
C18 H22 0.9600 . ?
C18 H21 0.9600 . ?
C19 H25 0.9600 . ?
C19 H24 0.9600 . ?
C19 H26 0.9600 . ?
C20 C22 1.500(4) . ?
C20 C21 1.509(4) . ?
C20 H7 0.9800 . ?
C21 H8 0.9600 . ?
C21 H10 0.9600 . ?
C21 H9 0.9600 . ?
C22 C23 1.360(3) . ?
C23 H27 0.9300 . ?
C24 C25 1.340(4) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 C27 1.376(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.413(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Zn1 O10 92.21(8) . . ?
O5 Zn1 O1 90.02(8) . . ?
O10 Zn1 O1 91.72(8) . . ?
O5 Zn1 O4 98.95(9) . . ?
O10 Zn1 O4 88.43(8) . . ?
O1 Zn1 O4 171.02(8) . . ?
O5 Zn1 O3 92.37(9) . . ?
O10 Zn1 O3 172.82(8) . . ?
O1 Zn1 O3 93.80(8) . . ?
O4 Zn1 O3 85.41(8) . . ?
O5 Zn1 O2 171.48(8) . . ?
O10 Zn1 O2 93.40(7) . . ?
O1 Zn1 O2 83.41(8) . . ?
O4 Zn1 O2 87.62(8) . . ?
O3 Zn1 O2 82.69(9) . . ?
O5 P1 O7 111.49(14) . . ?
O5 P1 O6 114.08(13) . . ?
O7 P1 O6 102.75(16) . . ?
O5 P1 C11 116.73(13) . . ?
O7 P1 C11 105.99(15) . . ?
O6 P1 C11 104.53(13) . . ?
C1 O1 Zn1 127.9(2) . . ?
C3 O2 Zn1 123.6(2) . . ?
C8 O3 Zn1 125.2(2) . . ?
C6 O4 Zn1 125.5(2) . . ?
P1 O5 Zn1 155.64(13) . . ?
C26 O6 P1 121.2(3) . . ?
C28 O7 P1 122.0(3) . . ?
C20 O8 N1 112.37(19) . . ?
N3 O10 Zn1 115.44(14) 3_665 . ?
O8 N1 C11 108.23(19) . . ?
O8 N1 C16 104.4(2) . . ?
C11 N1 C16 115.3(2) . . ?
O9 N2 C25 120.5(3) . . ?
O9 N2 C22 121.3(2) . . ?
C25 N2 C22 118.2(2) . . ?
O10 N3 C24 120.0(2) 3_665 . ?
O10 N3 C23 120.9(2) 3_665 . ?
C24 N3 C23 119.1(2) . . ?
O1 C1 C2 128.6(3) . . ?
O1 C1 C5 113.6(3) . . ?
C2 C1 C5 117.8(3) . . ?
C1 C2 C3 121.8(3) . . ?
C1 C2 H2A 119.1 . . ?
C3 C2 H2A 119.1 . . ?
O2 C3 C2 128.2(3) . . ?
O2 C3 C4 114.6(3) . . ?
C2 C3 C4 117.2(3) . . ?
F1 C4 F1' 55.3(8) . . ?
F1 C4 F2' 139.3(8) . . ?
F1' C4 F2' 104.4(8) . . ?
F1 C4 F3 105.1(9) . . ?
F1' C4 F3 130.1(6) . . ?
F2' C4 F3 58.4(8) . . ?
F1 C4 F3' 57.3(8) . . ?
F1' C4 F3' 107.5(8) . . ?
F2' C4 F3' 109.2(11) . . ?
F3 C4 F3' 52.5(8) . . ?
F1 C4 F2 106.7(10) . . ?
F1' C4 F2 54.2(8) . . ?
F2' C4 F2 52.9(9) . . ?
F3 C4 F2 104.5(10) . . ?
F3' C4 F2 135.1(7) . . ?
F1 C4 C3 111.7(5) . . ?
F1' C4 C3 115.6(5) . . ?
F2' C4 C3 109.0(7) . . ?
F3 C4 C3 114.4(5) . . ?
F3' C4 C3 111.0(6) . . ?
F2 C4 C3 113.8(5) . . ?
F4 C5 F6 105.3(5) . . ?
F4 C5 F5 109.3(6) . . ?
F6 C5 F5 103.9(5) . . ?
F4 C5 C1 116.3(4) . . ?
F6 C5 C1 110.8(5) . . ?
F5 C5 C1 110.4(5) . . ?
O4 C6 C7 129.1(3) . . ?
O4 C6 C10 113.8(3) . . ?
C7 C6 C10 117.0(3) . . ?
C8 C7 C6 122.1(3) . . ?
C8 C7 H6 118.9 . . ?
C6 C7 H6 118.9 . . ?
O3 C8 C7 128.7(3) . . ?
O3 C8 C9 114.0(4) . . ?
C7 C8 C9 117.3(3) . . ?
F8' C9 F9' 105(2) . . ?
F8' C9 F7' 111(2) . . ?
F9' C9 F7' 107(2) . . ?
F8' C9 F7 132.5(9) . . ?
F9' C9 F7 53(3) . . ?
F7' C9 F7 55(2) . . ?
F8' C9 F9 52.1(19) . . ?
F9' C9 F9 57(3) . . ?
F7' C9 F9 140.4(13) . . ?
F7 C9 F9 106.4(6) . . ?
F8' C9 F8 56.5(19) . . ?
F9' C9 F8 138.1(16) . . ?
F7' C9 F8 58(2) . . ?
F7 C9 F8 108.0(7) . . ?
F9 C9 F8 106.5(8) . . ?
F8' C9 C8 113.1(9) . . ?
F9' C9 C8 112.5(16) . . ?
F7' C9 C8 107.8(13) . . ?
F7 C9 C8 114.3(5) . . ?
F9 C9 C8 111.9(4) . . ?
F8 C9 C8 109.5(5) . . ?
F12' C10 F11 129.1(9) . . ?
F12' C10 F10 45.0(17) . . ?
F11 C10 F10 107.9(10) . . ?
F12' C10 F12 56.8(16) . . ?
F11 C10 F12 112.0(9) . . ?
F10 C10 F12 101.1(6) . . ?
F12' C10 F10' 107.2(17) . . ?
F11 C10 F10' 48.6(10) . . ?
F10 C10 F10' 66.3(12) . . ?
F12 C10 F10' 142.9(10) . . ?
F12' C10 F11' 109.7(13) . . ?
F11 C10 F11' 51.5(8) . . ?
F10 C10 F11' 132.7(9) . . ?
F12 C10 F11' 63.4(9) . . ?
F10' C10 F11' 98.6(13) . . ?
F12' C10 C6 115.9(6) . . ?
F11 C10 C6 114.6(7) . . ?
F10 C10 C6 112.6(5) . . ?
F12 C10 C6 107.9(5) . . ?
F10' C10 C6 109.1(10) . . ?
F11' C10 C6 114.7(9) . . ?
N1 C11 C12 111.4(2) . . ?
N1 C11 P1 114.06(18) . . ?
C12 C11 P1 116.2(2) . . ?
N1 C11 H28 104.6 . . ?
C12 C11 H28 104.6 . . ?
P1 C11 H28 104.6 . . ?
C14 C12 C13 108.5(3) . . ?
C14 C12 C15 107.7(3) . . ?
C13 C12 C15 107.6(3) . . ?
C14 C12 C11 114.6(3) . . ?
C13 C12 C11 110.7(3) . . ?
C15 C12 C11 107.5(3) . . ?
C12 C13 H18 109.5 . . ?
C12 C13 H17 109.5 . . ?
H18 C13 H17 109.5 . . ?
C12 C13 H19 109.5 . . ?
H18 C13 H19 109.5 . . ?
H17 C13 H19 109.5 . . ?
C12 C14 H14 109.5 . . ?
C12 C14 H15 109.5 . . ?
H14 C14 H15 109.5 . . ?
C12 C14 H16 109.5 . . ?
H14 C14 H16 109.5 . . ?
H15 C14 H16 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 . . ?
C18 C16 C17 109.8(3) . . ?
C18 C16 N1 114.4(2) . . ?
C17 C16 N1 106.7(3) . . ?
C18 C16 C19 110.0(3) . . ?
C17 C16 C19 108.0(3) . . ?
N1 C16 C19 107.7(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H23 109.5 . . ?
C16 C18 H22 109.5 . . ?
H23 C18 H22 109.5 . . ?
C16 C18 H21 109.5 . . ?
H23 C18 H21 109.5 . . ?
H22 C18 H21 109.5 . . ?
C16 C19 H25 109.5 . . ?
C16 C19 H24 109.5 . . ?
H25 C19 H24 109.5 . . ?
C16 C19 H26 109.5 . . ?
H25 C19 H26 109.5 . . ?
H24 C19 H26 109.5 . . ?
O8 C20 C22 103.0(2) . . ?
O8 C20 C21 115.4(2) . . ?
C22 C20 C21 111.8(2) . . ?
O8 C20 H7 108.8 . . ?
C22 C20 H7 108.8 . . ?
C21 C20 H7 108.8 . . ?
C20 C21 H8 109.5 . . ?
C20 C21 H10 109.5 . . ?
H8 C21 H10 109.5 . . ?
C20 C21 H9 109.5 . . ?
H8 C21 H9 109.5 . . ?
H10 C21 H9 109.5 . . ?
C23 C22 N2 119.1(2) . . ?
C23 C22 C20 123.9(2) . . ?
N2 C22 C20 117.0(2) . . ?
N3 C23 C22 121.5(2) . . ?
N3 C23 H27 119.3 . . ?
C22 C23 H27 119.3 . . ?
N3 C24 C25 120.7(3) . . ?
N3 C24 H24A 119.7 . . ?
C25 C24 H24A 119.7 . . ?
C24 C25 N2 121.3(3) . . ?
C24 C25 H25A 119.3 . . ?
N2 C25 H25A 119.3 . . ?
C27 C26 O6 114.3(5) . . ?
C27 C26 H26A 108.7 . . ?
O6 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
O6 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 . . ?
C29 C28 O7 113.2(6) . . ?
C29 C28 H28A 108.9 . . ?
O7 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
O7 C28 H28B 108.9 . . ?
H28A C28 H28B 107.8 . . ?
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 . . ?

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 Zn1 O1 C1 155.0(3) . . . . ?
O10 Zn1 O1 C1 -112.8(3) . . . . ?
O4 Zn1 O1 C1 -22.0(7) . . . . ?
O3 Zn1 O1 C1 62.6(3) . . . . ?
O2 Zn1 O1 C1 -19.6(3) . . . . ?
O5 Zn1 O2 C3 -12.9(7) . . . . ?
O10 Zn1 O2 C3 118.2(2) . . . . ?
O1 Zn1 O2 C3 26.8(2) . . . . ?
O4 Zn1 O2 C3 -153.5(2) . . . . ?
O3 Zn1 O2 C3 -67.9(2) . . . . ?
O5 Zn1 O3 C8 118.6(3) . . . . ?
O10 Zn1 O3 C8 -11.0(8) . . . . ?
O1 Zn1 O3 C8 -151.2(3) . . . . ?
O4 Zn1 O3 C8 19.8(3) . . . . ?
O2 Zn1 O3 C8 -68.3(3) . . . . ?
O5 Zn1 O4 C6 -110.6(3) . . . . ?
O10 Zn1 O4 C6 157.4(3) . . . . ?
O1 Zn1 O4 C6 66.3(7) . . . . ?
O3 Zn1 O4 C6 -18.9(3) . . . . ?
O2 Zn1 O4 C6 63.9(3) . . . . ?
O7 P1 O5 Zn1 49.5(4) . . . . ?
O6 P1 O5 Zn1 -66.4(4) . . . . ?
C11 P1 O5 Zn1 171.4(3) . . . . ?
O10 Zn1 O5 P1 153.9(3) . . . . ?
O1 Zn1 O5 P1 -114.3(3) . . . . ?
O4 Zn1 O5 P1 65.2(3) . . . . ?
O3 Zn1 O5 P1 -20.5(3) . . . . ?
O2 Zn1 O5 P1 -74.9(7) . . . . ?
O5 P1 O6 C26 54.3(5) . . . . ?
O7 P1 O6 C26 -66.5(5) . . . . ?
C11 P1 O6 C26 -177.1(4) . . . . ?
O5 P1 O7 C28 38.6(4) . . . . ?
O6 P1 O7 C28 161.2(4) . . . . ?
C11 P1 O7 C28 -89.4(4) . . . . ?
O5 Zn1 O10 N3 155.91(16) . . . 3_665 ?
O1 Zn1 O10 N3 65.82(16) . . . 3_665 ?
O4 Zn1 O10 N3 -105.19(16) . . . 3_665 ?
O3 Zn1 O10 N3 -74.5(6) . . . 3_665 ?
O2 Zn1 O10 N3 -17.68(16) . . . 3_665 ?
C20 O8 N1 C11 100.0(2) . . . . ?
C20 O8 N1 C16 -136.7(2) . . . . ?
Zn1 O1 C1 C2 9.2(6) . . . . ?
Zn1 O1 C1 C5 -171.8(4) . . . . ?
O1 C1 C2 C3 4.8(6) . . . . ?
C5 C1 C2 C3 -174.2(4) . . . . ?
Zn1 O2 C3 C2 -25.6(5) . . . . ?
Zn1 O2 C3 C4 155.5(2) . . . . ?
C1 C2 C3 O2 5.3(6) . . . . ?
C1 C2 C3 C4 -175.8(4) . . . . ?
O2 C3 C4 F1 -108.9(16) . . . . ?
C2 C3 C4 F1 72.1(17) . . . . ?
O2 C3 C4 F1' -169.6(12) . . . . ?
C2 C3 C4 F1' 11.4(13) . . . . ?
O2 C3 C4 F2' 73.3(14) . . . . ?
C2 C3 C4 F2' -105.7(14) . . . . ?
O2 C3 C4 F3 10.3(13) . . . . ?
C2 C3 C4 F3 -168.8(12) . . . . ?
O2 C3 C4 F3' -46.9(16) . . . . ?
C2 C3 C4 F3' 134.0(16) . . . . ?
O2 C3 C4 F2 130.3(17) . . . . ?
C2 C3 C4 F2 -48.7(17) . . . . ?
O1 C1 C5 F4 177.6(5) . . . . ?
C2 C1 C5 F4 -3.3(8) . . . . ?
O1 C1 C5 F6 57.5(6) . . . . ?
C2 C1 C5 F6 -123.4(5) . . . . ?
O1 C1 C5 F5 -57.1(7) . . . . ?
C2 C1 C5 F5 122.0(5) . . . . ?
Zn1 O4 C6 C7 12.1(5) . . . . ?
Zn1 O4 C6 C10 -170.4(3) . . . . ?
O4 C6 C7 C8 3.2(6) . . . . ?
C10 C6 C7 C8 -174.2(4) . . . . ?
Zn1 O3 C8 C7 -14.0(5) . . . . ?
Zn1 O3 C8 C9 167.5(3) . . . . ?
C6 C7 C8 O3 -2.0(6) . . . . ?
C6 C7 C8 C9 176.4(4) . . . . ?
O3 C8 C9 F8' 15(3) . . . . ?
C7 C8 C9 F8' -163(3) . . . . ?
O3 C8 C9 F9' -104(4) . . . . ?
C7 C8 C9 F9' 78(4) . . . . ?
O3 C8 C9 F7' 138(3) . . . . ?
C7 C8 C9 F7' -40(3) . . . . ?
O3 C8 C9 F7 -162.2(9) . . . . ?
C7 C8 C9 F7 19.1(10) . . . . ?
O3 C8 C9 F9 -41.3(10) . . . . ?
C7 C8 C9 F9 140.1(9) . . . . ?
O3 C8 C9 F8 76.5(10) . . . . ?
C7 C8 C9 F8 -102.1(10) . . . . ?
O4 C6 C10 F12' -14(3) . . . . ?
C7 C6 C10 F12' 164(2) . . . . ?
O4 C6 C10 F11 159.2(14) . . . . ?
C7 C6 C10 F11 -23.0(15) . . . . ?
O4 C6 C10 F10 35.3(9) . . . . ?
C7 C6 C10 F10 -146.9(8) . . . . ?
O4 C6 C10 F12 -75.4(9) . . . . ?
C7 C6 C10 F12 102.4(9) . . . . ?
O4 C6 C10 F10' 106.9(17) . . . . ?
C7 C6 C10 F10' -75.3(17) . . . . ?
O4 C6 C10 F11' -143.7(15) . . . . ?
C7 C6 C10 F11' 34.1(16) . . . . ?
O8 N1 C11 C12 -115.6(2) . . . . ?
C16 N1 C11 C12 127.9(3) . . . . ?
O8 N1 C11 P1 18.4(3) . . . . ?
C16 N1 C11 P1 -98.1(2) . . . . ?
O5 P1 C11 N1 36.5(3) . . . . ?
O7 P1 C11 N1 161.3(2) . . . . ?
O6 P1 C11 N1 -90.5(2) . . . . ?
O5 P1 C11 C12 168.3(2) . . . . ?
O7 P1 C11 C12 -66.9(3) . . . . ?
O6 P1 C11 C12 41.2(3) . . . . ?
N1 C11 C12 C14 56.5(4) . . . . ?
P1 C11 C12 C14 -76.4(3) . . . . ?
N1 C11 C12 C13 179.6(3) . . . . ?
P1 C11 C12 C13 46.6(4) . . . . ?
N1 C11 C12 C15 -63.2(3) . . . . ?
P1 C11 C12 C15 163.9(2) . . . . ?
O8 N1 C16 C18 -59.1(3) . . . . ?
C11 N1 C16 C18 59.6(4) . . . . ?
O8 N1 C16 C17 62.5(3) . . . . ?
C11 N1 C16 C17 -178.8(2) . . . . ?
O8 N1 C16 C19 178.3(2) . . . . ?
C11 N1 C16 C19 -63.0(3) . . . . ?
N1 O8 C20 C22 -177.70(19) . . . . ?
N1 O8 C20 C21 60.1(3) . . . . ?
O9 N2 C22 C23 -177.7(3) . . . . ?
C25 N2 C22 C23 2.0(4) . . . . ?
O9 N2 C22 C20 0.6(4) . . . . ?
C25 N2 C22 C20 -179.8(3) . . . . ?
O8 C20 C22 C23 -36.5(3) . . . . ?
C21 C20 C22 C23 88.0(3) . . . . ?
O8 C20 C22 N2 145.3(2) . . . . ?
C21 C20 C22 N2 -90.2(3) . . . . ?
O10 N3 C23 C22 177.3(2) 3_665 . . . ?
C24 N3 C23 C22 -2.6(4) . . . . ?
N2 C22 C23 N3 0.4(4) . . . . ?
C20 C22 C23 N3 -177.7(2) . . . . ?
O10 N3 C24 C25 -177.4(3) 3_665 . . . ?
C23 N3 C24 C25 2.4(4) . . . . ?
N3 C24 C25 N2 -0.1(5) . . . . ?
O9 N2 C25 C24 177.5(3) . . . . ?
C22 N2 C25 C24 -2.2(5) . . . . ?
P1 O6 C26 C27 178.1(7) . . . . ?
P1 O7 C28 C29 -170.6(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.056
####################################################################### 
# 
# 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_2_RRSS_am57
_database_code_depnum_ccdc_archive 'CCDC 1878898'
loop_
_audit_author_name
_audit_author_address
'Irina Bagryanskaya'
;Novosibirsk Institute of Organic Chemistry
Russia
;
_audit_update_record             
;
2019-03-22 deposited with the CCDC.	2019-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
"[Diethyl-(1-(tert-butyl(2-hydroxy-1-(pyridin-2-yl)ethoxy)amino)- 2,2-dimethylpropyl)phosphonate-k2NPy,OP=O- bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato-k2O,O')zinc(II)]"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H37 F12 N2 O9 P Zn'
_chemical_formula_sum            'C30 H37 F12 N2 O9 P Zn'
_chemical_formula_weight         893.96

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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                   13.1210(11)
_cell_length_b                   12.1695(9)
_cell_length_c                   25.591(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.367(4)
_cell_angle_gamma                90.00
_cell_volume                     4042.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9959
_cell_measurement_theta_min      3.70
_cell_measurement_theta_max      23.24

_exptl_crystal_description       plate-prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1824
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7769
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_process_details   SADABS-2008/1

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            56525
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         25.03
_reflns_number_total             7134
_reflns_number_gt                5373
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1404P)²+9.2230P] 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         7134
_refine_ls_number_parameters     510
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0702
_refine_ls_wR_factor_ref         0.2487
_refine_ls_wR_factor_gt          0.1898
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.003

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 0.35914(5) 0.31331(5) 0.38075(2) 0.0566(3) Uani 1 1 d . . .
P1 P 0.16669(9) 0.13354(10) 0.41295(5) 0.0471(3) Uani 1 1 d . . .
O4 O 0.3055(4) 0.2796(4) 0.30129(17) 0.0765(12) Uani 1 1 d . . .
O3 O 0.2801(3) 0.4647(3) 0.36826(15) 0.0619(9) Uani 1 1 d . . .
F12 F 0.1760(11) 0.6656(6) 0.2849(3) 0.260(7) Uani 1 1 d . . .
O2 O 0.4558(3) 0.1751(4) 0.38103(19) 0.0782(12) Uani 1 1 d . . .
O1 O 0.4852(4) 0.4000(4) 0.3571(2) 0.0882(14) Uani 1 1 d . . .
F11 F 0.6882(5) 0.4859(6) 0.3462(3) 0.160(3) Uani 1 1 d . . .
C32 C 0.0931(5) 0.1060(5) 0.5501(2) 0.0673(15) Uani 1 1 d . . .
H32A H 0.0682 0.0802 0.5813 0.101 Uiso 1 1 calc R . .
H32B H 0.1662 0.1174 0.5575 0.101 Uiso 1 1 calc R . .
H32C H 0.0783 0.0524 0.5225 0.101 Uiso 1 1 calc R . .
C31 C 0.0643(5) 0.2994(5) 0.5761(2) 0.0672(15) Uani 1 1 d . . .
H31A H 0.0309 0.3673 0.5648 0.101 Uiso 1 1 calc R . .
H31B H 0.1373 0.3108 0.5834 0.101 Uiso 1 1 calc R . .
H31C H 0.0395 0.2741 0.6075 0.101 Uiso 1 1 calc R . .
C30 C -0.0767(5) 0.1965(5) 0.5224(3) 0.0714(16) Uani 1 1 d . . .
H30A H -0.1098 0.2647 0.5113 0.107 Uiso 1 1 calc R . .
H30B H -0.1000 0.1720 0.5542 0.107 Uiso 1 1 calc R . .
H30C H -0.0934 0.1423 0.4952 0.107 Uiso 1 1 calc R . .
O8 O 0.2438(3) 0.2090(3) 0.39639(14) 0.0556(9) Uani 1 1 d . . .
C5 C -0.0963(7) 0.3308(8) 0.4110(3) 0.115(3) Uani 1 1 d . . .
H5A H -0.0592 0.3850 0.4335 0.172 Uiso 1 1 calc R . .
H5B H -0.1371 0.2868 0.4313 0.172 Uiso 1 1 calc R . .
H5C H -0.1405 0.3668 0.3830 0.172 Uiso 1 1 calc R . .
C6 C -0.0867(6) 0.1755(7) 0.3528(4) 0.109(3) Uani 1 1 d . . .
H6A H -0.0430 0.1267 0.3366 0.164 Uiso 1 1 calc R . .
H6B H -0.1312 0.2143 0.3259 0.164 Uiso 1 1 calc R . .
H6C H -0.1276 0.1338 0.3739 0.164 Uiso 1 1 calc R . .
F10 F 0.5072(10) -0.0208(6) 0.3597(7) 0.288(9) Uani 1 1 d . . .
F9 F 0.5648(6) 0.5297(8) 0.2913(4) 0.207(4) Uani 1 1 d . . .
N1 N 0.4063(3) 0.3480(3) 0.46239(18) 0.0517(10) Uani 1 1 d . . .
C8 C 0.3781(5) 0.3635(6) 0.5528(3) 0.0748(17) Uani 1 1 d . . .
C9 C 0.5080(4) 0.3435(5) 0.4792(3) 0.0680(16) Uani 1 1 d . . .
O7 O 0.1869(2) 0.2674(2) 0.49700(12) 0.0439(7) Uani 1 1 d . B .
O6 O 0.2125(3) 0.0497(3) 0.45642(16) 0.0590(9) Uani 1 1 d . . .
C12 C 0.3180(5) 0.0473(5) 0.4821(3) 0.0783(18) Uani 1 1 d . . .
H12A H 0.3222 0.0759 0.5177 0.094 Uiso 1 1 calc R . .
H12B H 0.3604 0.0928 0.4628 0.094 Uiso 1 1 calc R . .
O5 O 0.1155(3) 0.0584(3) 0.36677(16) 0.0671(11) Uani 1 1 d . . .
C13 C 0.0417(6) 0.3264(10) 0.3532(4) 0.138(5) Uani 1 1 d . . .
H13A H 0.0898 0.2799 0.3388 0.208 Uiso 1 1 calc R . .
H13B H 0.0785 0.3830 0.3742 0.208 Uiso 1 1 calc R . .
H13C H -0.0043 0.3594 0.3249 0.208 Uiso 1 1 calc R . .
F8 F 0.1968(8) 0.3643(6) 0.1773(2) 0.205(4) Uani 1 1 d . . .
C17 C -0.0205(4) 0.2576(5) 0.3877(2) 0.0566(13) Uani 1 1 d . . .
C1 C 0.2625(6) 0.3459(6) 0.2684(3) 0.0756(17) Uani 1 1 d . . .
C2 C 0.2344(5) 0.4547(6) 0.2756(2) 0.0751(17) Uani 1 1 d . . .
H3 H 0.2063 0.4955 0.2462 0.090 Uiso 1 1 calc R . .
C3 C 0.2468(4) 0.5035(5) 0.3242(2) 0.0605(13) Uani 1 1 d . . .
C4 C 0.2133(8) 0.6211(7) 0.3255(3) 0.091(2) Uani 1 1 d . . .
F7 F 0.1442(14) 0.6333(9) 0.3533(7) 0.318(10) Uani 1 1 d . . .
F6 F 0.2776(11) 0.6825(5) 0.3471(6) 0.314(10) Uani 1 1 d . . .
C7 C 0.2332(13) 0.2966(9) 0.2138(3) 0.130(4) Uani 1 1 d . . .
F5 F 0.1848(12) 0.2114(8) 0.2131(3) 0.298(8) Uani 1 1 d . . .
F4 F 0.3175(10) 0.2625(10) 0.1955(3) 0.242(5) Uani 1 1 d . . .
C10 C 0.5284(6) 0.1662(7) 0.3543(3) 0.087(2) Uani 1 1 d . . .
C11 C 0.5642(11) 0.0500(12) 0.3491(5) 0.139(5) Uani 1 1 d . . .
F3 F 0.6442(10) 0.0327(9) 0.3843(4) 0.264(7) Uani 1 1 d . . .
F2 F 0.5987(8) 0.0288(7) 0.3068(3) 0.213(4) Uani 1 1 d . . .
C14 C 0.5765(6) 0.2460(9) 0.3299(3) 0.102(3) Uani 1 1 d . . .
H11 H 0.6267 0.2258 0.3096 0.122 Uiso 1 1 calc R . .
C15 C 0.5532(5) 0.3566(8) 0.3342(3) 0.091(2) Uani 1 1 d . . .
C16 C 0.6176(7) 0.4441(11) 0.3098(4) 0.116(3) Uani 1 1 d . . .
F1 F 0.6674(8) 0.4035(9) 0.2752(4) 0.250(6) Uani 1 1 d . . .
C18 C 0.3419(4) 0.3593(4) 0.4987(2) 0.0497(11) Uani 1 1 d . B .
C19 C 0.4838(6) 0.3575(7) 0.5685(3) 0.090(2) Uani 1 1 d . . .
H13 H 0.5107 0.3591 0.6042 0.108 Uiso 1 1 calc R . .
C20 C 0.5482(5) 0.3492(6) 0.5310(3) 0.084(2) Uani 1 1 d . . .
H12 H 0.6192 0.3475 0.5411 0.101 Uiso 1 1 calc R . .
C21 C 0.2280(4) 0.3689(4) 0.47994(19) 0.0458(11) Uani 1 1 d . . .
H29 H 0.2164 0.3715 0.4413 0.055 Uiso 1 1 calc R A 1
N2 N 0.0749(3) 0.2612(3) 0.48340(15) 0.0426(8) Uani 1 1 d . . .
C23 C 0.0405(4) 0.2134(4) 0.5325(2) 0.0526(12) Uani 1 1 d . B .
C24 C 0.0513(3) 0.1939(4) 0.43408(19) 0.0441(10) Uani 1 1 d . B .
H23 H 0.0102 0.1316 0.4435 0.053 Uiso 1 1 calc R . .
C25 C 0.3549(7) -0.0656(8) 0.4836(5) 0.134(4) Uani 1 1 d . . .
H15 H 0.3094 -0.1113 0.5004 0.201 Uiso 1 1 calc R . .
H16 H 0.4229 -0.0689 0.5033 0.201 Uiso 1 1 calc R . .
H17 H 0.3566 -0.0912 0.4483 0.201 Uiso 1 1 calc R . .
C26 C 0.1762(6) 0.0043(7) 0.3311(3) 0.099(3) Uani 1 1 d . . .
H19 H 0.2215 0.0574 0.3180 0.119 Uiso 1 1 calc R . .
H18 H 0.2186 -0.0523 0.3501 0.119 Uiso 1 1 calc R . .
C27 C 0.1101(9) -0.0440(10) 0.2876(4) 0.145(4) Uani 1 1 d . . .
H20 H 0.0660 -0.0972 0.3006 0.218 Uiso 1 1 calc R . .
H22 H 0.1511 -0.0793 0.2644 0.218 Uiso 1 1 calc R . .
H21 H 0.0688 0.0123 0.2686 0.218 Uiso 1 1 calc R . .
O10 O 0.2183(5) 0.5639(4) 0.4770(3) 0.080(2) Uani 0.750(10) 1 d P B 1
H1' H 0.2086 0.5553 0.4449 0.096 Uiso 0.750(10) 1 calc PR B 1
C28 C 0.1828(5) 0.4725(4) 0.5014(2) 0.0603(16) Uani 0.750(10) 1 d P B 1
H28A H 0.1082 0.4698 0.4944 0.072 Uiso 0.750(10) 1 calc PR B 1
H28B H 0.2034 0.4770 0.5393 0.072 Uiso 0.750(10) 1 calc PR B 1
O11 O 0.0919(11) 0.4965(11) 0.4827(6) 0.055(5) Uani 0.250(10) 1 d P B 2
H2' H 0.0893 0.5138 0.4515 0.066 Uiso 0.250(10) 1 calc PR B 2
C28' C 0.1828(5) 0.4725(4) 0.5014(2) 0.0603(16) Uani 0.25 1 d P B 2
H28C H 0.1863 0.4643 0.5393 0.072 Uiso 0.250(10) 1 calc PR B 2
H28D H 0.2265 0.5341 0.4953 0.072 Uiso 0.250(10) 1 calc PR B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O8 2.059(4) . ?
Zn1 O4 2.093(4) . ?
Zn1 O2 2.106(4) . ?
Zn1 O3 2.116(4) . ?
Zn1 O1 2.123(5) . ?
Zn1 N1 2.133(5) . ?
P1 O8 1.473(4) . ?
P1 O6 1.564(4) . ?
P1 O5 1.566(4) . ?
P1 C24 1.834(5) . ?
O4 C1 1.241(8) . ?
O3 C3 1.242(6) . ?
F12 C4 1.211(9) . ?
O2 C10 1.255(8) . ?
O1 C15 1.253(9) . ?
F11 C16 1.316(11) . ?
C32 C23 1.516(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C31 C23 1.528(8) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C30 C23 1.535(8) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C5 C17 1.520(9) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C17 1.525(9) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
F10 C11 1.198(16) . ?
F9 C16 1.301(13) . ?
N1 C9 1.342(7) . ?
N1 C18 1.350(7) . ?
C8 C19 1.388(9) . ?
C8 C18 1.398(8) . ?
C9 C20 1.355(10) . ?
O7 C21 1.441(6) . ?
O7 N2 1.463(5) . ?
O6 C12 1.443(7) . ?
C12 C25 1.456(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
O5 C26 1.453(7) . ?
C13 C17 1.536(10) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
F8 C7 1.284(12) . ?
C17 C24 1.603(7) . ?
C1 C2 1.394(10) . ?
C1 C7 1.518(11) . ?
C2 C3 1.367(9) . ?
C2 H3 0.9300 . ?
C3 C4 1.498(9) . ?
C4 F6 1.200(11) . ?
C4 F7 1.240(12) . ?
C7 F5 1.215(12) . ?
C7 F4 1.329(17) . ?
C10 C14 1.359(12) . ?
C10 C11 1.501(13) . ?
C11 F2 1.261(12) . ?
C11 F3 1.296(15) . ?
C14 C15 1.388(13) . ?
C14 H11 0.9300 . ?
C15 C16 1.546(12) . ?
C16 F1 1.275(12) . ?
C18 C21 1.507(7) . ?
C19 C20 1.371(11) . ?
C19 H13 0.9300 . ?
C20 H12 0.9300 . ?
C21 C28 1.529(7) . ?
C21 H29 0.9800 . ?
N2 C24 1.499(6) . ?
N2 C23 1.512(6) . ?
C24 H23 0.9800 . ?
C25 H15 0.9600 . ?
C25 H16 0.9600 . ?
C25 H17 0.9600 . ?
C26 C27 1.435(11) . ?
C26 H19 0.9700 . ?
C26 H18 0.9700 . ?
C27 H20 0.9600 . ?
C27 H22 0.9600 . ?
C27 H21 0.9600 . ?
O10 C28 1.389(8) . ?
O10 H1' 0.8200 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
O11 H2' 0.8200 . ?

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
O8 Zn1 O4 85.13(17) . . ?
O8 Zn1 O2 88.08(16) . . ?
O4 Zn1 O2 87.93(19) . . ?
O8 Zn1 O3 101.99(15) . . ?
O4 Zn1 O3 86.32(17) . . ?
O2 Zn1 O3 167.92(17) . . ?
O8 Zn1 O1 170.81(17) . . ?
O4 Zn1 O1 89.19(19) . . ?
O2 Zn1 O1 84.49(19) . . ?
O3 Zn1 O1 84.82(18) . . ?
O8 Zn1 N1 92.77(15) . . ?
O4 Zn1 N1 177.25(17) . . ?
O2 Zn1 N1 93.78(17) . . ?
O3 Zn1 N1 92.39(15) . . ?
O1 Zn1 N1 93.12(18) . . ?
O8 P1 O6 113.7(2) . . ?
O8 P1 O5 112.6(2) . . ?
O6 P1 O5 103.5(2) . . ?
O8 P1 C24 117.8(2) . . ?
O6 P1 C24 107.4(2) . . ?
O5 P1 C24 100.1(2) . . ?
C1 O4 Zn1 125.9(4) . . ?
C3 O3 Zn1 124.6(4) . . ?
C10 O2 Zn1 124.8(5) . . ?
C15 O1 Zn1 124.2(5) . . ?
C23 C32 H32A 109.5 . . ?
C23 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C23 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C23 C31 H31A 109.5 . . ?
C23 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C23 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C23 C30 H30A 109.5 . . ?
C23 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C23 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P1 O8 Zn1 174.3(3) . . ?
C17 C5 H5A 109.5 . . ?
C17 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C17 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C17 C6 H6A 109.5 . . ?
C17 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C17 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C9 N1 C18 118.4(5) . . ?
C9 N1 Zn1 116.1(4) . . ?
C18 N1 Zn1 124.9(3) . . ?
C19 C8 C18 117.7(7) . . ?
N1 C9 C20 122.6(6) . . ?
C21 O7 N2 112.3(3) . . ?
C12 O6 P1 125.5(4) . . ?
O6 C12 C25 109.0(6) . . ?
O6 C12 H12A 109.9 . . ?
C25 C12 H12A 109.9 . . ?
O6 C12 H12B 109.9 . . ?
C25 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C26 O5 P1 121.6(4) . . ?
C17 C13 H13A 109.5 . . ?
C17 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C17 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C17 C6 105.3(6) . . ?
C5 C17 C13 109.8(7) . . ?
C6 C17 C13 108.9(7) . . ?
C5 C17 C24 109.9(5) . . ?
C6 C17 C24 109.9(5) . . ?
C13 C17 C24 112.7(5) . . ?
O4 C1 C2 129.2(6) . . ?
O4 C1 C7 113.4(7) . . ?
C2 C1 C7 117.4(7) . . ?
C3 C2 C1 122.3(6) . . ?
C3 C2 H3 118.9 . . ?
C1 C2 H3 118.9 . . ?
O3 C3 C2 129.9(6) . . ?
O3 C3 C4 114.0(6) . . ?
C2 C3 C4 116.1(6) . . ?
F6 C4 F12 106.5(11) . . ?
F6 C4 F7 100.7(12) . . ?
F12 C4 F7 101.6(11) . . ?
F6 C4 C3 114.6(8) . . ?
F12 C4 C3 119.4(8) . . ?
F7 C4 C3 111.7(8) . . ?
F5 C7 F8 113.5(12) . . ?
F5 C7 F4 100.9(12) . . ?
F8 C7 F4 100.6(10) . . ?
F5 C7 C1 114.3(9) . . ?
F8 C7 C1 115.7(9) . . ?
F4 C7 C1 109.6(11) . . ?
O2 C10 C14 129.0(7) . . ?
O2 C10 C11 113.7(9) . . ?
C14 C10 C11 117.4(8) . . ?
F10 C11 F2 111.1(16) . . ?
F10 C11 F3 101.3(13) . . ?
F2 C11 F3 102.0(11) . . ?
F10 C11 C10 116.4(9) . . ?
F2 C11 C10 115.1(10) . . ?
F3 C11 C10 108.9(13) . . ?
C10 C14 C15 122.3(7) . . ?
C10 C14 H11 118.8 . . ?
C15 C14 H11 118.8 . . ?
O1 C15 C14 128.7(7) . . ?
O1 C15 C16 111.5(9) . . ?
C14 C15 C16 119.8(8) . . ?
F1 C16 F9 110.9(10) . . ?
F1 C16 F11 105.2(9) . . ?
F9 C16 F11 103.3(11) . . ?
F1 C16 C15 112.2(11) . . ?
F9 C16 C15 113.9(7) . . ?
F11 C16 C15 110.6(8) . . ?
N1 C18 C8 121.9(5) . . ?
N1 C18 C21 118.7(4) . . ?
C8 C18 C21 119.4(5) . . ?
C20 C19 C8 119.5(7) . . ?
C20 C19 H13 120.2 . . ?
C8 C19 H13 120.2 . . ?
C9 C20 C19 119.8(6) . . ?
C9 C20 H12 120.1 . . ?
C19 C20 H12 120.1 . . ?
O7 C21 C18 103.6(4) . . ?
O7 C21 C28 114.6(4) . . ?
C18 C21 C28 111.6(4) . . ?
O7 C21 H29 108.9 . . ?
C18 C21 H29 108.9 . . ?
C28 C21 H29 108.9 . . ?
O7 N2 C24 107.8(3) . . ?
O7 N2 C23 103.5(3) . . ?
C24 N2 C23 116.1(4) . . ?
N2 C23 C32 113.5(4) . . ?
N2 C23 C31 106.8(4) . . ?
C32 C23 C31 109.8(5) . . ?
N2 C23 C30 108.9(4) . . ?
C32 C23 C30 109.7(5) . . ?
C31 C23 C30 108.0(5) . . ?
N2 C24 C17 112.7(4) . . ?
N2 C24 P1 112.9(3) . . ?
C17 C24 P1 113.4(3) . . ?
N2 C24 H23 105.7 . . ?
C17 C24 H23 105.7 . . ?
P1 C24 H23 105.7 . . ?
C12 C25 H15 109.5 . . ?
C12 C25 H16 109.5 . . ?
H15 C25 H16 109.5 . . ?
C12 C25 H17 109.5 . . ?
H15 C25 H17 109.5 . . ?
H16 C25 H17 109.5 . . ?
C27 C26 O5 110.4(7) . . ?
C27 C26 H19 109.6 . . ?
O5 C26 H19 109.6 . . ?
C27 C26 H18 109.6 . . ?
O5 C26 H18 109.6 . . ?
H19 C26 H18 108.1 . . ?
C26 C27 H20 109.5 . . ?
C26 C27 H22 109.5 . . ?
H20 C27 H22 109.5 . . ?
C26 C27 H21 109.5 . . ?
H20 C27 H21 109.5 . . ?
H22 C27 H21 109.5 . . ?
O10 C28 C21 109.1(5) . . ?
O10 C28 H28A 109.9 . . ?
C21 C28 H28A 109.9 . . ?
O10 C28 H28B 109.9 . . ?
C21 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O8 Zn1 O4 C1 112.4(5) . . . . ?
O2 Zn1 O4 C1 -159.3(6) . . . . ?
O3 Zn1 O4 C1 10.1(5) . . . . ?
O1 Zn1 O4 C1 -74.8(6) . . . . ?
N1 Zn1 O4 C1 72(4) . . . . ?
O8 Zn1 O3 C3 -98.7(4) . . . . ?
O4 Zn1 O3 C3 -14.5(4) . . . . ?
O2 Zn1 O3 C3 47.3(10) . . . . ?
O1 Zn1 O3 C3 75.1(5) . . . . ?
N1 Zn1 O3 C3 168.0(4) . . . . ?
O8 Zn1 O2 C10 149.9(6) . . . . ?
O4 Zn1 O2 C10 64.7(6) . . . . ?
O3 Zn1 O2 C10 3.1(12) . . . . ?
O1 Zn1 O2 C10 -24.7(6) . . . . ?
N1 Zn1 O2 C10 -117.5(6) . . . . ?
O8 Zn1 O1 C15 -11.9(15) . . . . ?
O4 Zn1 O1 C15 -63.7(6) . . . . ?
O2 Zn1 O1 C15 24.3(6) . . . . ?
O3 Zn1 O1 C15 -150.0(6) . . . . ?
N1 Zn1 O1 C15 117.8(6) . . . . ?
O6 P1 O8 Zn1 -31(2) . . . . ?
O5 P1 O8 Zn1 -148(2) . . . . ?
C24 P1 O8 Zn1 96(2) . . . . ?
O4 Zn1 O8 P1 162(2) . . . . ?
O2 Zn1 O8 P1 74(2) . . . . ?
O3 Zn1 O8 P1 -113(2) . . . . ?
O1 Zn1 O8 P1 110(2) . . . . ?
N1 Zn1 O8 P1 -20(2) . . . . ?
O8 Zn1 N1 C9 133.4(4) . . . . ?
O4 Zn1 N1 C9 174(3) . . . . ?
O2 Zn1 N1 C9 45.2(4) . . . . ?
O3 Zn1 N1 C9 -124.5(4) . . . . ?
O1 Zn1 N1 C9 -39.5(4) . . . . ?
O8 Zn1 N1 C18 -37.5(4) . . . . ?
O4 Zn1 N1 C18 3(4) . . . . ?
O2 Zn1 N1 C18 -125.8(4) . . . . ?
O3 Zn1 N1 C18 64.6(4) . . . . ?
O1 Zn1 N1 C18 149.5(4) . . . . ?
C18 N1 C9 C20 0.5(8) . . . . ?
Zn1 N1 C9 C20 -171.1(5) . . . . ?
O8 P1 O6 C12 4.2(5) . . . . ?
O5 P1 O6 C12 126.7(5) . . . . ?
C24 P1 O6 C12 -128.0(5) . . . . ?
P1 O6 C12 C25 -134.4(7) . . . . ?
O8 P1 O5 C26 44.5(6) . . . . ?
O6 P1 O5 C26 -78.8(6) . . . . ?
C24 P1 O5 C26 170.3(6) . . . . ?
Zn1 O4 C1 C2 -3.6(11) . . . . ?
Zn1 O4 C1 C7 179.6(7) . . . . ?
O4 C1 C2 C3 -4.0(12) . . . . ?
C7 C1 C2 C3 172.7(8) . . . . ?
Zn1 O3 C3 C2 13.5(9) . . . . ?
Zn1 O3 C3 C4 -168.1(5) . . . . ?
C1 C2 C3 O3 -1.8(11) . . . . ?
C1 C2 C3 C4 179.8(7) . . . . ?
O3 C3 C4 F6 54.7(14) . . . . ?
C2 C3 C4 F6 -126.7(13) . . . . ?
O3 C3 C4 F12 -177.3(11) . . . . ?
C2 C3 C4 F12 1.3(14) . . . . ?
O3 C3 C4 F7 -59.1(14) . . . . ?
C2 C3 C4 F7 119.6(13) . . . . ?
O4 C1 C7 F5 51.2(18) . . . . ?
C2 C1 C7 F5 -126.0(14) . . . . ?
O4 C1 C7 F8 -174.1(11) . . . . ?
C2 C1 C7 F8 8.7(16) . . . . ?
O4 C1 C7 F4 -61.2(11) . . . . ?
C2 C1 C7 F4 121.6(10) . . . . ?
Zn1 O2 C10 C14 16.5(12) . . . . ?
Zn1 O2 C10 C11 -162.9(7) . . . . ?
O2 C10 C11 F10 16.5(19) . . . . ?
C14 C10 C11 F10 -162.9(15) . . . . ?
O2 C10 C11 F2 149.0(12) . . . . ?
C14 C10 C11 F2 -30.4(17) . . . . ?
O2 C10 C11 F3 -97.1(13) . . . . ?
C14 C10 C11 F3 83.4(13) . . . . ?
O2 C10 C14 C15 3.9(14) . . . . ?
C11 C10 C14 C15 -176.7(9) . . . . ?
Zn1 O1 C15 C14 -16.0(12) . . . . ?
Zn1 O1 C15 C16 165.6(5) . . . . ?
C10 C14 C15 O1 -4.0(14) . . . . ?
C10 C14 C15 C16 174.3(8) . . . . ?
O1 C15 C16 F1 -162.5(10) . . . . ?
C14 C15 C16 F1 18.9(13) . . . . ?
O1 C15 C16 F9 -35.4(12) . . . . ?
C14 C15 C16 F9 146.0(10) . . . . ?
O1 C15 C16 F11 80.4(10) . . . . ?
C14 C15 C16 F11 -98.2(11) . . . . ?
C9 N1 C18 C8 -1.8(8) . . . . ?
Zn1 N1 C18 C8 169.0(4) . . . . ?
C9 N1 C18 C21 177.6(5) . . . . ?
Zn1 N1 C18 C21 -11.7(6) . . . . ?
C19 C8 C18 N1 1.1(9) . . . . ?
C19 C8 C18 C21 -178.3(6) . . . . ?
C18 C8 C19 C20 0.8(11) . . . . ?
N1 C9 C20 C19 1.4(11) . . . . ?
C8 C19 C20 C9 -2.1(12) . . . . ?
N2 O7 C21 C18 178.8(3) . . . . ?
N2 O7 C21 C28 56.9(5) . . . . ?
N1 C18 C21 O7 111.1(5) . . . . ?
C8 C18 C21 O7 -69.5(6) . . . . ?
N1 C18 C21 C28 -125.1(5) . . . . ?
C8 C18 C21 C28 54.3(7) . . . . ?
C21 O7 N2 C24 99.0(4) . . . . ?
C21 O7 N2 C23 -137.5(4) . . . . ?
O7 N2 C23 C32 -54.4(5) . . . . ?
C24 N2 C23 C32 63.4(6) . . . . ?
O7 N2 C23 C31 66.7(5) . . . . ?
C24 N2 C23 C31 -175.4(4) . . . . ?
O7 N2 C23 C30 -176.9(4) . . . . ?
C24 N2 C23 C30 -59.0(5) . . . . ?
O7 N2 C24 C17 -124.3(4) . . . . ?
C23 N2 C24 C17 120.2(4) . . . . ?
O7 N2 C24 P1 5.7(4) . . . . ?
C23 N2 C24 P1 -109.7(4) . . . . ?
C5 C17 C24 N2 -34.5(7) . . . . ?
C6 C17 C24 N2 -149.9(6) . . . . ?
C13 C17 C24 N2 88.4(7) . . . . ?
C5 C17 C24 P1 -164.3(5) . . . . ?
C6 C17 C24 P1 80.3(6) . . . . ?
C13 C17 C24 P1 -41.4(7) . . . . ?
O8 P1 C24 N2 -64.9(4) . . . . ?
O6 P1 C24 N2 65.1(4) . . . . ?
O5 P1 C24 N2 172.9(3) . . . . ?
O8 P1 C24 C17 64.8(4) . . . . ?
O6 P1 C24 C17 -165.2(3) . . . . ?
O5 P1 C24 C17 -57.5(4) . . . . ?
P1 O5 C26 C27 -170.4(8) . . . . ?
O7 C21 C28 O10 -172.5(5) . . . . ?
C18 C21 C28 O10 70.2(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.201
####################################################################### 
# 
# 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_3_RSSR_am70
_database_code_depnum_ccdc_archive 'CCDC 1878899'
loop_
_audit_author_name
_audit_author_address
'Irina Bagryanskaya'
;Novosibirsk Institute of Organic Chemistry
Russia
;
_audit_update_record             
;
2019-03-22 deposited with the CCDC.	2019-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
"Diethyl-(1-((1-((tert-butyldimethylsilyl)oxy)-2-methylpropan-2-yl) (1-(pyridin-2-yl)ethoxy)amino)-2,2-dimethylpropyl)phosphonate-k2NPy,OP=O- bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato-k2O,O')zinc(II)]"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H53 F12 N2 O9 P Si Zn'
_chemical_formula_sum            'C36 H53 F12 N2 O9 P Si Zn'
_chemical_formula_weight         1010.23

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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                   11.3993(6)
_cell_length_b                   13.6801(8)
_cell_length_c                   16.1856(9)
_cell_angle_alpha                96.668(2)
_cell_angle_beta                 94.471(2)
_cell_angle_gamma                100.497(2)
_cell_volume                     2452.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9843
_cell_measurement_theta_min      3.68
_cell_measurement_theta_max      26.25

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1044
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7919
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_process_details   SADABS-2008/1

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            75434
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         27.48
_reflns_number_total             11207
_reflns_number_gt                9026
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1103P)²+1.0907P] 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         11207
_refine_ls_number_parameters     676
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1784
_refine_ls_wR_factor_gt          0.1255
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.006

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 0.71499(2) -0.05182(2) 0.688237(18) 0.04516(11) Uani 1 1 d . . .
P1 P 0.93139(5) 0.15481(5) 0.77832(4) 0.04190(15) Uani 1 1 d . . .
Si1 Si 1.21970(9) 0.46425(7) 0.76087(7) 0.0737(3) Uani 1 1 d . . .
N1 N 0.8078(2) 0.31017(16) 0.77597(15) 0.0514(5) Uani 1 1 d . . .
N2 N 0.67247(18) 0.03042(16) 0.58967(13) 0.0454(4) Uani 1 1 d . . .
O1 O 0.61180(19) -0.18747(15) 0.62246(15) 0.0626(5) Uani 1 1 d . . .
O2 O 0.86018(18) -0.10788(15) 0.63797(14) 0.0587(5) Uani 1 1 d . . .
O3 O 0.7463(2) -0.13545(16) 0.78651(14) 0.0630(5) Uani 1 1 d . . .
O4 O 0.56100(18) -0.03049(16) 0.74350(13) 0.0579(5) Uani 1 1 d . . .
O5 O 0.83887(16) 0.06533(13) 0.74674(12) 0.0500(4) Uani 1 1 d . . .
O6 O 1.02300(18) 0.13497(16) 0.84867(13) 0.0583(5) Uani 1 1 d . . .
O7 O 1.01226(17) 0.19052(15) 0.70995(12) 0.0534(4) Uani 1 1 d . A .
O8 O 0.78381(16) 0.24833(14) 0.69424(11) 0.0484(4) Uani 1 1 d . . .
O9 O 1.0810(2) 0.41145(17) 0.77256(16) 0.0691(6) Uani 1 1 d . . .
C1 C 0.6510(3) -0.2666(2) 0.6083(2) 0.0643(8) Uani 1 1 d . C .
C2 C 0.7679(3) -0.2798(2) 0.6082(2) 0.0705(8) Uani 1 1 d . . .
H2A H 0.7831 -0.3443 0.5971 0.085 Uiso 1 1 calc R . .
C3 C 0.8637(3) -0.1990(2) 0.6243(2) 0.0601(7) Uani 1 1 d . B .
C4 C 0.9902(4) -0.2222(3) 0.6277(3) 0.0900(12) Uani 1 1 d U . .
C5 C 0.5520(5) -0.3602(3) 0.5894(4) 0.1101(18) Uani 1 1 d . . .
C6 C 0.7550(5) 0.1285(4) 0.9123(3) 0.1078(17) Uani 1 1 d . . .
H6A H 0.8106 0.0850 0.9006 0.162 Uiso 1 1 calc R . .
H6B H 0.6892 0.1134 0.8691 0.162 Uiso 1 1 calc R . .
H6C H 0.7254 0.1187 0.9652 0.162 Uiso 1 1 calc R . .
C7 C 0.9145(5) 0.2584(5) 0.9882(2) 0.1142(18) Uani 1 1 d . . .
H7A H 0.9737 0.2180 0.9777 0.171 Uiso 1 1 calc R . .
H7B H 0.8793 0.2432 1.0383 0.171 Uiso 1 1 calc R . .
H7C H 0.9518 0.3281 0.9948 0.171 Uiso 1 1 calc R . .
C8 C 0.7742(4) 0.4498(3) 0.7003(4) 0.1022(16) Uani 1 1 d . . .
H8A H 0.8079 0.5154 0.6879 0.153 Uiso 1 1 calc R . .
H8B H 0.7026 0.4525 0.7272 0.153 Uiso 1 1 calc R . .
H8C H 0.7552 0.4041 0.6493 0.153 Uiso 1 1 calc R . .
C9 C 0.8886(4) 0.4847(3) 0.8417(3) 0.0908(12) Uani 1 1 d . . .
H9A H 0.9259 0.5505 0.8317 0.136 Uiso 1 1 calc R . .
H9B H 0.9404 0.4606 0.8810 0.136 Uiso 1 1 calc R . .
H9C H 0.8136 0.4878 0.8641 0.136 Uiso 1 1 calc R . .
C10 C 0.5179(3) -0.0739(3) 0.8015(2) 0.0635(7) Uani 1 1 d . D .
C11' C 0.5633(3) 0.2390(3) 0.6933(2) 0.0707(9) Uani 1 1 d . . .
H11A H 0.4888 0.1916 0.6856 0.106 Uiso 1 1 calc R . .
H11B H 0.5632 0.2843 0.6522 0.106 Uiso 1 1 calc R . .
H11C H 0.5726 0.2763 0.7483 0.106 Uiso 1 1 calc R . .
C11 C 0.3977(4) -0.0470(5) 0.8221(3) 0.1011(15) Uani 1 1 d U . .
C12 C 0.5643(3) -0.1393(3) 0.8473(2) 0.0795(10) Uani 1 1 d . . .
H12A H 0.5196 -0.1679 0.8871 0.095 Uiso 1 1 calc R D .
C13 C 0.6747(3) -0.1642(2) 0.8364(2) 0.0676(8) Uani 1 1 d . D .
C14 C 0.7168(6) -0.2381(5) 0.8912(4) 0.1120(17) Uani 1 1 d U . .
C15 C 0.9808(3) 0.4175(3) 0.7168(2) 0.0712(9) Uani 1 1 d . . .
H15A H 0.9693 0.3625 0.6715 0.085 Uiso 1 1 calc R . .
H15B H 0.9975 0.4797 0.6927 0.085 Uiso 1 1 calc R . .
C16 C 1.1029(17) 0.1170(16) 0.5972(12) 0.110(7) Uani 0.61(9) 1 d P A 1
H16A H 1.0912 0.0905 0.5390 0.165 Uiso 0.61(9) 1 calc PR A 1
H16B H 1.1196 0.0658 0.6297 0.165 Uiso 0.61(9) 1 calc PR A 1
H16C H 1.1692 0.1728 0.6068 0.165 Uiso 0.61(9) 1 calc PR A 1
C16' C 1.086(4) 0.112(2) 0.5932(17) 0.082(8) Uiso 0.39(9) 1 d P A 2
H16D H 1.0667 0.0870 0.5348 0.124 Uiso 0.39(9) 1 calc PR A 2
H16E H 1.0986 0.0576 0.6234 0.124 Uiso 0.39(9) 1 calc PR A 2
H16F H 1.1568 0.1629 0.6009 0.124 Uiso 0.39(9) 1 calc PR A 2
C17 C 0.9915(3) 0.1512(3) 0.6226(2) 0.0723(9) Uani 1 1 d . . .
H17A H 0.9736 0.2027 0.5899 0.087 Uiso 1 1 calc R A 1
H17B H 0.9239 0.0954 0.6131 0.087 Uiso 1 1 calc R A 1
C19 C 0.6662(3) -0.0187(2) 0.51200(18) 0.0569(6) Uani 1 1 d . . .
H19A H 0.6721 -0.0860 0.5061 0.068 Uiso 1 1 calc R . .
C20 C 0.6515(3) 0.0257(3) 0.44072(19) 0.0669(8) Uani 1 1 d . . .
H20A H 0.6470 -0.0111 0.3881 0.080 Uiso 1 1 calc R . .
C21 C 0.6437(3) 0.1251(3) 0.4488(2) 0.0723(9) Uani 1 1 d . . .
H21A H 0.6349 0.1574 0.4018 0.087 Uiso 1 1 calc R . .
C22 C 0.6491(3) 0.1760(3) 0.5274(2) 0.0640(7) Uani 1 1 d . . .
H22A H 0.6439 0.2435 0.5341 0.077 Uiso 1 1 calc R . .
C23 C 0.6623(2) 0.1273(2) 0.59748(17) 0.0472(5) Uani 1 1 d . . .
C24 C 0.6664(2) 0.1836(2) 0.68371(17) 0.0482(5) Uani 1 1 d . . .
H24A H 0.6642 0.1360 0.7246 0.058 Uiso 1 1 calc R . .
C25 C 0.8663(3) 0.4132(2) 0.7591(2) 0.0666(8) Uani 1 1 d . . .
C26 C 1.3162(3) 0.4203(3) 0.8420(3) 0.0858(11) Uani 1 1 d . . .
C27 C 1.3070(5) 0.3060(4) 0.8237(4) 0.1186(19) Uani 1 1 d . . .
H27A H 1.2252 0.2729 0.8241 0.178 Uiso 1 1 calc R . .
H27B H 1.3567 0.2842 0.8657 0.178 Uiso 1 1 calc R . .
H27C H 1.3333 0.2896 0.7698 0.178 Uiso 1 1 calc R . .
C28 C 1.2752(8) 0.4445(6) 0.9299(3) 0.149(3) Uani 1 1 d . . .
H28A H 1.2803 0.5156 0.9425 0.223 Uiso 1 1 calc R . .
H28B H 1.3262 0.4223 0.9709 0.223 Uiso 1 1 calc R . .
H28C H 1.1939 0.4107 0.9308 0.223 Uiso 1 1 calc R . .
C29 C 1.4496(4) 0.4691(5) 0.8408(5) 0.153(3) Uani 1 1 d . . .
H29A H 1.4589 0.5407 0.8518 0.229 Uiso 1 1 calc R . .
H29B H 1.4750 0.4509 0.7870 0.229 Uiso 1 1 calc R . .
H29C H 1.4976 0.4459 0.8830 0.229 Uiso 1 1 calc R . .
C30 C 1.2347(5) 0.6034(3) 0.7768(4) 0.1219(19) Uani 1 1 d . . .
H30A H 1.3154 0.6343 0.7701 0.183 Uiso 1 1 calc R . .
H30B H 1.2162 0.6246 0.8321 0.183 Uiso 1 1 calc R . .
H30C H 1.1801 0.6228 0.7364 0.183 Uiso 1 1 calc R . .
C31 C 1.2552(6) 0.4225(5) 0.6537(3) 0.134(2) Uani 1 1 d . . .
H31A H 1.3359 0.4532 0.6468 0.202 Uiso 1 1 calc R . .
H31B H 1.2007 0.4420 0.6132 0.202 Uiso 1 1 calc R . .
H31C H 1.2472 0.3509 0.6457 0.202 Uiso 1 1 calc R . .
C32 C 0.8803(2) 0.26121(19) 0.83304(16) 0.0478(5) Uani 1 1 d . . .
H32A H 0.9532 0.3112 0.8527 0.057 Uiso 1 1 calc R . .
C33 C 0.8178(3) 0.2364(2) 0.91516(18) 0.0625(7) Uani 1 1 d . . .
C34 C 1.0866(4) 0.0529(3) 0.8337(3) 0.0869(12) Uani 1 1 d . . .
H34A H 1.0651 0.0214 0.7763 0.104 Uiso 1 1 calc R . .
H34B H 1.1721 0.0800 0.8401 0.104 Uiso 1 1 calc R . .
C35 C 1.0635(7) -0.0188(5) 0.8858(5) 0.164(3) Uani 1 1 d . . .
H35A H 1.1084 -0.0704 0.8723 0.245 Uiso 1 1 calc R . .
H35B H 0.9794 -0.0475 0.8788 0.245 Uiso 1 1 calc R . .
H35C H 1.0864 0.0112 0.9427 0.245 Uiso 1 1 calc R . .
C36 C 0.7273(6) 0.3019(5) 0.9341(4) 0.137(3) Uani 1 1 d . . .
H36A H 0.6649 0.2897 0.8887 0.206 Uiso 1 1 calc R . .
H36B H 0.7663 0.3712 0.9412 0.206 Uiso 1 1 calc R . .
H36C H 0.6932 0.2865 0.9845 0.206 Uiso 1 1 calc R . .
F1 F 0.9972(7) -0.2992(9) 0.5717(10) 0.169(5) Uani 0.69(2) 1 d P B 1
F2 F 1.0156(12) -0.2494(17) 0.6978(9) 0.201(7) Uani 0.69(2) 1 d P B 1
F3 F 1.0695(7) -0.1510(5) 0.6136(13) 0.173(6) Uani 0.69(2) 1 d P B 1
F1' F 0.9919(16) -0.3153(14) 0.636(2) 0.149(12) Uani 0.31(2) 1 d P B 2
F2' F 1.0566(13) -0.180(2) 0.6956(12) 0.127(8) Uani 0.31(2) 1 d P B 2
F3' F 1.0441(19) -0.196(3) 0.5683(12) 0.155(10) Uani 0.31(2) 1 d PU B 2
F4 F 0.575(2) -0.4387(10) 0.6038(18) 0.143(9) Uani 0.43(2) 1 d P C 1
F5 F 0.4525(13) -0.3462(12) 0.6158(18) 0.154(11) Uani 0.43(2) 1 d P C 1
F6 F 0.5214(16) -0.3629(9) 0.4988(8) 0.126(5) Uani 0.43(2) 1 d P C 1
F4' F 0.519(3) -0.3801(16) 0.6691(11) 0.277(11) Uani 0.57(2) 1 d P C 2
F5' F 0.5970(19) -0.4440(10) 0.5693(15) 0.173(8) Uani 0.57(2) 1 d P C 2
F6' F 0.4639(15) -0.3585(7) 0.550(2) 0.195(12) Uani 0.57(2) 1 d P C 2
F7 F 0.3429(10) -0.1122(16) 0.8696(12) 0.149(6) Uani 0.54(3) 1 d P D 1
F8 F 0.3191(8) -0.0577(18) 0.7595(5) 0.131(5) Uani 0.54(3) 1 d P D 1
F9 F 0.4162(10) 0.0460(13) 0.857(2) 0.187(9) Uani 0.54(3) 1 d P D 1
F7' F 0.3134(11) -0.119(2) 0.7695(17) 0.198(10) Uani 0.46(3) 1 d PU D 2
F8' F 0.3757(18) 0.032(2) 0.7935(17) 0.156(9) Uani 0.46(3) 1 d P D 2
F9' F 0.376(2) -0.041(3) 0.8975(8) 0.172(10) Uani 0.46(3) 1 d P D 2
F10 F 0.6818(19) -0.3303(8) 0.8485(17) 0.207(11) Uani 0.54(3) 1 d P D 1
F11 F 0.660(3) -0.241(3) 0.9608(14) 0.227(12) Uani 0.54(3) 1 d P D 1
F12 F 0.8262(10) -0.2291(19) 0.9041(19) 0.181(11) Uani 0.54(3) 1 d P D 1
F10' F 0.767(4) -0.297(3) 0.8566(12) 0.214(15) Uani 0.46(3) 1 d PU D 2
F11' F 0.6251(15) -0.2872(12) 0.9239(13) 0.138(7) Uani 0.46(3) 1 d P D 2
F12' F 0.785(3) -0.1858(13) 0.9586(13) 0.173(9) Uani 0.46(3) 1 d P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O5 2.0183(19) . ?
Zn1 O4 2.0826(19) . ?
Zn1 O3 2.109(2) . ?
Zn1 O1 2.124(2) . ?
Zn1 O2 2.1252(19) . ?
Zn1 N2 2.131(2) . ?
P1 O5 1.4738(19) . ?
P1 O7 1.560(2) . ?
P1 O6 1.5653(19) . ?
P1 C32 1.825(2) . ?
Si1 O9 1.650(2) . ?
Si1 C31 1.861(5) . ?
Si1 C30 1.865(5) . ?
Si1 C26 1.869(5) . ?
N1 O8 1.463(3) . ?
N1 C32 1.487(3) . ?
N1 C25 1.511(4) . ?
N2 C23 1.344(3) . ?
N2 C19 1.345(4) . ?
O1 C1 1.249(4) . ?
O2 C3 1.250(3) . ?
O3 C13 1.238(4) . ?
O4 C10 1.253(4) . ?
O6 C34 1.451(4) . ?
O7 C17 1.438(4) . ?
O8 C24 1.449(3) . ?
O9 C15 1.420(4) . ?
C1 C2 1.378(5) . ?
C1 C5 1.527(5) . ?
C2 C3 1.390(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.530(5) . ?
C4 F3' 1.232(15) . ?
C4 F3 1.257(8) . ?
C4 F2 1.264(11) . ?
C4 F2' 1.295(13) . ?
C4 F1 1.326(8) . ?
C4 F1' 1.300(14) . ?
C5 F6' 1.151(9) . ?
C5 F4 1.197(12) . ?
C5 F5 1.281(15) . ?
C5 F5' 1.356(18) . ?
C5 F4' 1.415(16) . ?
C5 F6 1.476(14) . ?
C6 C33 1.512(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C33 1.516(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C25 1.550(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C25 1.537(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C12 1.377(5) . ?
C10 C11 1.533(5) . ?
C11' C24 1.519(4) . ?
C11' H11A 0.9600 . ?
C11' H11B 0.9600 . ?
C11' H11C 0.9600 . ?
C11 F8' 1.281(14) . ?
C11 F9' 1.260(11) . ?
C11 F8 1.275(10) . ?
C11 F9 1.305(12) . ?
C11 F7 1.346(10) . ?
C11 F7' 1.395(18) . ?
C12 C13 1.381(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.536(5) . ?
C14 F10' 1.186(14) . ?
C14 F12 1.229(12) . ?
C14 F10 1.341(19) . ?
C14 F11' 1.317(15) . ?
C14 F12' 1.339(13) . ?
C14 F11 1.343(18) . ?
C15 C25 1.516(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.502(14) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16' C17 1.38(3) . ?
C16' H16D 0.9600 . ?
C16' H16E 0.9600 . ?
C16' H16F 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C19 C20 1.378(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.371(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.370(5) . ?
C21 H21A 0.9300 . ?
C22 C23 1.392(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.507(4) . ?
C24 H24A 0.9800 . ?
C26 C27 1.540(6) . ?
C26 C29 1.548(6) . ?
C26 C28 1.550(7) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.598(4) . ?
C32 H32A 0.9800 . ?
C33 C36 1.511(5) . ?
C34 C35 1.370(7) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Zn1 O4 102.28(8) . . ?
O5 Zn1 O3 90.06(8) . . ?
O4 Zn1 O3 85.63(8) . . ?
O5 Zn1 O1 169.57(8) . . ?
O4 Zn1 O1 87.34(9) . . ?
O3 Zn1 O1 86.65(9) . . ?
O5 Zn1 O2 86.59(8) . . ?
O4 Zn1 O2 166.82(8) . . ?
O3 Zn1 O2 84.62(9) . . ?
O1 Zn1 O2 83.25(8) . . ?
O5 Zn1 N2 92.07(8) . . ?
O4 Zn1 N2 91.42(8) . . ?
O3 Zn1 N2 176.67(8) . . ?
O1 Zn1 N2 91.69(8) . . ?
O2 Zn1 N2 98.05(8) . . ?
O5 P1 O7 112.71(11) . . ?
O5 P1 O6 112.68(11) . . ?
O7 P1 O6 103.46(12) . . ?
O5 P1 C32 116.71(12) . . ?
O7 P1 C32 110.03(12) . . ?
O6 P1 C32 99.78(12) . . ?
O9 Si1 C31 109.4(2) . . ?
O9 Si1 C30 109.3(2) . . ?
C31 Si1 C30 109.7(3) . . ?
O9 Si1 C26 105.36(17) . . ?
C31 Si1 C26 111.2(3) . . ?
C30 Si1 C26 111.7(2) . . ?
O8 N1 C32 108.62(17) . . ?
O8 N1 C25 105.4(2) . . ?
C32 N1 C25 115.8(2) . . ?
C23 N2 C19 117.9(2) . . ?
C23 N2 Zn1 126.56(17) . . ?
C19 N2 Zn1 115.27(19) . . ?
C1 O1 Zn1 123.9(2) . . ?
C3 O2 Zn1 123.8(2) . . ?
C13 O3 Zn1 126.6(2) . . ?
C10 O4 Zn1 126.6(2) . . ?
P1 O5 Zn1 172.38(13) . . ?
C34 O6 P1 119.9(2) . . ?
C17 O7 P1 125.0(2) . . ?
C24 O8 N1 112.04(19) . . ?
C15 O9 Si1 123.0(2) . . ?
O1 C1 C2 129.2(3) . . ?
O1 C1 C5 113.2(4) . . ?
C2 C1 C5 117.6(3) . . ?
C1 C2 C3 121.6(3) . . ?
C1 C2 H2A 119.2 . . ?
C3 C2 H2A 119.2 . . ?
O2 C3 C2 127.9(3) . . ?
O2 C3 C4 114.6(3) . . ?
C2 C3 C4 117.4(3) . . ?
F3' C4 F3 42.2(13) . . ?
F3' C4 F2 137.2(10) . . ?
F3 C4 F2 110.7(9) . . ?
F3' C4 F2' 107.5(13) . . ?
F3 C4 F2' 68.7(10) . . ?
F2 C4 F2' 45.1(10) . . ?
F3' C4 F1 67.4(14) . . ?
F3 C4 F1 105.6(7) . . ?
F2 C4 F1 105.2(8) . . ?
F2' C4 F1 132.6(9) . . ?
F3' C4 F1' 111.4(14) . . ?
F3 C4 F1' 132.7(9) . . ?
F2 C4 F1' 57.9(12) . . ?
F2' C4 F1' 98.4(15) . . ?
F1 C4 F1' 49.4(12) . . ?
F3' C4 C3 112.8(9) . . ?
F3 C4 C3 114.0(5) . . ?
F2 C4 C3 108.9(6) . . ?
F2' C4 C3 113.0(7) . . ?
F1 C4 C3 111.9(6) . . ?
F1' C4 C3 112.9(9) . . ?
F6' C5 F4 119.9(10) . . ?
F6' C5 F5 52.2(12) . . ?
F4 C5 F5 112.3(16) . . ?
F6' C5 F5' 113.8(13) . . ?
F4 C5 F5' 28(2) . . ?
F5 C5 F5' 132.6(11) . . ?
F6' C5 F4' 105.5(14) . . ?
F4 C5 F4' 70.0(15) . . ?
F5 C5 F4' 56.7(10) . . ?
F5' C5 F4' 97.6(13) . . ?
F6' C5 F6 47.7(14) . . ?
F4 C5 F6 110.0(15) . . ?
F5 C5 F6 99.6(11) . . ?
F5' C5 F6 86.4(10) . . ?
F4' C5 F6 150.6(9) . . ?
F6' C5 C1 120.6(6) . . ?
F4 C5 C1 118.3(10) . . ?
F5 C5 C1 112.9(7) . . ?
F5' C5 C1 111.8(9) . . ?
F4' C5 C1 104.0(7) . . ?
F6 C5 C1 101.4(7) . . ?
C33 C6 H6A 109.5 . . ?
C33 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C33 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C33 C7 H7A 109.5 . . ?
C33 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C33 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C25 C8 H8A 109.5 . . ?
C25 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C25 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C25 C9 H9A 109.5 . . ?
C25 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C25 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C10 C12 128.9(3) . . ?
O4 C10 C11 112.9(3) . . ?
C12 C10 C11 118.2(3) . . ?
C24 C11' H11A 109.5 . . ?
C24 C11' H11B 109.5 . . ?
H11A C11' H11B 109.5 . . ?
C24 C11' H11C 109.5 . . ?
H11A C11' H11C 109.5 . . ?
H11B C11' H11C 109.5 . . ?
F8' C11 F9' 108.1(11) . . ?
F8' C11 F8 61.8(10) . . ?
F9' C11 F8 125.2(11) . . ?
F8' C11 F9 49.4(9) . . ?
F9' C11 F9 68.4(11) . . ?
F8 C11 F9 108.4(10) . . ?
F8' C11 F7 135.7(8) . . ?
F9' C11 F7 45.6(11) . . ?
F8 C11 F7 101.4(9) . . ?
F9 C11 F7 113.0(10) . . ?
F8' C11 F7' 99.0(11) . . ?
F9' C11 F7' 113.1(14) . . ?
F8 C11 F7' 37.3(8) . . ?
F9 C11 F7' 141.8(9) . . ?
F7 C11 F7' 72.3(10) . . ?
F8' C11 C10 114.3(5) . . ?
F9' C11 C10 117.4(8) . . ?
F8 C11 C10 114.9(5) . . ?
F9 C11 C10 109.1(6) . . ?
F7 C11 C10 109.9(7) . . ?
F7' C11 C10 103.5(8) . . ?
C10 C12 C13 122.5(3) . . ?
C10 C12 H12A 118.8 . . ?
C13 C12 H12A 118.8 . . ?
O3 C13 C12 128.5(3) . . ?
O3 C13 C14 113.9(4) . . ?
C12 C13 C14 117.7(4) . . ?
F10' C14 F12 59.2(13) . . ?
F10' C14 F10 46(2) . . ?
F12 C14 F10 103.6(14) . . ?
F10' C14 F11' 109(2) . . ?
F12 C14 F11' 134.1(8) . . ?
F10 C14 F11' 70.4(11) . . ?
F10' C14 F12' 110.9(16) . . ?
F12 C14 F12' 54.6(9) . . ?
F10 C14 F12' 143.5(9) . . ?
F11' C14 F12' 102.8(12) . . ?
F10' C14 F11 130.8(12) . . ?
F12 C14 F11 113.9(11) . . ?
F10 C14 F11 104.8(17) . . ?
F11' C14 F11 36.6(13) . . ?
F12' C14 F11 67.7(11) . . ?
F10' C14 C13 114.8(8) . . ?
F12 C14 C13 114.8(6) . . ?
F10 C14 C13 107.2(9) . . ?
F11' C14 C13 110.2(8) . . ?
F12' C14 C13 108.6(8) . . ?
F11 C14 C13 111.4(10) . . ?
O9 C15 C25 112.7(3) . . ?
O9 C15 H15A 109.1 . . ?
C25 C15 H15A 109.1 . . ?
O9 C15 H15B 109.1 . . ?
C25 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C16' H16D 109.5 . . ?
C17 C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C17 C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C16' C17 O7 113.3(14) . . ?
C16' C17 C16 6(2) . . ?
O7 C17 C16 108.0(9) . . ?
C16' C17 H17A 110.2 . . ?
O7 C17 H17A 110.1 . . ?
C16 C17 H17A 110.1 . . ?
C16' C17 H17B 104.5 . . ?
O7 C17 H17B 110.1 . . ?
C16 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
N2 C19 C20 123.3(3) . . ?
N2 C19 H19A 118.3 . . ?
C20 C19 H19A 118.3 . . ?
C21 C20 C19 118.8(3) . . ?
C21 C20 H20A 120.6 . . ?
C19 C20 H20A 120.6 . . ?
C22 C21 C20 118.6(3) . . ?
C22 C21 H21A 120.7 . . ?
C20 C21 H21A 120.7 . . ?
C21 C22 C23 120.4(3) . . ?
C21 C22 H22A 119.8 . . ?
C23 C22 H22A 119.8 . . ?
N2 C23 C22 121.0(3) . . ?
N2 C23 C24 119.1(2) . . ?
C22 C23 C24 119.9(3) . . ?
O8 C24 C23 102.8(2) . . ?
O8 C24 C11' 114.2(2) . . ?
C23 C24 C11' 113.0(2) . . ?
O8 C24 H24A 108.9 . . ?
C23 C24 H24A 108.9 . . ?
C11' C24 H24A 108.9 . . ?
N1 C25 C15 115.2(3) . . ?
N1 C25 C9 108.8(3) . . ?
C15 C25 C9 110.5(3) . . ?
N1 C25 C8 106.7(3) . . ?
C15 C25 C8 107.6(3) . . ?
C9 C25 C8 107.8(3) . . ?
C27 C26 C29 107.0(4) . . ?
C27 C26 C28 108.2(5) . . ?
C29 C26 C28 110.2(5) . . ?
C27 C26 Si1 110.1(3) . . ?
C29 C26 Si1 110.7(4) . . ?
C28 C26 Si1 110.5(3) . . ?
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 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N1 C32 C33 113.2(2) . . ?
N1 C32 P1 112.32(17) . . ?
C33 C32 P1 113.68(19) . . ?
N1 C32 H32A 105.6 . . ?
C33 C32 H32A 105.6 . . ?
P1 C32 H32A 105.6 . . ?
C36 C33 C6 107.5(4) . . ?
C36 C33 C7 107.6(4) . . ?
C6 C33 C7 107.2(4) . . ?
C36 C33 C32 111.6(3) . . ?
C6 C33 C32 114.7(2) . . ?
C7 C33 C32 107.8(3) . . ?
C35 C34 O6 114.1(4) . . ?
C35 C34 H34A 108.7 . . ?
O6 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
O6 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
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 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
O5 Zn1 N2 C23 -40.5(2) . . . . ?
O4 Zn1 N2 C23 61.9(2) . . . . ?
O3 Zn1 N2 C23 89.3(14) . . . . ?
O1 Zn1 N2 C23 149.3(2) . . . . ?
O2 Zn1 N2 C23 -127.3(2) . . . . ?
O5 Zn1 N2 C19 133.23(19) . . . . ?
O4 Zn1 N2 C19 -124.42(19) . . . . ?
O3 Zn1 N2 C19 -97.0(14) . . . . ?
O1 Zn1 N2 C19 -37.0(2) . . . . ?
O2 Zn1 N2 C19 46.4(2) . . . . ?
O5 Zn1 O1 C1 16.1(6) . . . . ?
O4 Zn1 O1 C1 -141.4(3) . . . . ?
O3 Zn1 O1 C1 -55.7(3) . . . . ?
O2 Zn1 O1 C1 29.3(3) . . . . ?
N2 Zn1 O1 C1 127.2(3) . . . . ?
O5 Zn1 O2 C3 145.6(3) . . . . ?
O4 Zn1 O2 C3 12.8(5) . . . . ?
O3 Zn1 O2 C3 55.3(3) . . . . ?
O1 Zn1 O2 C3 -32.0(2) . . . . ?
N2 Zn1 O2 C3 -122.7(2) . . . . ?
O5 Zn1 O3 C13 113.9(3) . . . . ?
O4 Zn1 O3 C13 11.6(3) . . . . ?
O1 Zn1 O3 C13 -76.0(3) . . . . ?
O2 Zn1 O3 C13 -159.5(3) . . . . ?
N2 Zn1 O3 C13 -16.0(15) . . . . ?
O5 Zn1 O4 C10 -99.1(3) . . . . ?
O3 Zn1 O4 C10 -10.0(3) . . . . ?
O1 Zn1 O4 C10 76.8(3) . . . . ?
O2 Zn1 O4 C10 32.4(5) . . . . ?
N2 Zn1 O4 C10 168.4(3) . . . . ?
O7 P1 O5 Zn1 -22.2(9) . . . . ?
O6 P1 O5 Zn1 -138.8(9) . . . . ?
C32 P1 O5 Zn1 106.6(9) . . . . ?
O4 Zn1 O5 P1 -120.5(9) . . . . ?
O3 Zn1 O5 P1 153.9(9) . . . . ?
O1 Zn1 O5 P1 82.4(10) . . . . ?
O2 Zn1 O5 P1 69.3(9) . . . . ?
N2 Zn1 O5 P1 -28.6(9) . . . . ?
O5 P1 O6 C34 54.3(3) . . . . ?
O7 P1 O6 C34 -67.7(3) . . . . ?
C32 P1 O6 C34 178.8(3) . . . . ?
O5 P1 O7 C17 8.2(3) . . . . ?
O6 P1 O7 C17 130.2(2) . . . . ?
C32 P1 O7 C17 -124.0(3) . . . . ?
C32 N1 O8 C24 97.7(2) . . . . ?
C25 N1 O8 C24 -137.5(2) . . . . ?
C31 Si1 O9 C15 -53.5(4) . . . . ?
C30 Si1 O9 C15 66.7(4) . . . . ?
C26 Si1 O9 C15 -173.1(3) . . . . ?
Zn1 O1 C1 C2 -20.3(5) . . . . ?
Zn1 O1 C1 C5 159.1(3) . . . . ?
O1 C1 C2 C3 -0.9(6) . . . . ?
C5 C1 C2 C3 179.7(4) . . . . ?
Zn1 O2 C3 C2 25.8(5) . . . . ?
Zn1 O2 C3 C4 -152.9(3) . . . . ?
C1 C2 C3 O2 -2.2(6) . . . . ?
C1 C2 C3 C4 176.5(4) . . . . ?
O2 C3 C4 F3' -70(2) . . . . ?
C2 C3 C4 F3' 111(2) . . . . ?
O2 C3 C4 F3 -24.3(12) . . . . ?
C2 C3 C4 F3 156.8(11) . . . . ?
O2 C3 C4 F2 99.9(13) . . . . ?
C2 C3 C4 F2 -78.9(13) . . . . ?
O2 C3 C4 F2' 51.7(17) . . . . ?
C2 C3 C4 F2' -127.2(17) . . . . ?
O2 C3 C4 F1 -144.1(10) . . . . ?
C2 C3 C4 F1 37.0(11) . . . . ?
O2 C3 C4 F1' 162(2) . . . . ?
C2 C3 C4 F1' -17(2) . . . . ?
O1 C1 C5 F6' 38(2) . . . . ?
C2 C1 C5 F6' -142(2) . . . . ?
O1 C1 C5 F4 -154.0(19) . . . . ?
C2 C1 C5 F4 25(2) . . . . ?
O1 C1 C5 F5 -20.0(17) . . . . ?
C2 C1 C5 F5 159.4(16) . . . . ?
O1 C1 C5 F5' 176.3(12) . . . . ?
C2 C1 C5 F5' -4.3(13) . . . . ?
O1 C1 C5 F4' -79.5(18) . . . . ?
C2 C1 C5 F4' 100.0(18) . . . . ?
O1 C1 C5 F6 85.6(9) . . . . ?
C2 C1 C5 F6 -94.9(8) . . . . ?
Zn1 O4 C10 C12 5.5(5) . . . . ?
Zn1 O4 C10 C11 -175.0(3) . . . . ?
O4 C10 C11 F8' -16.9(19) . . . . ?
C12 C10 C11 F8' 162.7(19) . . . . ?
O4 C10 C11 F9' -145(2) . . . . ?
C12 C10 C11 F9' 35(2) . . . . ?
O4 C10 C11 F8 51.9(13) . . . . ?
C12 C10 C11 F8 -128.5(13) . . . . ?
O4 C10 C11 F9 -70.1(17) . . . . ?
C12 C10 C11 F9 109.4(17) . . . . ?
O4 C10 C11 F7 165.5(12) . . . . ?
C12 C10 C11 F7 -15.0(13) . . . . ?
O4 C10 C11 F7' 89.7(15) . . . . ?
C12 C10 C11 F7' -90.8(15) . . . . ?
O4 C10 C12 C13 2.8(7) . . . . ?
C11 C10 C12 C13 -176.6(4) . . . . ?
Zn1 O3 C13 C12 -8.7(6) . . . . ?
Zn1 O3 C13 C14 170.3(3) . . . . ?
C10 C12 C13 O3 -1.0(7) . . . . ?
C10 C12 C13 C14 -180.0(4) . . . . ?
O3 C13 C14 F10' -38(3) . . . . ?
C12 C13 C14 F10' 141(3) . . . . ?
O3 C13 C14 F12 28(2) . . . . ?
C12 C13 C14 F12 -153(2) . . . . ?
O3 C13 C14 F10 -86.6(14) . . . . ?
C12 C13 C14 F10 92.5(14) . . . . ?
O3 C13 C14 F11' -161.6(12) . . . . ?
C12 C13 C14 F11' 17.6(13) . . . . ?
O3 C13 C14 F12' 86.6(18) . . . . ?
C12 C13 C14 F12' -94.3(18) . . . . ?
O3 C13 C14 F11 159(2) . . . . ?
C12 C13 C14 F11 -22(2) . . . . ?
Si1 O9 C15 C25 -150.5(2) . . . . ?
P1 O7 C17 C16' -121.4(13) . . . . ?
P1 O7 C17 C16 -125.1(9) . . . . ?
C23 N2 C19 C20 0.9(4) . . . . ?
Zn1 N2 C19 C20 -173.4(2) . . . . ?
N2 C19 C20 C21 0.5(5) . . . . ?
C19 C20 C21 C22 -0.9(5) . . . . ?
C20 C21 C22 C23 0.0(5) . . . . ?
C19 N2 C23 C22 -1.8(4) . . . . ?
Zn1 N2 C23 C22 171.7(2) . . . . ?
C19 N2 C23 C24 178.8(2) . . . . ?
Zn1 N2 C23 C24 -7.7(3) . . . . ?
C21 C22 C23 N2 1.4(5) . . . . ?
C21 C22 C23 C24 -179.2(3) . . . . ?
N1 O8 C24 C23 -179.28(18) . . . . ?
N1 O8 C24 C11' 57.9(3) . . . . ?
N2 C23 C24 O8 106.6(2) . . . . ?
C22 C23 C24 O8 -72.8(3) . . . . ?
N2 C23 C24 C11' -129.8(3) . . . . ?
C22 C23 C24 C11' 50.8(4) . . . . ?
O8 N1 C25 C15 -58.3(3) . . . . ?
C32 N1 C25 C15 61.8(4) . . . . ?
O8 N1 C25 C9 177.1(3) . . . . ?
C32 N1 C25 C9 -62.8(3) . . . . ?
O8 N1 C25 C8 61.0(3) . . . . ?
C32 N1 C25 C8 -178.9(3) . . . . ?
O9 C15 C25 N1 -76.8(4) . . . . ?
O9 C15 C25 C9 47.0(4) . . . . ?
O9 C15 C25 C8 164.4(3) . . . . ?
O9 Si1 C26 C27 64.8(4) . . . . ?
C31 Si1 C26 C27 -53.7(4) . . . . ?
C30 Si1 C26 C27 -176.7(4) . . . . ?
O9 Si1 C26 C29 -177.1(4) . . . . ?
C31 Si1 C26 C29 64.5(4) . . . . ?
C30 Si1 C26 C29 -58.5(5) . . . . ?
O9 Si1 C26 C28 -54.8(4) . . . . ?
C31 Si1 C26 C28 -173.2(4) . . . . ?
C30 Si1 C26 C28 63.8(5) . . . . ?
O8 N1 C32 C33 -121.9(2) . . . . ?
C25 N1 C32 C33 119.7(3) . . . . ?
O8 N1 C32 P1 8.5(3) . . . . ?
C25 N1 C32 P1 -109.9(2) . . . . ?
O5 P1 C32 N1 -69.2(2) . . . . ?
O7 P1 C32 N1 60.8(2) . . . . ?
O6 P1 C32 N1 169.12(19) . . . . ?
O5 P1 C32 C33 60.9(2) . . . . ?
O7 P1 C32 C33 -169.1(2) . . . . ?
O6 P1 C32 C33 -60.8(2) . . . . ?
N1 C32 C33 C36 -22.6(5) . . . . ?
P1 C32 C33 C36 -152.2(4) . . . . ?
N1 C32 C33 C6 100.1(4) . . . . ?
P1 C32 C33 C6 -29.6(4) . . . . ?
N1 C32 C33 C7 -140.6(3) . . . . ?
P1 C32 C33 C7 89.7(4) . . . . ?
P1 O6 C34 C35 -118.1(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.188
####################################################################### 
# 
# 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_6_RSSR_579f1
_database_code_depnum_ccdc_archive 'CCDC 1904966'
loop_
_audit_author_name
_audit_author_address
'Irina Bagryanskaya'
;Novosibirsk Institute of Organic Chemistry
Russia
;
_audit_update_record             
;
2019-03-22 deposited with the CCDC.	2019-08-02 downloaded from the CCDC.
;
_audit_creation_date             2018-09-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H36 N3 O5 P'
_chemical_formula_sum            'C19 H36 N3 O5 P'
_chemical_formula_weight         417.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c19 h36 n3 o5 p1'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_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'
'-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                   16.2198(9)
_cell_length_b                   9.6226(6)
_cell_length_c                   29.4018(18)
_cell_angle_alpha                90
_cell_angle_beta                 93.873(5)
_cell_angle_gamma                90
_cell_volume                     4578.5(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4415
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.8710
_cell_measurement_theta_min      3.6110
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.947
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13148
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         2.792
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  57.00   1.00   30.00    --  -13.35  77.00-150.00   55
  2  ω    -25.00  99.00   1.00   30.00    --   14.06  77.00 -90.00  124
  3  ω      5.00  74.00   1.00   30.00    --   14.06  77.00   0.00   69
  4  ω    -10.00  77.00   1.00   30.00    --   14.06  77.00 120.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0198738000
_diffrn_orient_matrix_UB_12      0.0617225000
_diffrn_orient_matrix_UB_13      -0.0080806000
_diffrn_orient_matrix_UB_21      0.0390396000
_diffrn_orient_matrix_UB_22      0.0320295000
_diffrn_orient_matrix_UB_23      -0.0017190000
_diffrn_orient_matrix_UB_31      0.0009556000
_diffrn_orient_matrix_UB_32      -0.0244223000
_diffrn_orient_matrix_UB_33      -0.0227348000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2769
_reflns_number_total             3887
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3887
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0735
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2152
_refine_ls_wR_factor_ref         0.3084
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.46312(6) 0.40736(10) 0.36104(3) 0.0424(4) Uani 1 1 d . . . . .
O1 O 0.2614(3) 0.5876(5) 0.21744(14) 0.1048(16) Uani 1 1 d . . . . .
O2 O 0.30053(14) 0.4540(3) 0.38085(8) 0.0394(6) Uani 1 1 d . . . . .
O3 O 0.43230(18) 0.3344(3) 0.32041(10) 0.0587(8) Uani 1 1 d . . . . .
O4 O 0.55805(16) 0.3861(4) 0.37457(12) 0.0657(10) Uani 1 1 d . . . . .
O5 O 0.45738(18) 0.5694(3) 0.35716(10) 0.0587(8) Uani 1 1 d . . . . .
N1 N 0.2172(3) 0.5558(5) 0.25046(12) 0.0633(10) Uani 1 1 d . . . . .
N2 N 0.1273(2) 0.5003(4) 0.32489(13) 0.0569(10) Uani 1 1 d . . . . .
N3 N 0.33878(17) 0.4048(3) 0.42362(10) 0.0383(7) Uani 1 1 d . . . . .
C1 C 0.2015(2) 0.4434(4) 0.32095(13) 0.0431(9) Uani 1 1 d . . . . .
C2 C 0.2461(3) 0.4676(5) 0.28416(15) 0.0591(12) Uani 1 1 d . . . . .
H2 H 0.296682 0.423495 0.281989 0.071 Uiso 1 1 calc R . . . .
C3 C 0.1412(3) 0.6119(5) 0.25349(16) 0.0590(12) Uani 1 1 d . . . . .
H3 H 0.118029 0.669509 0.230661 0.071 Uiso 1 1 calc R . . . .
C4 C 0.0997(3) 0.5814(5) 0.29094(18) 0.0634(13) Uani 1 1 d . . . . .
H4 H 0.047678 0.620917 0.292792 0.076 Uiso 1 1 calc R . . . .
C5 C 0.2396(2) 0.3573(4) 0.35985(14) 0.0465(10) Uani 1 1 d . . . . .
H5 H 0.268737 0.278223 0.347311 0.056 Uiso 1 1 calc R . . . .
C6 C 0.1776(3) 0.3039(5) 0.39089(16) 0.0622(12) Uani 1 1 d . . . . .
H6A H 0.205714 0.258971 0.416653 0.093 Uiso 1 1 calc GR . . . .
H6B H 0.141838 0.238382 0.374757 0.093 Uiso 1 1 calc GR . . . .
H6C H 0.145445 0.379962 0.401196 0.093 Uiso 1 1 calc GR . . . .
C7 C 0.3348(2) 0.5256(5) 0.45648(14) 0.0498(10) Uani 1 1 d . . . . .
C8 C 0.3684(3) 0.4795(6) 0.50308(16) 0.0729(14) Uani 1 1 d . . . . .
H8A H 0.333812 0.407528 0.514009 0.109 Uiso 1 1 calc GR . . . .
H8B H 0.369156 0.557063 0.523656 0.109 Uiso 1 1 calc GR . . . .
H8C H 0.423502 0.444676 0.501283 0.109 Uiso 1 1 calc GR . . . .
C9 C 0.2427(3) 0.5596(6) 0.45960(19) 0.0682(13) Uani 1 1 d . . . . .
H9A H 0.219975 0.592387 0.430564 0.102 Uiso 1 1 calc GR . . . .
H9B H 0.236902 0.630271 0.482208 0.102 Uiso 1 1 calc GR . . . .
H9C H 0.213775 0.477442 0.467963 0.102 Uiso 1 1 calc GR . . . .
C10 C 0.3791(3) 0.6567(5) 0.44167(17) 0.0637(12) Uani 1 1 d . . . . .
H10A H 0.435856 0.635323 0.437355 0.096 Uiso 1 1 calc GR . . . .
H10B H 0.376470 0.726767 0.464788 0.096 Uiso 1 1 calc GR . . . .
H10C H 0.352793 0.690452 0.413589 0.096 Uiso 1 1 calc GR . . . .
C11 C 0.4239(2) 0.3526(4) 0.41548(12) 0.0390(9) Uani 1 1 d . . . . .
H11 H 0.460584 0.396716 0.439090 0.047 Uiso 1 1 calc R . . . .
C12 C 0.4320(2) 0.1906(4) 0.42485(14) 0.0487(10) Uani 1 1 d . . . . .
C13 C 0.3804(5) 0.1044(5) 0.3925(2) 0.097(2) Uani 1 1 d . . . . .
H13A H 0.323329 0.129384 0.394142 0.145 Uiso 1 1 calc GR . . . .
H13B H 0.387618 0.008061 0.400313 0.145 Uiso 1 1 calc GR . . . .
H13C H 0.396577 0.119679 0.362123 0.145 Uiso 1 1 calc GR . . . .
C14 C 0.4031(4) 0.1601(7) 0.4721(2) 0.093(2) Uani 1 1 d . . . . .
H14A H 0.437835 0.208302 0.494678 0.140 Uiso 1 1 calc GR . . . .
H14B H 0.406092 0.061984 0.477859 0.140 Uiso 1 1 calc GR . . . .
H14C H 0.347006 0.190941 0.473648 0.140 Uiso 1 1 calc GR . . . .
C15 C 0.5219(3) 0.1438(6) 0.4265(2) 0.0841(17) Uani 1 1 d . . . . .
H15A H 0.541845 0.150279 0.396541 0.126 Uiso 1 1 calc GR . . . .
H15B H 0.525837 0.049276 0.436841 0.126 Uiso 1 1 calc GR . . . .
H15C H 0.554614 0.202311 0.447052 0.126 Uiso 1 1 calc GR . . . .
C16 C 0.6194(3) 0.4177(5) 0.34232(19) 0.0648(13) Uani 1 1 d . . . . .
H16A H 0.624056 0.517434 0.338510 0.078 Uiso 1 1 calc R . . . .
H16B H 0.603433 0.376792 0.312882 0.078 Uiso 1 1 calc R . . . .
C17 C 0.7000(3) 0.3589(7) 0.3607(3) 0.093(2) Uani 1 1 d . . . . .
H17A H 0.709109 0.382800 0.392311 0.139 Uiso 1 1 calc GR . . . .
H17B H 0.743802 0.396530 0.344025 0.139 Uiso 1 1 calc GR . . . .
H17C H 0.699026 0.259646 0.357475 0.139 Uiso 1 1 calc GR . . . .
C18 C 0.4168(5) 0.6449(7) 0.3212(3) 0.111(2) Uani 1 1 d . . . . .
H18A H 0.417913 0.590241 0.293557 0.133 Uiso 1 1 calc R . . . .
H18B H 0.359423 0.656343 0.327779 0.133 Uiso 1 1 calc R . . . .
C19 C 0.4492(6) 0.7740(10) 0.3131(4) 0.160(4) Uani 1 1 d . . . . .
H19A H 0.448052 0.829941 0.340080 0.239 Uiso 1 1 calc GR . . . .
H19B H 0.416998 0.817976 0.288569 0.239 Uiso 1 1 calc GR . . . .
H19C H 0.505279 0.764164 0.304964 0.239 Uiso 1 1 calc GR . . . .


_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
P1 O3 1.445(3) . ?
P1 O4 1.577(3) . ?
P1 O5 1.566(3) . ?
P1 C11 1.839(4) . ?
O1 N1 1.283(5) . ?
O2 N3 1.444(4) . ?
O2 C5 1.463(4) . ?
O4 C16 1.452(5) . ?
O5 C18 1.408(7) . ?
N1 C2 1.364(6) . ?
N1 C3 1.354(6) . ?
N2 C1 1.335(5) . ?
N2 C4 1.321(6) . ?
N3 C7 1.516(5) . ?
N3 C11 1.503(4) . ?
C1 C2 1.361(6) . ?
C1 C5 1.511(5) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.361(7) . ?
C4 H4 0.9300 . ?
C5 H5 0.9800 . ?
C5 C6 1.494(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.506(7) . ?
C7 C9 1.538(5) . ?
C7 C10 1.530(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11 0.9800 . ?
C11 C12 1.587(5) . ?
C12 C13 1.479(7) . ?
C12 C14 1.526(6) . ?
C12 C15 1.524(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.491(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.376(11) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 P1 O4 115.01(19) . . ?
O3 P1 O5 114.08(18) . . ?
O3 P1 C11 117.35(17) . . ?
O4 P1 C11 97.63(16) . . ?
O5 P1 O4 101.51(18) . . ?
O5 P1 C11 109.05(16) . . ?
N3 O2 C5 113.4(3) . . ?
C16 O4 P1 120.6(3) . . ?
C18 O5 P1 126.2(4) . . ?
O1 N1 C2 121.1(4) . . ?
O1 N1 C3 120.8(4) . . ?
C3 N1 C2 118.0(4) . . ?
C4 N2 C1 116.0(4) . . ?
O2 N3 C7 105.6(3) . . ?
O2 N3 C11 108.4(2) . . ?
C11 N3 C7 115.9(3) . . ?
N2 C1 C2 122.0(4) . . ?
N2 C1 C5 119.0(3) . . ?
C2 C1 C5 118.9(3) . . ?
N1 C2 H2 119.7 . . ?
C1 C2 N1 120.6(4) . . ?
C1 C2 H2 119.7 . . ?
N1 C3 H3 121.0 . . ?
N1 C3 C4 118.0(4) . . ?
C4 C3 H3 121.0 . . ?
N2 C4 C3 125.3(4) . . ?
N2 C4 H4 117.4 . . ?
C3 C4 H4 117.4 . . ?
O2 C5 C1 101.6(3) . . ?
O2 C5 H5 108.9 . . ?
O2 C5 C6 115.1(3) . . ?
C1 C5 H5 108.9 . . ?
C6 C5 C1 113.1(3) . . ?
C6 C5 H5 108.9 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C9 106.5(3) . . ?
N3 C7 C10 114.2(3) . . ?
C8 C7 N3 109.0(4) . . ?
C8 C7 C9 107.5(4) . . ?
C8 C7 C10 110.7(4) . . ?
C10 C7 C9 108.5(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P1 C11 H11 105.3 . . ?
N3 C11 P1 114.7(2) . . ?
N3 C11 H11 105.3 . . ?
N3 C11 C12 111.5(3) . . ?
C12 C11 P1 113.8(3) . . ?
C12 C11 H11 105.3 . . ?
C13 C12 C11 113.8(3) . . ?
C13 C12 C14 106.4(5) . . ?
C13 C12 C15 110.7(5) . . ?
C14 C12 C11 108.7(4) . . ?
C15 C12 C11 111.3(3) . . ?
C15 C12 C14 105.5(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C16 H16A 110.1 . . ?
O4 C16 H16B 110.1 . . ?
O4 C16 C17 107.9(5) . . ?
H16A C16 H16B 108.4 . . ?
C17 C16 H16A 110.1 . . ?
C17 C16 H16B 110.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O5 C18 H18A 108.4 . . ?
O5 C18 H18B 108.4 . . ?
H18A C18 H18B 107.4 . . ?
C19 C18 O5 115.6(7) . . ?
C19 C18 H18A 108.4 . . ?
C19 C18 H18B 108.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.661
_oxdiff_exptl_absorpt_empirical_full_min 0.602

####################################################################### 
# 
# 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_4_RSSR_am78
_database_code_depnum_ccdc_archive 'CCDC 1878900'
loop_
_audit_author_name
_audit_author_address
'Irina Bagryanskaya'
;Novosibirsk Institute of Organic Chemistry
Russia
;
_audit_update_record             
;
2019-03-22 deposited with the CCDC.	2019-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
"bis-?-Diethyl-(1-(tert-butyl(1-(pyrazin-2-yl)ethoxy)amino)-2,2- dimethylpropyl)phosphonate-1k2N1Pyr,OP=O:2k2N1'Pyr,O'P=O:3k2N4Pyr,N4'Pyr- hexakis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato- 2O,O )trizinc(II)"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H78 F36 N6 O20 P2 Zn3'
_chemical_formula_sum            'C68 H78 F36 N6 O20 P2 Zn3'
_chemical_formula_weight         2241.41

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

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

_cell_length_a                   15.4251(6)
_cell_length_b                   17.7197(7)
_cell_length_c                   19.8153(7)
_cell_angle_alpha                86.523(2)
_cell_angle_beta                 70.3620(10)
_cell_angle_gamma                67.3500(10)
_cell_volume                     4692.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    14772
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      26.02

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2264
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7282
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_process_details   SADABS-2008/1

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            83455
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         26.02
_reflns_number_total             18469
_reflns_number_gt                14772
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0865P)²+10.3434P] 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         18469
_refine_ls_number_parameters     1216
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1701
_refine_ls_wR_factor_gt          0.1530
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.005

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1A Zn 1.31976(3) -0.36467(3) -0.15718(2) 0.02826(12) Uani 1 1 d . . .
O1A O 1.4581(2) -0.46297(19) -0.18814(17) 0.0416(7) Uani 1 1 d . . .
O2A O 1.3657(2) -0.3196(2) -0.08607(16) 0.0411(7) Uani 1 1 d . . .
O3A O 1.3873(2) -0.30485(18) -0.23605(15) 0.0389(7) Uani 1 1 d . . .
O4A O 1.2447(2) -0.41066(18) -0.07042(15) 0.0371(6) Uani 1 1 d . . .
C1A C 1.2581(4) -0.4197(3) -0.0115(2) 0.0428(10) Uani 1 1 d . . .
C2A C 1.3187(5) -0.3949(4) 0.0123(3) 0.0604(15) Uani 1 1 d . . .
H2AA H 1.3257 -0.4101 0.0576 0.072 Uiso 1 1 calc R . .
C7A C 1.5556(4) -0.3869(4) -0.2481(3) 0.0539(13) Uani 1 1 d . . .
H7AA H 1.6216 -0.3881 -0.2646 0.065 Uiso 1 1 calc R . .
C3A C 1.3693(4) -0.3485(3) -0.0282(3) 0.0484(12) Uani 1 1 d . . .
C4A C 1.2013(5) -0.4674(4) 0.0382(3) 0.0635(16) Uani 1 1 d . . .
C9A C 1.6309(4) -0.5348(5) -0.2247(3) 0.073(2) Uani 1 1 d . . .
C5A C 1.4375(8) -0.3282(6) 0.0003(5) 0.097(3) Uani 1 1 d U . .
C6A C 1.5388(3) -0.4556(3) -0.2184(2) 0.0441(11) Uani 1 1 d . . .
C8A C 1.4784(4) -0.3175(3) -0.2539(2) 0.0466(11) Uani 1 1 d . . .
C10A C 1.4995(6) -0.2412(5) -0.2845(4) 0.085(2) Uani 1 1 d . . .
Zn1B Zn 1.26612(3) -0.61904(3) -0.39490(2) 0.03130(13) Uani 1 1 d . . .
O1B O 1.1361(2) -0.62503(18) -0.32649(15) 0.0344(6) Uani 1 1 d . . .
O2B O 1.2613(2) -0.6921(2) -0.47057(16) 0.0428(7) Uani 1 1 d . . .
O3B O 1.1802(2) -0.51587(19) -0.43730(16) 0.0403(7) Uani 1 1 d . . .
O4B O 1.3877(2) -0.59838(19) -0.46475(15) 0.0391(7) Uani 1 1 d . . .
C1B C 1.0864(3) -0.6591(2) -0.3412(2) 0.0332(9) Uani 1 1 d . . .
C2B C 1.1054(3) -0.7008(3) -0.4044(2) 0.0414(10) Uani 1 1 d . . .
H2BA H 1.0582 -0.7213 -0.4074 0.050 Uiso 1 1 calc R . .
C3B C 1.1908(3) -0.7142(3) -0.4639(2) 0.0403(10) Uani 1 1 d . . .
C4B C 1.2043(4) -0.7620(4) -0.5309(3) 0.0616(15) Uani 1 1 d . . .
C5B C 0.9924(3) -0.6526(3) -0.2780(3) 0.0466(11) Uani 1 1 d . . .
C6B C 1.3893(3) -0.5639(3) -0.5222(2) 0.0386(10) Uani 1 1 d . . .
C7B C 1.3103(4) -0.5156(3) -0.5435(2) 0.0468(11) Uani 1 1 d . . .
H7BA H 1.3235 -0.4948 -0.5895 0.056 Uiso 1 1 calc R . .
C8B C 1.2113(4) -0.4961(3) -0.4993(2) 0.0406(10) Uani 1 1 d . . .
C10B C 1.1285(4) -0.4428(4) -0.5290(3) 0.0602(15) Uani 1 1 d . . .
C9B C 1.4960(4) -0.5817(4) -0.5738(3) 0.0524(12) Uani 1 1 d . . .
Zn1C Zn 0.92146(4) -0.00900(3) -0.18941(3) 0.03539(13) Uani 1 1 d . . .
O1C O 0.9685(2) 0.06602(19) -0.14245(18) 0.0469(8) Uani 1 1 d . . .
O2C O 0.8067(2) 0.01322(19) -0.09419(17) 0.0459(8) Uani 1 1 d . . .
O3C O 1.0489(2) -0.02803(18) -0.27678(16) 0.0410(7) Uani 1 1 d . . .
O4C O 0.8496(3) 0.0937(2) -0.2351(2) 0.0577(10) Uani 1 1 d . . .
C1C C 0.8913(4) 0.1245(3) -0.2871(4) 0.0632(16) Uani 1 1 d . . .
C2C C 0.9911(5) 0.0964(4) -0.3305(3) 0.0614(15) Uani 1 1 d . . .
H2CA H 1.0119 0.1293 -0.3670 0.074 Uiso 1 1 calc R . .
C3C C 1.0608(4) 0.0227(3) -0.3225(3) 0.0451(11) Uani 1 1 d . . .
C4C C 0.8184(7) 0.2060(6) -0.3022(7) 0.119(4) Uani 1 1 d . . .
C5C C 1.1674(5) -0.0055(4) -0.3752(3) 0.0722(18) Uani 1 1 d . . .
C6C C 0.7832(3) 0.0617(3) -0.0431(2) 0.0402(10) Uani 1 1 d . . .
C7C C 0.8298(4) 0.1119(3) -0.0346(2) 0.0497(12) Uani 1 1 d . . .
H7CA H 0.7996 0.1492 0.0069 0.060 Uiso 1 1 calc R . .
C8C C 0.9191(3) 0.1092(3) -0.0848(2) 0.0406(10) Uani 1 1 d . . .
C9C C 0.6905(5) 0.0616(4) 0.0184(3) 0.0711(18) Uani 1 1 d . . .
C10C C 0.9675(5) 0.1637(4) -0.0686(3) 0.0630(15) Uani 1 1 d . . .
F8A F 1.3929(10) -0.2910(10) 0.0627(5) 0.265(5) Uani 1 1 d U . .
F9A F 1.4948(7) -0.3861(7) 0.0222(8) 0.218(5) Uani 1 1 d U . .
F1B F 1.1329(3) -0.7891(3) -0.5225(2) 0.1092(17) Uani 1 1 d . . .
F1A F 1.7057(5) -0.5221(5) -0.2296(8) 0.264(7) Uani 1 1 d . . .
F1C F 0.7481(5) 0.1926(5) -0.3157(6) 0.219(5) Uani 1 1 d . . .
F2A F 1.6578(5) -0.5780(3) -0.2817(3) 0.151(3) Uani 1 1 d . . .
F2B F 1.2051(4) -0.7158(3) -0.58603(19) 0.1001(14) Uani 1 1 d . . .
F2C F 0.7744(5) 0.2587(4) -0.2446(6) 0.211(5) Uani 1 1 d . . .
F3A F 1.6184(5) -0.5783(5) -0.1761(4) 0.229(5) Uani 1 1 d U . .
F3B F 1.2896(3) -0.8245(3) -0.5517(3) 0.1114(17) Uani 1 1 d . . .
F3C F 0.8589(4) 0.2426(3) -0.3542(4) 0.137(2) Uani 1 1 d . . .
F4B F 0.9160(3) -0.5969(4) -0.2815(3) 0.176(3) Uani 1 1 d . . .
F4C F 1.2329(3) -0.0319(4) -0.3409(3) 0.136(2) Uani 1 1 d . . .
F4A F 1.2219(4) -0.5376(3) 0.0083(2) 0.1142(19) Uani 1 1 d . . .
F5C F 1.1881(4) -0.0670(4) -0.4175(3) 0.145(3) Uani 1 1 d . . .
F5B F 0.9999(4) -0.6415(4) -0.2163(2) 0.130(2) Uani 1 1 d . . .
F5A F 1.1027(4) -0.4275(4) 0.0504(3) 0.1269(19) Uani 1 1 d . . .
F6A F 1.2060(5) -0.4730(4) 0.1012(2) 0.124(2) Uani 1 1 d . . .
F6C F 1.1888(4) 0.0511(3) -0.4134(3) 0.142(2) Uani 1 1 d . . .
F7A F 1.4678(8) -0.2778(6) -0.0265(5) 0.207(3) Uani 1 1 d U . .
F7B F 1.5534(2) -0.5704(3) -0.54137(18) 0.0756(10) Uani 1 1 d . . .
F7C F 0.6125(3) 0.0835(3) -0.0030(3) 0.1103(17) Uani 1 1 d . . .
F8B F 1.5415(3) -0.6590(3) -0.6003(2) 0.0867(12) Uani 1 1 d . . .
F8C F 0.7057(5) -0.0145(4) 0.0368(3) 0.133(2) Uani 1 1 d . . .
F9C F 0.6649(4) 0.1098(4) 0.0750(2) 0.130(2) Uani 1 1 d . . .
F9B F 1.5003(3) -0.5364(3) -0.62998(18) 0.0848(12) Uani 1 1 d . . .
F10C F 1.0093(4) 0.1938(3) -0.1236(2) 0.1134(18) Uani 1 1 d . . .
F10B F 1.1488(4) -0.3880(4) -0.5672(4) 0.149(3) Uani 1 1 d . . .
F10A F 1.4600(4) -0.1817(3) -0.2331(3) 0.1115(16) Uani 1 1 d . . .
F11C F 1.0401(5) 0.1192(4) -0.0437(4) 0.147(2) Uani 1 1 d . . .
F11B F 1.0440(4) -0.4122(4) -0.4831(3) 0.156(3) Uani 1 1 d . . .
F11A F 1.5950(4) -0.2554(4) -0.3063(4) 0.159(3) Uani 1 1 d . . .
F12A F 1.4576(7) -0.2102(4) -0.3311(3) 0.180(4) Uani 1 1 d . . .
F12C F 0.9080(4) 0.2219(3) -0.0177(3) 0.119(2) Uani 1 1 d . . .
F12B F 1.1188(5) -0.4879(4) -0.5732(4) 0.169(3) Uani 1 1 d . . .
P1 P 1.44336(8) -0.78037(7) -0.34348(6) 0.0348(2) Uani 1 1 d . . .
P1' P 0.86352(8) -0.13896(6) -0.27563(6) 0.0348(2) Uani 1 1 d . . .
O1 O 1.3639(2) -0.71359(18) -0.36212(15) 0.0380(7) Uani 1 1 d . . .
O2 O 1.5319(2) -0.7581(2) -0.34387(18) 0.0464(8) Uani 1 1 d . . .
O3 O 1.4946(3) -0.8567(2) -0.39953(18) 0.0510(8) Uani 1 1 d . . .
O4 O 1.35391(19) -0.68627(16) -0.21943(14) 0.0291(6) Uani 1 1 d . . .
N1 N 1.3637(3) -0.76786(19) -0.19476(18) 0.0310(7) Uani 1 1 d . . .
N2 N 1.2565(2) -0.5368(2) -0.30861(16) 0.0283(7) Uani 1 1 d . . .
N3 N 1.2798(2) -0.43396(19) -0.22154(17) 0.0284(7) Uani 1 1 d . . .
C1 C 1.4051(3) -0.8270(2) -0.2591(2) 0.0334(9) Uani 1 1 d . . .
H1A H 1.4679 -0.8702 -0.2554 0.040 Uiso 1 1 calc R . .
C2 C 1.3352(4) -0.8738(3) -0.2584(3) 0.0407(10) Uani 1 1 d . . .
C3 C 1.2845(7) -0.8903(5) -0.1823(4) 0.089(2) Uani 1 1 d . . .
H3A H 1.3352 -0.9201 -0.1604 0.134 Uiso 1 1 calc R . .
H3B H 1.2465 -0.9233 -0.1834 0.134 Uiso 1 1 calc R . .
H3C H 1.2391 -0.8381 -0.1540 0.134 Uiso 1 1 calc R . .
C4 C 1.4004(5) -0.9585(3) -0.2997(4) 0.0722(17) Uani 1 1 d . . .
H4A H 1.4356 -0.9515 -0.3495 0.108 Uiso 1 1 calc R . .
H4B H 1.3579 -0.9880 -0.2992 0.108 Uiso 1 1 calc R . .
H4C H 1.4491 -0.9900 -0.2767 0.108 Uiso 1 1 calc R . .
C5 C 1.2558(5) -0.8284(4) -0.2907(4) 0.0720(19) Uani 1 1 d . . .
H5A H 1.2872 -0.8171 -0.3399 0.108 Uiso 1 1 calc R . .
H5B H 1.2103 -0.7765 -0.2619 0.108 Uiso 1 1 calc R . .
H5C H 1.2182 -0.8619 -0.2913 0.108 Uiso 1 1 calc R . .
C6 C 1.4290(3) -0.7835(3) -0.1484(2) 0.0394(10) Uani 1 1 d . . .
C7 C 1.5313(4) -0.7816(4) -0.1882(3) 0.0586(14) Uani 1 1 d . . .
H7A H 1.5670 -0.8235 -0.2288 0.088 Uiso 1 1 calc R . .
H7B H 1.5695 -0.7928 -0.1554 0.088 Uiso 1 1 calc R . .
H7C H 1.5233 -0.7274 -0.2060 0.088 Uiso 1 1 calc R . .
C8 C 1.3732(4) -0.7182(3) -0.0853(3) 0.0502(12) Uani 1 1 d . . .
H8A H 1.3074 -0.7196 -0.0596 0.075 Uiso 1 1 calc R . .
H8B H 1.3651 -0.6640 -0.1033 0.075 Uiso 1 1 calc R . .
H8C H 1.4114 -0.7292 -0.0525 0.075 Uiso 1 1 calc R . .
C9 C 1.4414(5) -0.8672(3) -0.1177(3) 0.0626(15) Uani 1 1 d . . .
H9A H 1.4764 -0.9104 -0.1572 0.094 Uiso 1 1 calc R . .
H9B H 1.3754 -0.8677 -0.0909 0.094 Uiso 1 1 calc R . .
H9C H 1.4801 -0.8768 -0.0855 0.094 Uiso 1 1 calc R . .
C10 C 1.2524(3) -0.6365(2) -0.2155(2) 0.0281(8) Uani 1 1 d . . .
H10A H 1.2347 -0.6620 -0.2499 0.034 Uiso 1 1 calc R . .
C11 C 1.1738(3) -0.6239(3) -0.1411(2) 0.0370(9) Uani 1 1 d . . .
H11A H 1.1078 -0.5895 -0.1435 0.055 Uiso 1 1 calc R . .
H11B H 1.1890 -0.5969 -0.1075 0.055 Uiso 1 1 calc R . .
H11C H 1.1740 -0.6772 -0.1246 0.055 Uiso 1 1 calc R . .
C12 C 1.2606(3) -0.5569(2) -0.24313(19) 0.0259(7) Uani 1 1 d . . .
C13 C 1.2741(3) -0.5056(2) -0.2005(2) 0.0299(8) Uani 1 1 d . . .
H13A H 1.2794 -0.5220 -0.1550 0.036 Uiso 1 1 calc R . .
C14 C 1.2728(3) -0.4136(2) -0.2860(2) 0.0310(8) Uani 1 1 d . . .
H14A H 1.2758 -0.3628 -0.3024 0.037 Uiso 1 1 calc R . .
C15 C 1.2613(3) -0.4645(2) -0.3292(2) 0.0321(8) Uani 1 1 d . . .
H15A H 1.2566 -0.4480 -0.3748 0.039 Uiso 1 1 calc R . .
C16 C 1.5368(4) -0.6777(4) -0.3564(3) 0.0578(13) Uani 1 1 d . . .
H16A H 1.5404 -0.6552 -0.3133 0.069 Uiso 1 1 calc R . .
H16B H 1.4759 -0.6396 -0.3654 0.069 Uiso 1 1 calc R . .
C17 C 1.6262(5) -0.6854(5) -0.4192(4) 0.089(2) Uani 1 1 d . . .
H17A H 1.6300 -0.6315 -0.4273 0.133 Uiso 1 1 calc R . .
H17B H 1.6216 -0.7066 -0.4619 0.133 Uiso 1 1 calc R . .
H17C H 1.6862 -0.7233 -0.4101 0.133 Uiso 1 1 calc R . .
C18 C 1.5302(7) -0.8449(5) -0.4773(3) 0.094(2) Uani 1 1 d . . .
H18A H 1.4839 -0.7922 -0.4872 0.112 Uiso 1 1 calc R . .
H18B H 1.5970 -0.8425 -0.4908 0.112 Uiso 1 1 calc R . .
C19 C 1.5361(7) -0.9096(6) -0.5191(4) 0.105(3) Uani 1 1 d . . .
H19A H 1.5601 -0.9008 -0.5701 0.157 Uiso 1 1 calc R . .
H19B H 1.4698 -0.9113 -0.5064 0.157 Uiso 1 1 calc R . .
H19C H 1.5825 -0.9618 -0.5096 0.157 Uiso 1 1 calc R . .
O1' O 0.9643(2) -0.19735(19) -0.33144(17) 0.0457(8) Uani 1 1 d . . .
O2' O 0.8760(2) -0.08039(17) -0.23336(16) 0.0371(6) Uani 1 1 d . . .
O3' O 0.7995(3) -0.0953(2) -0.32412(19) 0.0512(8) Uani 1 1 d . . .
O4' O 0.93722(19) -0.24576(16) -0.18746(15) 0.0307(6) Uani 1 1 d . . .
N1' N 0.8517(2) -0.2638(2) -0.18623(19) 0.0339(7) Uani 1 1 d . . .
N2' N 1.1882(2) -0.2560(2) -0.14742(19) 0.0332(7) Uani 1 1 d . . .
N3' N 1.0229(2) -0.1187(2) -0.15044(18) 0.0327(7) Uani 1 1 d . . .
C1' C 0.7944(3) -0.2005(2) -0.2251(2) 0.0356(9) Uani 1 1 d . . .
H1'A H 0.7876 -0.2317 -0.2621 0.043 Uiso 1 1 calc R . .
C2' C 0.6829(3) -0.1484(3) -0.1741(3) 0.0453(11) Uani 1 1 d . . .
C3' C 0.6353(4) -0.2075(4) -0.1356(4) 0.0651(16) Uani 1 1 d . . .
H3'A H 0.6741 -0.2413 -0.1066 0.098 Uiso 1 1 calc R . .
H3'B H 0.6345 -0.2430 -0.1713 0.098 Uiso 1 1 calc R . .
H3'C H 0.5667 -0.1761 -0.1043 0.098 Uiso 1 1 calc R . .
C4' C 0.6769(4) -0.0916(4) -0.1161(4) 0.0675(17) Uani 1 1 d . . .
H4'A H 0.7074 -0.0530 -0.1389 0.101 Uiso 1 1 calc R . .
H4'B H 0.7127 -0.1244 -0.0850 0.101 Uiso 1 1 calc R . .
H4'C H 0.6068 -0.0611 -0.0873 0.101 Uiso 1 1 calc R . .
C5' C 0.6194(4) -0.0971(3) -0.2184(4) 0.0610(15) Uani 1 1 d . . .
H5'A H 0.6482 -0.0586 -0.2440 0.091 Uiso 1 1 calc R . .
H5'B H 0.5511 -0.0666 -0.1862 0.091 Uiso 1 1 calc R . .
H5'C H 0.6184 -0.1335 -0.2532 0.091 Uiso 1 1 calc R . .
C6' C 0.8967(3) -0.3519(3) -0.2175(3) 0.0424(10) Uani 1 1 d . . .
C7' C 0.8121(4) -0.3771(3) -0.2177(4) 0.0586(14) Uani 1 1 d . . .
H7'A H 0.7630 -0.3673 -0.1691 0.088 Uiso 1 1 calc R . .
H7'B H 0.8397 -0.4355 -0.2335 0.088 Uiso 1 1 calc R . .
H7'C H 0.7796 -0.3447 -0.2507 0.088 Uiso 1 1 calc R . .
C8' C 0.9465(4) -0.4050(3) -0.1670(4) 0.0598(14) Uani 1 1 d . . .
H8'A H 0.8979 -0.3946 -0.1182 0.090 Uiso 1 1 calc R . .
H8'B H 1.0026 -0.3917 -0.1672 0.090 Uiso 1 1 calc R . .
H8'C H 0.9711 -0.4630 -0.1831 0.090 Uiso 1 1 calc R . .
C9' C 0.9729(4) -0.3675(3) -0.2933(3) 0.0558(13) Uani 1 1 d . . .
H9'A H 0.9983 -0.4255 -0.3097 0.084 Uiso 1 1 calc R . .
H9'B H 1.0283 -0.3534 -0.2931 0.084 Uiso 1 1 calc R . .
H9'C H 0.9409 -0.3335 -0.3259 0.084 Uiso 1 1 calc R . .
C10' C 0.9174(3) -0.1993(2) -0.1225(2) 0.0312(8) Uani 1 1 d . . .
H10B H 0.8648 -0.1435 -0.1199 0.037 Uiso 1 1 calc R . .
C11' C 0.8858(3) -0.2391(3) -0.0534(2) 0.0454(11) Uani 1 1 d . . .
H11D H 0.8740 -0.2039 -0.0122 0.068 Uiso 1 1 calc R . .
H11E H 0.9387 -0.2926 -0.0546 0.068 Uiso 1 1 calc R . .
H11F H 0.8243 -0.2464 -0.0487 0.068 Uiso 1 1 calc R . .
C12' C 1.0163(3) -0.1917(2) -0.1360(2) 0.0293(8) Uani 1 1 d . . .
C13' C 1.0997(3) -0.2599(2) -0.1354(2) 0.0310(8) Uani 1 1 d . . .
H13B H 1.0934 -0.3111 -0.1261 0.037 Uiso 1 1 calc R . .
C14' C 1.1111(3) -0.1147(3) -0.1589(2) 0.0388(9) Uani 1 1 d . . .
H14B H 1.1170 -0.0631 -0.1661 0.047 Uiso 1 1 calc R . .
C15' C 1.1927(3) -0.1818(3) -0.1575(2) 0.0379(9) Uani 1 1 d . . .
H15B H 1.2536 -0.1759 -0.1638 0.046 Uiso 1 1 calc R . .
C16' C 0.8192(7) -0.0340(5) -0.3697(5) 0.098(3) Uani 1 1 d . . .
H16C H 0.8748 -0.0606 -0.4148 0.118 Uiso 1 1 calc R . .
H16D H 0.8395 0.0002 -0.3455 0.118 Uiso 1 1 calc R . .
C17' C 0.7304(9) 0.0178(5) -0.3866(6) 0.128(4) Uani 1 1 d . . .
H17D H 0.7455 0.0589 -0.4187 0.192 Uiso 1 1 calc R . .
H17E H 0.6760 0.0456 -0.3421 0.192 Uiso 1 1 calc R . .
H17F H 0.7102 -0.0162 -0.4104 0.192 Uiso 1 1 calc R . .
C18' C 1.0636(4) -0.2097(4) -0.3341(3) 0.0645(15) Uani 1 1 d . . .
H18C H 1.0820 -0.2471 -0.2976 0.077 Uiso 1 1 calc R . .
H18D H 1.0656 -0.1566 -0.3235 0.077 Uiso 1 1 calc R . .
F6B F 0.9770(5) -0.7195(4) -0.2720(3) 0.151(3) Uani 1 1 d . . .
C19' C 1.1349(6) -0.2453(5) -0.4066(4) 0.097(3) Uani 1 1 d . . .
H19D H 1.2025 -0.2539 -0.4088 0.146 Uiso 1 1 calc R . .
H19E H 1.1166 -0.2077 -0.4425 0.146 Uiso 1 1 calc R . .
H19F H 1.1328 -0.2980 -0.4166 0.146 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1A O4A 2.044(3) . ?
Zn1A O3A 2.051(3) . ?
Zn1A O1A 2.086(3) . ?
Zn1A O2A 2.090(3) . ?
Zn1A N2' 2.153(3) . ?
Zn1A N3 2.194(3) . ?
O1A C6A 1.242(6) . ?
O2A C3A 1.237(6) . ?
O3A C8A 1.259(6) . ?
O4A C1A 1.242(5) . ?
C1A C2A 1.388(7) . ?
C1A C4A 1.531(7) . ?
C2A C3A 1.386(7) . ?
C2A H2AA 0.9500 . ?
C7A C8A 1.375(8) . ?
C7A C6A 1.396(8) . ?
C7A H7AA 0.9500 . ?
C3A C5A 1.506(7) . ?
C4A F6A 1.271(6) . ?
C4A F4A 1.287(7) . ?
C4A F5A 1.348(8) . ?
C9A F1A 1.229(9) . ?
C9A F3A 1.208(9) . ?
C9A F2A 1.256(8) . ?
C9A C6A 1.539(7) . ?
C5A F8A 1.269(15) . ?
C5A F7A 1.181(9) . ?
C5A F9A 1.235(12) . ?
C8A C10A 1.552(8) . ?
C10A F10A 1.318(8) . ?
C10A F12A 1.281(10) . ?
C10A F11A 1.312(9) . ?
Zn1B O1 2.021(3) . ?
Zn1B O1B 2.047(3) . ?
Zn1B O2B 2.077(3) . ?
Zn1B O4B 2.071(3) . ?
Zn1B O3B 2.121(3) . ?
Zn1B N2 2.243(3) . ?
O1B C1B 1.251(5) . ?
O2B C3B 1.256(5) . ?
O3B C8B 1.242(5) . ?
O4B C6B 1.256(5) . ?
C1B C2B 1.377(6) . ?
C1B C5B 1.535(6) . ?
C2B C3B 1.390(7) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.530(6) . ?
C4B F2B 1.324(8) . ?
C4B F3B 1.302(7) . ?
C4B F1B 1.322(7) . ?
C5B F4B 1.232(7) . ?
C5B F6B 1.286(6) . ?
C5B F5B 1.298(6) . ?
C6B C7B 1.376(7) . ?
C6B C9B 1.536(6) . ?
C7B C8B 1.396(7) . ?
C7B H7BA 0.9500 . ?
C8B C10B 1.543(7) . ?
C10B F10B 1.265(7) . ?
C10B F11B 1.241(7) . ?
C10B F12B 1.300(8) . ?
C9B F7B 1.330(6) . ?
C9B F9B 1.331(6) . ?
C9B F8B 1.322(7) . ?
Zn1C O2' 2.019(3) . ?
Zn1C O2C 2.039(3) . ?
Zn1C O3C 2.061(3) . ?
Zn1C O4C 2.069(3) . ?
Zn1C O1C 2.123(3) . ?
Zn1C N3' 2.261(3) . ?
O1C C8C 1.243(5) . ?
O2C C6C 1.230(5) . ?
O3C C3C 1.257(6) . ?
O4C C1C 1.237(7) . ?
C1C C2C 1.388(8) . ?
C1C C4C 1.537(9) . ?
C2C C3C 1.377(8) . ?
C2C H2CA 0.9500 . ?
C3C C5C 1.523(8) . ?
C4C F3C 1.292(10) . ?
C4C F2C 1.325(15) . ?
C4C F1C 1.306(10) . ?
C5C F5C 1.287(8) . ?
C5C F6C 1.297(8) . ?
C5C F4C 1.327(9) . ?
C6C C7C 1.389(7) . ?
C6C C9C 1.536(7) . ?
C7C C8C 1.386(7) . ?
C7C H7CA 0.9500 . ?
C8C C10C 1.533(7) . ?
C9C F9C 1.306(7) . ?
C9C F8C 1.327(8) . ?
C9C F7C 1.319(8) . ?
C10C F10C 1.268(7) . ?
C10C F12C 1.302(7) . ?
C10C F11C 1.328(8) . ?
P1 O1 1.474(3) . ?
P1 O2 1.558(3) . ?
P1 O3 1.567(3) . ?
P1 C1 1.837(4) . ?
P1' O2' 1.478(3) . ?
P1' O3' 1.567(3) . ?
P1' O1' 1.567(3) . ?
P1' C1' 1.837(4) . ?
O2 C16 1.457(6) . ?
O3 C18 1.484(7) . ?
O4 C10 1.449(5) . ?
O4 N1 1.466(4) . ?
N1 C1 1.494(5) . ?
N1 C6 1.521(5) . ?
N2 C15 1.343(5) . ?
N2 C12 1.340(5) . ?
N3 C13 1.338(5) . ?
N3 C14 1.334(5) . ?
C1 C2 1.589(6) . ?
C1 H1A 1.0000 . ?
C2 C3 1.515(8) . ?
C2 C5 1.504(7) . ?
C2 C4 1.539(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C8 1.525(7) . ?
C6 C7 1.522(7) . ?
C6 C9 1.534(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
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 C12 1.518(5) . ?
C10 C11 1.524(5) . ?
C10 H10A 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.393(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.379(6) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.480(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.411(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O1' C18' 1.443(7) . ?
O3' C16' 1.428(7) . ?
O4' C10' 1.450(5) . ?
O4' N1' 1.464(4) . ?
N1' C1' 1.490(5) . ?
N1' C6' 1.515(6) . ?
N2' C13' 1.333(5) . ?
N2' C15' 1.344(5) . ?
N3' C12' 1.341(5) . ?
N3' C14' 1.344(5) . ?
C1' C2' 1.598(6) . ?
C1' H1'A 1.0000 . ?
C2' C3' 1.529(7) . ?
C2' C4' 1.528(7) . ?
C2' C5' 1.532(7) . ?
C3' H3'A 0.9800 . ?
C3' H3'B 0.9800 . ?
C3' H3'C 0.9800 . ?
C4' H4'A 0.9800 . ?
C4' H4'B 0.9800 . ?
C4' H4'C 0.9800 . ?
C5' H5'A 0.9800 . ?
C5' H5'B 0.9800 . ?
C5' H5'C 0.9800 . ?
C6' C9' 1.526(7) . ?
C6' C7' 1.535(6) . ?
C6' C8' 1.525(7) . ?
C7' H7'A 0.9800 . ?
C7' H7'B 0.9800 . ?
C7' H7'C 0.9800 . ?
C8' H8'A 0.9800 . ?
C8' H8'B 0.9800 . ?
C8' H8'C 0.9800 . ?
C9' H9'A 0.9800 . ?
C9' H9'B 0.9800 . ?
C9' H9'C 0.9800 . ?
C10' C12' 1.515(5) . ?
C10' C11' 1.519(6) . ?
C10' H10B 1.0000 . ?
C11' H11D 0.9800 . ?
C11' H11E 0.9800 . ?
C11' H11F 0.9800 . ?
C12' C13' 1.388(6) . ?
C13' H13B 0.9500 . ?
C14' C15' 1.366(6) . ?
C14' H14B 0.9500 . ?
C15' H15B 0.9500 . ?
C16' C17' 1.460(11) . ?
C16' H16C 0.9900 . ?
C16' H16D 0.9900 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C18' C19' 1.478(8) . ?
C18' H18C 0.9900 . ?
C18' H18D 0.9900 . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 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
O4A Zn1A O3A 172.67(12) . . ?
O4A Zn1A O1A 99.14(12) . . ?
O3A Zn1A O1A 86.02(12) . . ?
O4A Zn1A O2A 86.66(12) . . ?
O3A Zn1A O2A 88.31(12) . . ?
O1A Zn1A O2A 88.38(13) . . ?
O4A Zn1A N2' 92.15(13) . . ?
O3A Zn1A N2' 83.08(13) . . ?
O1A Zn1A N2' 168.13(13) . . ?
O2A Zn1A N2' 95.98(13) . . ?
O4A Zn1A N3 85.69(12) . . ?
O3A Zn1A N3 100.01(12) . . ?
O1A Zn1A N3 84.94(12) . . ?
O2A Zn1A N3 168.92(12) . . ?
N2' Zn1A N3 92.31(12) . . ?
C6A O1A Zn1A 123.9(3) . . ?
C3A O2A Zn1A 123.8(3) . . ?
C8A O3A Zn1A 122.8(3) . . ?
C1A O4A Zn1A 126.1(3) . . ?
O4A C1A C2A 128.6(4) . . ?
O4A C1A C4A 113.1(4) . . ?
C2A C1A C4A 118.3(4) . . ?
C1A C2A C3A 121.8(4) . . ?
C1A C2A H2AA 119.1 . . ?
C3A C2A H2AA 119.1 . . ?
C8A C7A C6A 121.2(4) . . ?
C8A C7A H7AA 119.5 . . ?
C6A C7A H7AA 119.4 . . ?
O2A C3A C2A 128.4(4) . . ?
O2A C3A C5A 113.7(5) . . ?
C2A C3A C5A 118.0(5) . . ?
F6A C4A F4A 111.9(6) . . ?
F6A C4A F5A 102.8(6) . . ?
F4A C4A F5A 103.6(6) . . ?
F6A C4A C1A 115.8(5) . . ?
F4A C4A C1A 112.1(4) . . ?
F5A C4A C1A 109.4(5) . . ?
F1A C9A F3A 107.8(8) . . ?
F1A C9A F2A 103.1(8) . . ?
F3A C9A F2A 106.4(9) . . ?
F1A C9A C6A 113.2(7) . . ?
F3A C9A C6A 114.2(5) . . ?
F2A C9A C6A 111.4(4) . . ?
F8A C5A F7A 95.6(10) . . ?
F8A C5A F9A 91.7(8) . . ?
F7A C5A F9A 116.3(9) . . ?
F8A C5A C3A 112.7(9) . . ?
F7A C5A C3A 118.8(6) . . ?
F9A C5A C3A 115.8(7) . . ?
O1A C6A C7A 128.7(4) . . ?
O1A C6A C9A 113.8(5) . . ?
C7A C6A C9A 117.5(5) . . ?
O3A C8A C7A 128.6(5) . . ?
O3A C8A C10A 111.8(5) . . ?
C7A C8A C10A 119.6(5) . . ?
F10A C10A F12A 104.3(8) . . ?
F10A C10A F11A 103.2(6) . . ?
F12A C10A F11A 113.9(7) . . ?
F10A C10A C8A 110.3(5) . . ?
F12A C10A C8A 112.4(5) . . ?
F11A C10A C8A 112.0(7) . . ?
O1 Zn1B O1B 98.72(12) . . ?
O1 Zn1B O2B 94.03(12) . . ?
O1B Zn1B O2B 88.17(12) . . ?
O1 Zn1B O4B 87.52(12) . . ?
O1B Zn1B O4B 173.16(12) . . ?
O2B Zn1B O4B 94.23(12) . . ?
O1 Zn1B O3B 172.29(12) . . ?
O1B Zn1B O3B 88.87(12) . . ?
O2B Zn1B O3B 87.56(13) . . ?
O4B Zn1B O3B 84.83(12) . . ?
O1 Zn1B N2 88.66(12) . . ?
O1B Zn1B N2 87.13(11) . . ?
O2B Zn1B N2 174.89(12) . . ?
O4B Zn1B N2 90.22(12) . . ?
O3B Zn1B N2 90.35(12) . . ?
C1B O1B Zn1B 125.9(3) . . ?
C3B O2B Zn1B 125.4(3) . . ?
C8B O3B Zn1B 123.4(3) . . ?
C6B O4B Zn1B 124.8(3) . . ?
O1B C1B C2B 129.2(4) . . ?
O1B C1B C5B 113.0(4) . . ?
C2B C1B C5B 117.8(4) . . ?
C3B C2B C1B 122.8(4) . . ?
C3B C2B H2BA 118.6 . . ?
C1B C2B H2BA 118.6 . . ?
O2B C3B C2B 128.2(4) . . ?
O2B C3B C4B 113.7(4) . . ?
C2B C3B C4B 118.1(4) . . ?
F2B C4B F3B 105.6(5) . . ?
F2B C4B F1B 106.4(5) . . ?
F3B C4B F1B 108.0(6) . . ?
F2B C4B C3B 111.1(5) . . ?
F3B C4B C3B 111.7(5) . . ?
F1B C4B C3B 113.7(5) . . ?
F4B C5B F6B 107.6(6) . . ?
F4B C5B F5B 107.8(6) . . ?
F6B C5B F5B 102.6(6) . . ?
F4B C5B C1B 113.2(5) . . ?
F6B C5B C1B 112.6(4) . . ?
F5B C5B C1B 112.3(4) . . ?
O4B C6B C7B 128.7(4) . . ?
O4B C6B C9B 112.6(4) . . ?
C7B C6B C9B 118.7(4) . . ?
C6B C7B C8B 121.9(4) . . ?
C6B C7B H7BA 119.0 . . ?
C8B C7B H7BA 119.0 . . ?
O3B C8B C7B 127.9(4) . . ?
O3B C8B C10B 114.4(4) . . ?
C7B C8B C10B 117.6(4) . . ?
F10B C10B F11B 110.1(7) . . ?
F10B C10B F12B 103.4(6) . . ?
F11B C10B F12B 104.3(7) . . ?
F10B C10B C8B 113.7(5) . . ?
F11B C10B C8B 114.7(4) . . ?
F12B C10B C8B 109.7(5) . . ?
F7B C9B F9B 107.0(5) . . ?
F7B C9B F8B 105.5(5) . . ?
F9B C9B F8B 106.2(4) . . ?
F7B C9B C6B 112.5(4) . . ?
F9B C9B C6B 113.9(4) . . ?
F8B C9B C6B 111.2(4) . . ?
O2' Zn1C O2C 93.28(12) . . ?
O2' Zn1C O3C 94.52(12) . . ?
O2C Zn1C O3C 171.37(13) . . ?
O2' Zn1C O4C 92.41(13) . . ?
O2C Zn1C O4C 95.66(15) . . ?
O3C Zn1C O4C 87.71(14) . . ?
O2' Zn1C O1C 179.57(13) . . ?
O2C Zn1C O1C 86.31(12) . . ?
O3C Zn1C O1C 85.89(12) . . ?
O4C Zn1C O1C 87.73(15) . . ?
O2' Zn1C N3' 91.80(12) . . ?
O2C Zn1C N3' 92.32(13) . . ?
O3C Zn1C N3' 83.75(12) . . ?
O4C Zn1C N3' 170.75(13) . . ?
O1C Zn1C N3' 88.13(13) . . ?
C8C O1C Zn1C 125.4(3) . . ?
C6C O2C Zn1C 127.9(3) . . ?
C3C O3C Zn1C 125.4(3) . . ?
C1C O4C Zn1C 125.2(3) . . ?
O4C C1C C2C 129.3(5) . . ?
O4C C1C C4C 112.2(6) . . ?
C2C C1C C4C 118.4(6) . . ?
C1C C2C C3C 122.4(5) . . ?
C1C C2C H2CA 118.8 . . ?
C3C C2C H2CA 118.8 . . ?
O3C C3C C2C 128.5(5) . . ?
O3C C3C C5C 112.7(5) . . ?
C2C C3C C5C 118.8(5) . . ?
F3C C4C F2C 106.1(8) . . ?
F3C C4C F1C 109.4(9) . . ?
F2C C4C F1C 107.0(10) . . ?
F3C C4C C1C 114.8(8) . . ?
F2C C4C C1C 110.4(9) . . ?
F1C C4C C1C 108.9(7) . . ?
F5C C5C F6C 109.0(6) . . ?
F5C C5C F4C 105.3(7) . . ?
F6C C5C F4C 104.7(6) . . ?
F5C C5C C3C 111.3(5) . . ?
F6C C5C C3C 114.8(6) . . ?
F4C C5C C3C 111.0(5) . . ?
O2C C6C C7C 129.0(4) . . ?
O2C C6C C9C 111.9(4) . . ?
C7C C6C C9C 119.1(4) . . ?
C8C C7C C6C 122.1(4) . . ?
C8C C7C H7CA 119.0 . . ?
C6C C7C H7CA 118.9 . . ?
O1C C8C C7C 128.3(4) . . ?
O1C C8C C10C 113.5(4) . . ?
C7C C8C C10C 118.1(4) . . ?
F9C C9C F8C 109.7(6) . . ?
F9C C9C F7C 107.5(6) . . ?
F8C C9C F7C 104.6(6) . . ?
F9C C9C C6C 114.1(5) . . ?
F8C C9C C6C 109.4(5) . . ?
F7C C9C C6C 111.1(5) . . ?
F10C C10C F12C 109.6(6) . . ?
F10C C10C F11C 105.0(6) . . ?
F12C C10C F11C 103.8(6) . . ?
F10C C10C C8C 113.7(5) . . ?
F12C C10C C8C 114.3(5) . . ?
F11C C10C C8C 109.5(5) . . ?
O1 P1 O2 114.27(19) . . ?
O1 P1 O3 111.62(19) . . ?
O2 P1 O3 103.57(19) . . ?
O1 P1 C1 116.97(18) . . ?
O2 P1 C1 107.50(19) . . ?
O3 P1 C1 101.36(19) . . ?
O2' P1' O3' 112.63(18) . . ?
O2' P1' O1' 113.20(18) . . ?
O3' P1' O1' 102.8(2) . . ?
O2' P1' C1' 117.01(19) . . ?
O3' P1' C1' 100.69(19) . . ?
O1' P1' C1' 108.96(19) . . ?
P1 O1 Zn1B 174.1(2) . . ?
C16 O2 P1 125.1(3) . . ?
C18 O3 P1 119.3(4) . . ?
C10 O4 N1 111.7(3) . . ?
O4 N1 C1 108.5(3) . . ?
O4 N1 C6 104.2(3) . . ?
C1 N1 C6 115.7(3) . . ?
C15 N2 C12 117.4(3) . . ?
C15 N2 Zn1B 115.2(2) . . ?
C12 N2 Zn1B 126.7(3) . . ?
C13 N3 C14 117.0(3) . . ?
C13 N3 Zn1A 119.4(2) . . ?
C14 N3 Zn1A 123.0(3) . . ?
N1 C1 C2 112.9(3) . . ?
N1 C1 P1 112.2(3) . . ?
C2 C1 P1 114.0(3) . . ?
N1 C1 H1A 105.7 . . ?
C2 C1 H1A 105.6 . . ?
P1 C1 H1A 105.6 . . ?
C3 C2 C5 108.3(5) . . ?
C3 C2 C4 106.0(5) . . ?
C5 C2 C4 109.1(5) . . ?
C3 C2 C1 110.7(4) . . ?
C5 C2 C1 113.6(4) . . ?
C4 C2 C1 108.9(4) . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.6 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.4 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C6 C7 109.5(4) . . ?
C8 C6 N1 107.6(3) . . ?
C7 C6 N1 113.8(4) . . ?
C8 C6 C9 107.6(4) . . ?
C7 C6 C9 109.6(4) . . ?
N1 C6 C9 108.4(4) . . ?
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 109.4 . . ?
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 . . ?
C6 C9 H9A 109.4 . . ?
C6 C9 H9B 109.6 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O4 C10 C12 102.2(3) . . ?
O4 C10 C11 115.1(3) . . ?
C12 C10 C11 112.6(3) . . ?
O4 C10 H10A 108.9 . . ?
C12 C10 H10A 108.9 . . ?
C11 C10 H10A 108.9 . . ?
C10 C11 H11A 109.4 . . ?
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 . . ?
N2 C12 C13 120.3(3) . . ?
N2 C12 C10 120.1(3) . . ?
C13 C12 C10 119.6(3) . . ?
N3 C13 C12 122.1(3) . . ?
N3 C13 H13A 119.0 . . ?
C12 C13 H13A 118.9 . . ?
N3 C14 C15 121.4(4) . . ?
N3 C14 H14A 119.3 . . ?
C15 C14 H14A 119.3 . . ?
N2 C15 C14 121.7(4) . . ?
N2 C15 H15A 119.1 . . ?
C14 C15 H15A 119.2 . . ?
O2 C16 C17 109.5(5) . . ?
O2 C16 H16A 109.8 . . ?
C17 C16 H16A 109.9 . . ?
O2 C16 H16B 109.7 . . ?
C17 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.4 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 O3 110.9(6) . . ?
C19 C18 H18A 109.5 . . ?
O3 C18 H18A 109.6 . . ?
C19 C18 H18B 109.4 . . ?
O3 C18 H18B 109.3 . . ?
H18A C18 H18B 108.1 . . ?
C18 C19 H19A 109.6 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18' O1' P1' 126.5(3) . . ?
P1' O2' Zn1C 168.5(2) . . ?
C16' O3' P1' 121.9(4) . . ?
C10' O4' N1' 112.4(3) . . ?
O4' N1' C1' 108.1(3) . . ?
O4' N1' C6' 104.8(3) . . ?
C1' N1' C6' 116.9(3) . . ?
C13' N2' C15' 116.9(4) . . ?
C13' N2' Zn1A 121.6(3) . . ?
C15' N2' Zn1A 121.4(3) . . ?
C12' N3' C14' 116.6(3) . . ?
C12' N3' Zn1C 128.9(3) . . ?
C14' N3' Zn1C 112.7(3) . . ?
N1' C1' C2' 112.0(4) . . ?
N1' C1' P1' 112.4(3) . . ?
C2' C1' P1' 114.7(3) . . ?
N1' C1' H1'A 105.6 . . ?
C2' C1' H1'A 105.6 . . ?
P1' C1' H1'A 105.6 . . ?
C3' C2' C4' 107.2(5) . . ?
C3' C2' C5' 107.3(4) . . ?
C4' C2' C5' 108.8(4) . . ?
C3' C2' C1' 108.8(4) . . ?
C4' C2' C1' 113.7(4) . . ?
C5' C2' C1' 110.8(4) . . ?
C2' C3' H3'A 109.5 . . ?
C2' C3' H3'B 109.4 . . ?
H3'A C3' H3'B 109.5 . . ?
C2' C3' H3'C 109.5 . . ?
H3'A C3' H3'C 109.5 . . ?
H3'B C3' H3'C 109.5 . . ?
C2' C4' H4'A 109.4 . . ?
C2' C4' H4'B 109.5 . . ?
H4'A C4' H4'B 109.5 . . ?
C2' C4' H4'C 109.5 . . ?
H4'A C4' H4'C 109.5 . . ?
H4'B C4' H4'C 109.5 . . ?
C2' C5' H5'A 109.5 . . ?
C2' C5' H5'B 109.5 . . ?
H5'A C5' H5'B 109.5 . . ?
C2' C5' H5'C 109.5 . . ?
H5'A C5' H5'C 109.5 . . ?
H5'B C5' H5'C 109.5 . . ?
N1' C6' C9' 114.4(4) . . ?
N1' C6' C7' 108.8(4) . . ?
C9' C6' C7' 109.2(4) . . ?
N1' C6' C8' 107.2(4) . . ?
C9' C6' C8' 109.4(4) . . ?
C7' C6' C8' 107.7(4) . . ?
C6' C7' H7'A 109.5 . . ?
C6' C7' H7'B 109.5 . . ?
H7'A C7' H7'B 109.5 . . ?
C6' C7' H7'C 109.5 . . ?
H7'A C7' H7'C 109.5 . . ?
H7'B C7' H7'C 109.5 . . ?
C6' C8' H8'A 109.5 . . ?
C6' C8' H8'B 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
C6' C8' H8'C 109.4 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
C6' C9' H9'A 109.4 . . ?
C6' C9' H9'B 109.5 . . ?
H9'A C9' H9'B 109.5 . . ?
C6' C9' H9'C 109.4 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
O4' C10' C12' 101.9(3) . . ?
O4' C10' C11' 114.7(3) . . ?
C12' C10' C11' 112.4(3) . . ?
O4' C10' H10B 109.2 . . ?
C12' C10' H10B 109.2 . . ?
C11' C10' H10B 109.2 . . ?
C10' C11' H11D 109.5 . . ?
C10' C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
C10' C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
N3' C12' C13' 120.5(3) . . ?
N3' C12' C10' 119.2(3) . . ?
C13' C12' C10' 120.3(3) . . ?
N2' C13' C12' 122.3(4) . . ?
N2' C13' H13B 118.8 . . ?
C12' C13' H13B 118.9 . . ?
N3' C14' C15' 122.6(4) . . ?
N3' C14' H14B 118.7 . . ?
C15' C14' H14B 118.7 . . ?
N2' C15' C14' 120.9(4) . . ?
N2' C15' H15B 119.5 . . ?
C14' C15' H15B 119.6 . . ?
O3' C16' C17' 110.4(7) . . ?
O3' C16' H16C 109.5 . . ?
C17' C16' H16C 109.5 . . ?
O3' C16' H16D 109.6 . . ?
C17' C16' H16D 109.6 . . ?
H16C C16' H16D 108.1 . . ?
C16' C17' H17D 109.5 . . ?
C16' C17' H17E 109.4 . . ?
H17D C17' H17E 109.5 . . ?
C16' C17' H17F 109.6 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
O1' C18' C19' 109.0(6) . . ?
O1' C18' H18C 110.0 . . ?
C19' C18' H18C 109.9 . . ?
O1' C18' H18D 109.8 . . ?
C19' C18' H18D 109.9 . . ?
H18C C18' H18D 108.3 . . ?
C18' C19' H19D 109.5 . . ?
C18' C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C18' C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 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
O4A Zn1A O1A C6A -150.2(3) . . . . ?
O3A Zn1A O1A C6A 24.5(3) . . . . ?
O2A Zn1A O1A C6A -63.9(3) . . . . ?
N2' Zn1A O1A C6A 48.0(8) . . . . ?
N3 Zn1A O1A C6A 125.0(3) . . . . ?
O4A Zn1A O2A C3A 23.2(4) . . . . ?
O3A Zn1A O2A C3A -162.1(4) . . . . ?
O1A Zn1A O2A C3A -76.1(4) . . . . ?
N2' Zn1A O2A C3A 115.0(4) . . . . ?
N3 Zn1A O2A C3A -23.2(9) . . . . ?
O4A Zn1A O3A C8A 104.0(10) . . . . ?
O1A Zn1A O3A C8A -31.1(3) . . . . ?
O2A Zn1A O3A C8A 57.4(3) . . . . ?
N2' Zn1A O3A C8A 153.6(4) . . . . ?
N3 Zn1A O3A C8A -115.3(3) . . . . ?
O3A Zn1A O4A C1A -62.9(11) . . . . ?
O1A Zn1A O4A C1A 71.6(4) . . . . ?
O2A Zn1A O4A C1A -16.2(4) . . . . ?
N2' Zn1A O4A C1A -112.1(4) . . . . ?
N3 Zn1A O4A C1A 155.8(4) . . . . ?
Zn1A O4A C1A C2A 6.4(8) . . . . ?
Zn1A O4A C1A C4A -171.4(3) . . . . ?
O4A C1A C2A C3A 5.2(10) . . . . ?
C4A C1A C2A C3A -177.2(6) . . . . ?
Zn1A O2A C3A C2A -21.8(8) . . . . ?
Zn1A O2A C3A C5A 159.0(6) . . . . ?
C1A C2A C3A O2A 3.9(10) . . . . ?
C1A C2A C3A C5A -176.9(7) . . . . ?
O4A C1A C4A F6A -174.8(6) . . . . ?
C2A C1A C4A F6A 7.2(9) . . . . ?
O4A C1A C4A F4A 55.2(8) . . . . ?
C2A C1A C4A F4A -122.8(6) . . . . ?
O4A C1A C4A F5A -59.2(6) . . . . ?
C2A C1A C4A F5A 122.8(6) . . . . ?
O2A C3A C5A F8A 122.5(9) . . . . ?
C2A C3A C5A F8A -56.8(12) . . . . ?
O2A C3A C5A F7A 12.0(14) . . . . ?
C2A C3A C5A F7A -167.3(11) . . . . ?
O2A C3A C5A F9A -133.8(11) . . . . ?
C2A C3A C5A F9A 46.9(14) . . . . ?
Zn1A O1A C6A C7A -11.1(7) . . . . ?
Zn1A O1A C6A C9A 170.6(3) . . . . ?
C8A C7A C6A O1A -7.5(8) . . . . ?
C8A C7A C6A C9A 170.7(5) . . . . ?
F1A C9A C6A O1A -155.2(8) . . . . ?
F3A C9A C6A O1A -31.4(10) . . . . ?
F2A C9A C6A O1A 89.1(7) . . . . ?
F1A C9A C6A C7A 26.4(10) . . . . ?
F3A C9A C6A C7A 150.2(8) . . . . ?
F2A C9A C6A C7A -89.3(8) . . . . ?
Zn1A O3A C8A C7A 26.1(7) . . . . ?
Zn1A O3A C8A C10A -152.5(4) . . . . ?
C6A C7A C8A O3A -0.9(8) . . . . ?
C6A C7A C8A C10A 177.6(5) . . . . ?
O3A C8A C10A F10A 68.6(7) . . . . ?
C7A C8A C10A F10A -110.1(7) . . . . ?
O3A C8A C10A F12A -47.3(8) . . . . ?
C7A C8A C10A F12A 134.0(7) . . . . ?
O3A C8A C10A F11A -177.1(6) . . . . ?
C7A C8A C10A F11A 4.2(8) . . . . ?
O1 Zn1B O1B C1B -97.8(3) . . . . ?
O2B Zn1B O1B C1B -4.0(3) . . . . ?
O4B Zn1B O1B C1B 106.6(10) . . . . ?
O3B Zn1B O1B C1B 83.6(3) . . . . ?
N2 Zn1B O1B C1B 174.0(3) . . . . ?
O1 Zn1B O2B C3B 104.6(4) . . . . ?
O1B Zn1B O2B C3B 6.0(4) . . . . ?
O4B Zn1B O2B C3B -167.6(4) . . . . ?
O3B Zn1B O2B C3B -82.9(4) . . . . ?
N2 Zn1B O2B C3B -17.0(16) . . . . ?
O1 Zn1B O3B C8B 36.7(11) . . . . ?
O1B Zn1B O3B C8B -153.6(4) . . . . ?
O2B Zn1B O3B C8B -65.4(4) . . . . ?
O4B Zn1B O3B C8B 29.1(3) . . . . ?
N2 Zn1B O3B C8B 119.3(4) . . . . ?
O1 Zn1B O4B C6B 154.6(4) . . . . ?
O1B Zn1B O4B C6B -49.5(11) . . . . ?
O2B Zn1B O4B C6B 60.8(4) . . . . ?
O3B Zn1B O4B C6B -26.4(4) . . . . ?
N2 Zn1B O4B C6B -116.7(4) . . . . ?
Zn1B O1B C1B C2B 0.8(6) . . . . ?
Zn1B O1B C1B C5B -179.9(3) . . . . ?
O1B C1B C2B C3B 2.6(8) . . . . ?
C5B C1B C2B C3B -176.6(4) . . . . ?
Zn1B O2B C3B C2B -5.2(7) . . . . ?
Zn1B O2B C3B C4B 175.3(3) . . . . ?
C1B C2B C3B O2B -0.1(8) . . . . ?
C1B C2B C3B C4B 179.5(5) . . . . ?
O2B C3B C4B F2B -63.7(6) . . . . ?
C2B C3B C4B F2B 116.7(5) . . . . ?
O2B C3B C4B F3B 53.9(7) . . . . ?
C2B C3B C4B F3B -125.7(6) . . . . ?
O2B C3B C4B F1B 176.5(5) . . . . ?
C2B C3B C4B F1B -3.2(8) . . . . ?
O1B C1B C5B F4B 98.5(6) . . . . ?
C2B C1B C5B F4B -82.2(7) . . . . ?
O1B C1B C5B F6B -139.1(5) . . . . ?
C2B C1B C5B F6B 40.2(7) . . . . ?
O1B C1B C5B F5B -23.8(6) . . . . ?
C2B C1B C5B F5B 155.5(5) . . . . ?
Zn1B O4B C6B C7B 17.5(7) . . . . ?
Zn1B O4B C6B C9B -161.4(3) . . . . ?
O4B C6B C7B C8B 1.8(8) . . . . ?
C9B C6B C7B C8B -179.4(5) . . . . ?
Zn1B O3B C8B C7B -23.3(7) . . . . ?
Zn1B O3B C8B C10B 157.5(4) . . . . ?
C6B C7B C8B O3B 1.9(8) . . . . ?
C6B C7B C8B C10B -178.9(5) . . . . ?
O3B C8B C10B F10B 142.7(6) . . . . ?
C7B C8B C10B F10B -36.7(8) . . . . ?
O3B C8B C10B F11B 14.8(8) . . . . ?
C7B C8B C10B F11B -164.6(6) . . . . ?
O3B C8B C10B F12B -102.2(6) . . . . ?
C7B C8B C10B F12B 78.5(7) . . . . ?
O4B C6B C9B F7B -48.5(6) . . . . ?
C7B C6B C9B F7B 132.6(5) . . . . ?
O4B C6B C9B F9B -170.4(4) . . . . ?
C7B C6B C9B F9B 10.6(7) . . . . ?
O4B C6B C9B F8B 69.6(5) . . . . ?
C7B C6B C9B F8B -109.3(5) . . . . ?
O2' Zn1C O1C C8C -23(19) . . . . ?
O2C Zn1C O1C C8C -10.6(4) . . . . ?
O3C Zn1C O1C C8C 173.1(4) . . . . ?
O4C Zn1C O1C C8C 85.3(4) . . . . ?
N3' Zn1C O1C C8C -103.0(4) . . . . ?
O2' Zn1C O2C C6C -171.8(4) . . . . ?
O3C Zn1C O2C C6C 33.6(11) . . . . ?
O4C Zn1C O2C C6C -79.1(4) . . . . ?
O1C Zn1C O2C C6C 8.3(4) . . . . ?
N3' Zn1C O2C C6C 96.3(4) . . . . ?
O2' Zn1C O3C C3C 104.3(4) . . . . ?
O2C Zn1C O3C C3C -101.1(9) . . . . ?
O4C Zn1C O3C C3C 12.1(4) . . . . ?
O1C Zn1C O3C C3C -75.8(4) . . . . ?
N3' Zn1C O3C C3C -164.4(4) . . . . ?
O2' Zn1C O4C C1C -105.4(5) . . . . ?
O2C Zn1C O4C C1C 161.0(5) . . . . ?
O3C Zn1C O4C C1C -11.0(5) . . . . ?
O1C Zn1C O4C C1C 75.0(5) . . . . ?
N3' Zn1C O4C C1C 11.5(12) . . . . ?
Zn1C O4C C1C C2C 5.9(10) . . . . ?
Zn1C O4C C1C C4C -173.2(6) . . . . ?
O4C C1C C2C C3C 3.4(11) . . . . ?
C4C C1C C2C C3C -177.5(7) . . . . ?
Zn1C O3C C3C C2C -8.3(7) . . . . ?
Zn1C O3C C3C C5C 173.0(4) . . . . ?
C1C C2C C3C O3C -2.1(9) . . . . ?
C1C C2C C3C C5C 176.6(6) . . . . ?
O4C C1C C4C F3C 177.3(8) . . . . ?
C2C C1C C4C F3C -1.9(13) . . . . ?
O4C C1C C4C F2C 57.4(9) . . . . ?
C2C C1C C4C F2C -121.8(8) . . . . ?
O4C C1C C4C F1C -59.7(13) . . . . ?
C2C C1C C4C F1C 121.1(9) . . . . ?
O3C C3C C5C F5C 69.4(8) . . . . ?
C2C C3C C5C F5C -109.5(7) . . . . ?
O3C C3C C5C F6C -166.1(6) . . . . ?
C2C C3C C5C F6C 15.0(9) . . . . ?
O3C C3C C5C F4C -47.6(7) . . . . ?
C2C C3C C5C F4C 133.5(6) . . . . ?
Zn1C O2C C6C C7C -3.0(8) . . . . ?
Zn1C O2C C6C C9C 178.8(4) . . . . ?
O2C C6C C7C C8C -4.5(9) . . . . ?
C9C C6C C7C C8C 173.6(5) . . . . ?
Zn1C O1C C8C C7C 8.0(7) . . . . ?
Zn1C O1C C8C C10C -173.8(4) . . . . ?
C6C C7C C8C O1C 1.4(9) . . . . ?
C6C C7C C8C C10C -176.8(5) . . . . ?
O2C C6C C9C F9C 177.5(6) . . . . ?
C7C C6C C9C F9C -0.9(9) . . . . ?
O2C C6C C9C F8C 54.2(7) . . . . ?
C7C C6C C9C F8C -124.2(6) . . . . ?
O2C C6C C9C F7C -60.8(7) . . . . ?
C7C C6C C9C F7C 120.8(6) . . . . ?
O1C C8C C10C F10C 38.5(8) . . . . ?
C7C C8C C10C F10C -143.1(6) . . . . ?
O1C C8C C10C F12C 165.4(6) . . . . ?
C7C C8C C10C F12C -16.2(8) . . . . ?
O1C C8C C10C F11C -78.6(6) . . . . ?
C7C C8C C10C F11C 99.8(6) . . . . ?
O2 P1 O1 Zn1B 37(2) . . . . ?
O3 P1 O1 Zn1B -80(2) . . . . ?
C1 P1 O1 Zn1B 163.5(19) . . . . ?
O1B Zn1B O1 P1 -177(2) . . . . ?
O2B Zn1B O1 P1 94(2) . . . . ?
O4B Zn1B O1 P1 0(2) . . . . ?
O3B Zn1B O1 P1 -7(3) . . . . ?
N2 Zn1B O1 P1 -90(2) . . . . ?
O1 P1 O2 C16 4.0(4) . . . . ?
O3 P1 O2 C16 125.7(4) . . . . ?
C1 P1 O2 C16 -127.6(4) . . . . ?
O1 P1 O3 C18 49.9(5) . . . . ?
O2 P1 O3 C18 -73.5(5) . . . . ?
C1 P1 O3 C18 175.2(5) . . . . ?
C10 O4 N1 C1 99.2(3) . . . . ?
C10 O4 N1 C6 -137.0(3) . . . . ?
O1 Zn1B N2 C15 134.9(3) . . . . ?
O1B Zn1B N2 C15 -126.3(3) . . . . ?
O2B Zn1B N2 C15 -103.3(14) . . . . ?
O4B Zn1B N2 C15 47.3(3) . . . . ?
O3B Zn1B N2 C15 -37.5(3) . . . . ?
O1 Zn1B N2 C12 -35.2(3) . . . . ?
O1B Zn1B N2 C12 63.6(3) . . . . ?
O2B Zn1B N2 C12 86.7(14) . . . . ?
O4B Zn1B N2 C12 -122.7(3) . . . . ?
O3B Zn1B N2 C12 152.5(3) . . . . ?
O4A Zn1A N3 C13 -33.5(3) . . . . ?
O3A Zn1A N3 C13 151.1(3) . . . . ?
O1A Zn1A N3 C13 66.1(3) . . . . ?
O2A Zn1A N3 C13 12.9(8) . . . . ?
N2' Zn1A N3 C13 -125.5(3) . . . . ?
O4A Zn1A N3 C14 155.1(3) . . . . ?
O3A Zn1A N3 C14 -20.2(3) . . . . ?
O1A Zn1A N3 C14 -105.3(3) . . . . ?
O2A Zn1A N3 C14 -158.4(6) . . . . ?
N2' Zn1A N3 C14 63.1(3) . . . . ?
O4 N1 C1 C2 -122.9(3) . . . . ?
C6 N1 C1 C2 120.4(4) . . . . ?
O4 N1 C1 P1 7.5(4) . . . . ?
C6 N1 C1 P1 -109.2(3) . . . . ?
O1 P1 C1 N1 -65.1(3) . . . . ?
O2 P1 C1 N1 65.0(3) . . . . ?
O3 P1 C1 N1 173.3(3) . . . . ?
O1 P1 C1 C2 64.8(3) . . . . ?
O2 P1 C1 C2 -165.2(3) . . . . ?
O3 P1 C1 C2 -56.8(3) . . . . ?
N1 C1 C2 C3 -35.2(6) . . . . ?
P1 C1 C2 C3 -164.7(5) . . . . ?
N1 C1 C2 C5 86.9(5) . . . . ?
P1 C1 C2 C5 -42.6(5) . . . . ?
N1 C1 C2 C4 -151.3(4) . . . . ?
P1 C1 C2 C4 79.2(4) . . . . ?
O4 N1 C6 C8 62.1(4) . . . . ?
C1 N1 C6 C8 -178.9(4) . . . . ?
O4 N1 C6 C7 -59.4(4) . . . . ?
C1 N1 C6 C7 59.6(5) . . . . ?
O4 N1 C6 C9 178.3(4) . . . . ?
C1 N1 C6 C9 -62.7(5) . . . . ?
N1 O4 C10 C12 180.0(3) . . . . ?
N1 O4 C10 C11 57.7(4) . . . . ?
C15 N2 C12 C13 -3.0(5) . . . . ?
Zn1B N2 C12 C13 166.9(3) . . . . ?
C15 N2 C12 C10 178.1(3) . . . . ?
Zn1B N2 C12 C10 -12.0(5) . . . . ?
O4 C10 C12 N2 107.2(4) . . . . ?
C11 C10 C12 N2 -128.9(4) . . . . ?
O4 C10 C12 C13 -71.7(4) . . . . ?
C11 C10 C12 C13 52.2(5) . . . . ?
C14 N3 C13 C12 -0.5(6) . . . . ?
Zn1A N3 C13 C12 -172.4(3) . . . . ?
N2 C12 C13 N3 2.4(6) . . . . ?
C10 C12 C13 N3 -178.7(3) . . . . ?
C13 N3 C14 C15 -0.7(6) . . . . ?
Zn1A N3 C14 C15 170.9(3) . . . . ?
C12 N2 C15 C14 1.8(6) . . . . ?
Zn1B N2 C15 C14 -169.2(3) . . . . ?
N3 C14 C15 N2 0.0(6) . . . . ?
P1 O2 C16 C17 -121.5(5) . . . . ?
P1 O3 C18 C19 -156.3(6) . . . . ?
O2' P1' O1' C18' 13.5(5) . . . . ?
O3' P1' O1' C18' 135.2(4) . . . . ?
C1' P1' O1' C18' -118.6(4) . . . . ?
O3' P1' O2' Zn1C -107.8(10) . . . . ?
O1' P1' O2' Zn1C 8.2(10) . . . . ?
C1' P1' O2' Zn1C 136.2(9) . . . . ?
O2C Zn1C O2' P1' -160.2(10) . . . . ?
O3C Zn1C O2' P1' 16.1(10) . . . . ?
O4C Zn1C O2' P1' 104.0(10) . . . . ?
O1C Zn1C O2' P1' -148(18) . . . . ?
N3' Zn1C O2' P1' -67.8(10) . . . . ?
O2' P1' O3' C16' 49.0(6) . . . . ?
O1' P1' O3' C16' -73.1(6) . . . . ?
C1' P1' O3' C16' 174.4(6) . . . . ?
C10' O4' N1' C1' 96.3(4) . . . . ?
C10' O4' N1' C6' -138.4(3) . . . . ?
O4A Zn1A N2' C13' -44.4(3) . . . . ?
O3A Zn1A N2' C13' 141.2(3) . . . . ?
O1A Zn1A N2' C13' 117.6(6) . . . . ?
O2A Zn1A N2' C13' -131.3(3) . . . . ?
N3 Zn1A N2' C13' 41.4(3) . . . . ?
O4A Zn1A N2' C15' 139.7(3) . . . . ?
O3A Zn1A N2' C15' -34.7(3) . . . . ?
O1A Zn1A N2' C15' -58.2(7) . . . . ?
O2A Zn1A N2' C15' 52.9(3) . . . . ?
N3 Zn1A N2' C15' -134.5(3) . . . . ?
O2' Zn1C N3' C12' -24.6(3) . . . . ?
O2C Zn1C N3' C12' 68.8(3) . . . . ?
O3C Zn1C N3' C12' -118.9(3) . . . . ?
O4C Zn1C N3' C12' -141.5(8) . . . . ?
O1C Zn1C N3' C12' 155.0(3) . . . . ?
O2' Zn1C N3' C14' 139.3(3) . . . . ?
O2C Zn1C N3' C14' -127.3(3) . . . . ?
O3C Zn1C N3' C14' 45.0(3) . . . . ?
O4C Zn1C N3' C14' 22.4(10) . . . . ?
O1C Zn1C N3' C14' -41.1(3) . . . . ?
O4' N1' C1' C2' -118.6(3) . . . . ?
C6' N1' C1' C2' 123.6(4) . . . . ?
O4' N1' C1' P1' 12.3(4) . . . . ?
C6' N1' C1' P1' -105.5(3) . . . . ?
O2' P1' C1' N1' -70.9(3) . . . . ?
O3' P1' C1' N1' 166.7(3) . . . . ?
O1' P1' C1' N1' 59.1(3) . . . . ?
O2' P1' C1' C2' 58.6(4) . . . . ?
O3' P1' C1' C2' -63.8(3) . . . . ?
O1' P1' C1' C2' -171.4(3) . . . . ?
N1' C1' C2' C3' -50.1(5) . . . . ?
P1' C1' C2' C3' -179.8(4) . . . . ?
N1' C1' C2' C4' 69.2(5) . . . . ?
P1' C1' C2' C4' -60.5(5) . . . . ?
N1' C1' C2' C5' -167.9(4) . . . . ?
P1' C1' C2' C5' 62.4(5) . . . . ?
O4' N1' C6' C9' -58.3(5) . . . . ?
C1' N1' C6' C9' 61.3(5) . . . . ?
O4' N1' C6' C7' 179.3(4) . . . . ?
C1' N1' C6' C7' -61.0(5) . . . . ?
O4' N1' C6' C8' 63.1(4) . . . . ?
C1' N1' C6' C8' -177.2(4) . . . . ?
N1' O4' C10' C12' 178.1(3) . . . . ?
N1' O4' C10' C11' 56.3(4) . . . . ?
C14' N3' C12' C13' -4.5(6) . . . . ?
Zn1C N3' C12' C13' 158.9(3) . . . . ?
C14' N3' C12' C10' 177.2(4) . . . . ?
Zn1C N3' C12' C10' -19.5(5) . . . . ?
O4' C10' C12' N3' 107.9(4) . . . . ?
C11' C10' C12' N3' -128.8(4) . . . . ?
O4' C10' C12' C13' -70.4(4) . . . . ?
C11' C10' C12' C13' 52.9(5) . . . . ?
C15' N2' C13' C12' 2.6(6) . . . . ?
Zn1A N2' C13' C12' -173.5(3) . . . . ?
N3' C12' C13' N2' 1.4(6) . . . . ?
C10' C12' C13' N2' 179.6(4) . . . . ?
C12' N3' C14' C15' 3.9(6) . . . . ?
Zn1C N3' C14' C15' -162.1(4) . . . . ?
C13' N2' C15' C14' -3.2(6) . . . . ?
Zn1A N2' C15' C14' 172.9(3) . . . . ?
N3' C14' C15' N2' -0.1(7) . . . . ?
P1' O3' C16' C17' -158.0(6) . . . . ?
P1' O1' C18' C19' -160.6(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.279
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.088
