# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
_publ_author_address
'Lilit Aboshyan Sorgho'
; Department of Inorganic, Analytical
and Applied Chemistry
University of Geneva
30, quai E. Ansermet
CH - 1211 Geneva 4
Switzerland
;
'Martine Cantuel'
; Department of Inorganic, Analytical
and Applied Chemistry
University of Geneva
30, quai E. Ansermet
CH - 1211 Geneva 4
Switzerland
;
'Gerald Bernardinelli'
; Laboratoiry of X-ray Crystallography
University of Geneva
24, quai E. Ansermet
CH - 1211 Geneva 4
Switzerland
;
'Claude Piguet'
; Department of Inorganic, Analytical
and Applied Chemistry
University of Geneva
30, quai E. Ansermet
CH - 1211 Geneva 4
Switzerland
;

_publ_contact_author             
;
Prof. Claude Piguet
Department of Inorganic, Analytical
and Applied Chemistry
University of Geneva
30, quai E. Ansermet
CH - 1211 Geneva 4
Switzerland
;

_publ_contact_author_email       Claude.Piguet@unige.ch
_publ_contact_author_phone       '41 22 379 60 34'

data_LILIT
_database_code_depnum_ccdc_archive 'CCDC 865559'
#TrackingRef 'lilit.cif'

#--[(Zn2(L6)Cl](CF3SO3)3.2H2O.4CH3CN---------------------------------

_audit_creation_date             2007-04-30
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2012-02-03
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1

_chemical_formula_moiety         
;
C52 H47 Cl F3 N11 O5 S Zn2 , 2(C2 F6 O6 S2) , 4(C2 H3 N) '
;
_chemical_formula_sum            'C62 H59 Cl F9 N15 O11 S3 Zn2'
_chemical_formula_weight         1623.7

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z

_cell_length_a                   12.4234(8)
_cell_length_b                   17.5344(12)
_cell_length_c                   18.8655(13)
_cell_angle_alpha                68.137(8)
_cell_angle_beta                 71.102(7)
_cell_angle_gamma                73.688(8)
_cell_volume                     3547.8(5)
_cell_formula_units_Z            2
_exptl_crystal_density_diffrn    1.52
_exptl_crystal_F_000             1660
_exptl_crystal_density_meas      not_measured
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_cell_measurement_reflns_used    8000
_cell_measurement_theta_min      3.5
_cell_measurement_theta_max      51.2
_cell_measurement_temperature    150
_exptl_absorpt_coefficient_mu    .894
_exptl_crystal_description       prism
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .13
_exptl_crystal_size_min          .054
_exptl_crystal_colour            colorless

_diffrn_measurement_device_type  'Stoe Ipds'
_diffrn_measurement_method       \f
_diffrn_detector_area_resol_mean 6
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_absorpt_correction_T_min  .8203
_exptl_absorpt_correction_T_max  .9495
_diffrn_reflns_number            26547
_reflns_number_total             12893
_reflns_number_gt                5709
_reflns_threshold_expression     'refl observed if Fo > 2.99 \s(Fo)'
_diffrn_reflns_theta_max         25.3
_diffrn_reflns_theta_full        25.3
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measured_fraction_theta_full 1.0
_diffrn_reflns_av_R_equivalents  .095
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_standards_decay_%        0

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           .051
_refine_ls_wR_factor_ref         .046
_refine_ls_goodness_of_fit_ref   1.01(1)
_refine_ls_number_reflns         5816
_refine_ls_number_parameters     1000
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.00025(Fo^2^)]
_refine_ls_hydrogen_treatment    noref
_refine_ls_shift/su_max          .015
_refine_diff_density_max         1.151
_refine_diff_density_min         -1.015
_refine_ls_extinction_method     none
_refine_ls_abs_structure_details none

_refine_special_details          
;
Hydrogen treatment:
- Hydrogen atoms of water molecules and methyl groups were refined with
restraints on bond lengths and bond angles and blocked in the
last cylcles.
- Other coordinates of hydrogen atoms were calulated.

Disorders:
The CF3SO3 "c" is disordered and have been refined on two sites
with restraints on bond lengths and bond angles and population
parameters of 0.5
;

_computing_data_collection       'EXPOSE (Stoe & Cie, 1999)'
_computing_cell_refinement       'CELL (Stoe & Cie, 1999)'
_computing_data_reduction        'XRED (Stoe & Cie, 1999)'
_computing_structure_solution    SIR97
_computing_structure_refinement  xtal_CRYLSQ
_computing_molecular_graphics    xtal_gx3
_computing_publication_material  xtal_CIFIO

loop_
_atom_type_symbol
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
C Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .002 .002
H Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 0 0
Cl Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .132 .159
F Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .014 .01
N Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .004 .003
O Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .008 .006
S Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .11 .124
Zn Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .222 1.431

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
Zn1 .28603(8) .60852(6) .41164(5) .0360(11) 1.00000 Uani
Zn2 .15196(7) .99590(6) .23556(5) .0282(10) 1.00000 Uani
N1 .3317(6) .4833(5) .4796(4) .038(8) 1.00000 Uani
N2 .4682(5) .5767(5) .3676(4) .037(8) 1.00000 Uani
N3 .6263(6) .4780(5) .3543(4) .040(9) 1.00000 Uani
N4 .2696(5) .9892(4) .1292(4) .027(7) 1.00000 Uani
N5 .2863(5) .9857(4) .0093(4) .031(7) 1.00000 Uani
N6 .0450(5) 1.0586(4) .1538(3) .025(7) 1.00000 Uani
N7 .1282(5) .5772(5) .4943(4) .038(8) 1.00000 Uani
N8 .0389(6) .4898(5) .6042(4) .039(9) 1.00000 Uani
N9 .0244(5) 1.0190(4) .3321(4) .029(7) 1.00000 Uani
N10 -.0492(6) 1.0900(4) .4190(4) .032(7) 1.00000 Uani
N11 .1914(5) 1.1049(4) .2423(4) .032(7) 1.00000 Uani
C1 .4392(7) .4403(6) .4619(5) .044(11) 1.00000 Uani
C2 .4710(7) .3573(7) .5015(6) .050(12) 1.00000 Uani
C3 .3874(9) .3177(6) .5626(5) .049(11) 1.00000 Uani
C4 .2779(7) .3605(6) .5811(5) .043(11) 1.00000 Uani
C5 .2506(7) .4440(6) .5386(5) .039(10) 1.00000 Uani
C6 .5136(7) .4972(6) .3940(5) .039(10) 1.00000 Uani
C7 .5541(6) .6127(5) .3060(5) .033(9) 1.00000 Uani
C8 .5516(6) .6949(6) .2576(5) .038(10) 1.00000 Uani
C9 .6514(6) .7161(6) .1983(5) .037(10) 1.00000 Uani
C10 .7494(7) .6518(6) .1919(5) .044(11) 1.00000 Uani
C11 .7524(7) .5713(6) .2389(6) .047(11) 1.00000 Uani
C12 .6523(7) .5521(6) .2968(5) .040(10) 1.00000 Uani
C13 .6588(7) .8054(6) .1475(5) .049(11) 1.00000 Uani
C14 .5607(6) .8523(5) .1070(5) .034(9) 1.00000 Uani
C15 .4654(6) .8973(5) .1448(4) .035(9) 1.00000 Uani
C16 .3767(6) .9392(5) .1068(4) .029(8) 1.00000 Uani
C17 .3857(7) .9382(5) .0310(5) .032(9) 1.00000 Uani
C18 .4851(7) .8934(5) -.0079(5) .037(9) 1.00000 Uani
C19 .5695(7) .8501(6) .0322(5) .043(10) 1.00000 Uani
C20 .2193(6) 1.0147(5) .0706(4) .028(8) 1.00000 Uani
C21 .1007(6) 1.0635(5) .0773(4) .027(8) 1.00000 Uani
C22 .0484(7) 1.1074(5) .0180(4) .034(9) 1.00000 Uani
C23 -.0666(7) 1.1488(6) .0339(5) .039(10) 1.00000 Uani
C24 -.1263(6) 1.1422(5) .1123(5) .037(10) 1.00000 Uani
C25 -.0645(6) 1.0983(5) .1691(4) .029(8) 1.00000 Uani
C26 .1392(7) .5016(5) .5471(5) .033(9) 1.00000 Uani
C27 .0135(7) .6172(6) .5170(5) .035(10) 1.00000 Uani
C28 -.0433(7) .6966(6) .4833(4) .035(9) 1.00000 Uani
C29 -.1593(7) .7205(6) .5191(5) .036(10) 1.00000 Uani
C30 -.2119(7) .6634(6) .5893(5) .036(10) 1.00000 Uani
C31 -.1573(7) .5861(6) .6234(5) .041(10) 1.00000 Uani
C32 -.0410(7) .5631(6) .5858(5) .039(10) 1.00000 Uani
C33 -.2305(6) .8030(6) .4846(5) .038(9) 1.00000 Uani
C34 -.1856(6) .8813(5) .4700(4) .030(9) 1.00000 Uani
C35 -.0995(6) .9091(5) .4025(5) .032(9) 1.00000 Uani
C36 -.0612(6) .9793(5) .3921(4) .027(8) 1.00000 Uani
C37 -.1066(6) 1.0247(5) .4460(4) .028(8) 1.00000 Uani
C38 -.1945(6) .9985(5) .5137(4) .030(8) 1.00000 Uani
C39 -.2319(6) .9280(6) .5238(4) .035(9) 1.00000 Uani
C40 .0307(6) 1.0858(5) .3487(4) .027(8) 1.00000 Uani
C41 .1173(6) 1.1364(5) .2999(4) .028(8) 1.00000 Uani
C42 .1339(7) 1.2090(5) .3059(5) .037(9) 1.00000 Uani
C43 .2259(8) 1.2460(5) .2565(5) .041(10) 1.00000 Uani
C44 .3025(7) 1.2137(6) .1988(5) .044(10) 1.00000 Uani
C45 .2789(7) 1.1424(5) .1943(5) .038(10) 1.00000 Uani
C46 .7029(7) .3977(6) .3619(6) .054(11) 1.00000 Uani
C47 .2535(7) .9901(6) -.0604(5) .045(10) 1.00000 Uani
C48 -.2506(7) 1.1839(6) .1355(5) .048(10) 1.00000 Uani
C49 .0174(8) .4182(6) .6721(6) .054(12) 1.00000 Uani
C50 -.0729(7) 1.1558(5) .4561(4) .039(9) 1.00000 Uani
C51 .4061(8) 1.2505(6) .1429(6) .061(13) 1.00000 Uani
Cl1 .27270(18) .73312(13) .42568(12) .045(3) 1.00000 Uani
O1w .2543(4) .6069(4) .3147(3) .040(6) 1.00000 Uani
O2w .2606(4) .9119(3) .3044(3) .040(6) 1.00000 Uani
S1a .09290(16) .82579(13) .20193(11) .032(3) 1.00000 Uani
O1a .0964(4) .8733(4) .2493(3) .035(6) 1.00000 Uani
O2a .1304(5) .8630(4) .1185(3) .049(7) 1.00000 Uani
O3a .1326(5) .7384(4) .2310(4) .053(8) 1.00000 Uani
C1a -.0622(7) .8321(6) .2178(5) .040(10) 1.00000 Uani
F1a -.0798(5) .7898(4) .1767(3) .065(7) 1.00000 Uani
F2a -.1108(4) .7961(3) .2934(3) .049(6) 1.00000 Uani
F3a -.1155(5) .9094(4) .1950(4) .068(7) 1.00000 Uani
S1b .45828(19) .43450(16) .23425(14) .050(3) 1.00000 Uani
O1b .4359(6) .5181(5) .2371(4) .071(9) 1.00000 Uani
O2b .3715(5) .4164(5) .2118(4) .073(9) 1.00000 Uani
O3b .5000(7) .3722(5) .2993(5) .093(11) 1.00000 Uani
C1b .5800(10) .4387(9) .1490(9) .082(17) 1.00000 Uani
F1b .5562(7) .4985(6) .0853(5) .126(11) 1.00000 Uani
F2b .6132(6) .3706(5) .1304(5) .137(12) 1.00000 Uani
F3b .6713(6) .4508(6) .1629(5) .130(13) 1.00000 Uani
S1c .5364(4) .9635(4) .2999(3) .044(6) .50000 Uani
O1c .610(3) .8850(15) .3055(15) .09(3) .50000 Uani
O2c .4215(19) .9550(15) .3393(15) .06(3) .50000 Uani
O3c .552(2) 1.0169(15) .2183(12) .04(2) .50000 Uani
C1c .5771(11) 1.0200(9) .3472(8) .04(3) .50000 Uani
F1c .5611(16) .9808(13) .4244(11) .08(3) .50000 Uani
F2c .6875(18) 1.0262(13) .3182(11) .064(19) .50000 Uani
F3c .5130(11) 1.0966(8) .3358(8) .062(17) .50000 Uani
S1c' .4924(4) 1.0272(4) .2916(3) .045(6) .50000 Uani
O1c' .4698(13) 1.1065(10) .3072(9) .07(2) .50000 Uani
O2c' .3988(18) .9827(14) .3366(11) .04(3) .50000 Uani
O3c' .527(3) 1.0405(15) .2077(13) .05(3) .50000 Uani
C1c' .6106(12) .9659(9) .3317(8) .07(4) .50000 Uani
F1c' .5814(19) .9534(13) .4089(11) .09(3) .50000 Uani
F2c' .6370(15) .8926(11) .3210(11) .073(19) .50000 Uani
F3c' .7045(17) 1.0047(15) .2977(13) .10(3) .50000 Uani
N1m .2165(8) .7952(6) .6898(6) .074(13) 1.00000 Uani
C1m .2993(11) .8095(7) .6422(7) .071(15) 1.00000 Uani
C2m .4083(13) .8254(8) .5829(9) .13(3) 1.00000 Uani
N1n .0170(12) .4417(12) .2207(13) .16(3) 1.00000 Uani
C1n .0892(19) .4478(15) .1726(17) .17(5) 1.00000 Uani
C2n .1891(19) .4531(10) .1025(14) .17(4) 1.00000 Uani
N1o -.1457(9) .7320(7) -.0503(7) .101(15) 1.00000 Uani
C1o -.0536(11) .7069(7) -.0789(8) .080(16) 1.00000 Uani
C2o .0662(12) .6721(9) -.1140(9) .12(3) 1.00000 Uani
N1p .201(3) .6472(14) .0709(16) .22(4) 1.00000 Uani
C1p .276(3) .6679(12) .0765(11) .14(4) 1.00000 Uani
C2p .3670(16) .6932(12) .0838(12) .16(3) 1.00000 Uani
H2 .54973 .32728 .48697 .05000 1.00000 Uiso
H3 .40836 .25917 .59288 .05000 1.00000 Uiso
H4 .21869 .33117 .62448 .05000 1.00000 Uiso
H8 .48203 .73746 .26341 .05000 1.00000 Uiso
H10 .81916 .66626 .15035 .05000 1.00000 Uiso
H11 .82273 .52824 .23253 .05000 1.00000 Uiso
H131 .65868 .83712 .18131 .05000 1.00000 Uiso
H132 .73123 .80547 .10708 .05000 1.00000 Uiso
H15 .45758 .90022 .19723 .05000 1.00000 Uiso
H18 .49298 .89283 -.06176 .05000 1.00000 Uiso
H19 .63811 .81641 .00692 .05000 1.00000 Uiso
H22 .08825 1.11203 -.03687 .05000 1.00000 Uiso
H23 -.10635 1.17990 -.00843 .05000 1.00000 Uiso
H25 -.10425 1.09605 .22357 .05000 1.00000 Uiso
H28 -.00222 .73425 .43553 .05000 1.00000 Uiso
H30 -.29406 .68182 .61381 .05000 1.00000 Uiso
H31 -.19406 .54795 .67342 .05000 1.00000 Uiso
H331 -.23465 .80412 .43236 .05000 1.00000 Uiso
H332 -.30790 .80747 .51859 .05000 1.00000 Uiso
H35 -.06606 .87761 .36428 .05000 1.00000 Uiso
H38 -.22686 1.02833 .55234 .05000 1.00000 Uiso
H39 -.29427 .90911 .57001 .05000 1.00000 Uiso
H42 .08034 1.23285 .34707 .05000 1.00000 Uiso
H43 .23777 1.29716 .26160 .05000 1.00000 Uiso
H45 .32987 1.12038 .15152 .05000 1.00000 Uiso
H461 .71682 .37457 .41448 .05000 1.00000 Uiso
H462 .66688 .35973 .35346 .05000 1.00000 Uiso
H463 .77521 .40480 .32255 .05000 1.00000 Uiso
H471 .17310 .98372 -.04556 .05000 1.00000 Uiso
H472 .26313 1.04343 -.10018 .05000 1.00000 Uiso
H473 .30214 .94575 -.08066 .05000 1.00000 Uiso
H481 -.27168 1.22876 .09029 .05000 1.00000 Uiso
H482 -.30097 1.14239 .15439 .05000 1.00000 Uiso
H483 -.26024 1.20647 .17736 .05000 1.00000 Uiso
H491 .01315 .37237 .65531 .05000 1.00000 Uiso
H492 .08114 .40006 .69848 .05000 1.00000 Uiso
H493 -.05440 .43214 .70804 .05000 1.00000 Uiso
H501 -.00328 1.15617 .46936 .05000 1.00000 Uiso
H502 -.09660 1.21026 .41951 .05000 1.00000 Uiso
H503 -.13470 1.14468 .50361 .05000 1.00000 Uiso
H511 .40682 1.30209 .15100 .05000 1.00000 Uiso
H512 .47821 1.20943 .15329 .05000 1.00000 Uiso
H513 .40424 1.26151 .08914 .05000 1.00000 Uiso
H11w .31524 .58555 .27649 .05000 1.00000 Uiso
H12w .21297 .66133 .28807 .05000 1.00000 Uiso
H21w .25438 .85436 .33717 .05000 1.00000 Uiso
H22w .32500 .92708 .31133 .05000 1.00000 Uiso
H21m .42419 .87676 .57895 .15000 1.00000 Uiso
H22m .39905 .82868 .53200 .15000 1.00000 Uiso
H23m .47029 .77915 .59698 .15000 1.00000 Uiso
H21n .16144 .47715 .05436 .15000 1.00000 Uiso
H22n .23770 .48942 .10130 .15000 1.00000 Uiso
H23n .23539 .39812 .10389 .15000 1.00000 Uiso
H21o .11998 .68396 -.09275 .15000 1.00000 Uiso
H22o .07370 .61100 -.09936 .15000 1.00000 Uiso
H23o .08399 .69617 -.17158 .15000 1.00000 Uiso
H21p .42424 .70453 .03347 .15000 1.00000 Uiso
H22p .33694 .74493 .09884 .15000 1.00000 Uiso
H23p .40139 .65036 .12390 .15000 1.00000 Uiso

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Zn1 .0307(6) .0449(7) .0373(6) -.0075(5) -.0015(5) -.0233(6)
Zn2 .0249(5) .0416(7) .0237(5) -.0076(5) .0009(4) -.0212(5)
N1 .039(4) .047(5) .038(4) -.007(4) -.007(4) -.028(4)
N2 .024(4) .044(5) .048(4) .001(4) -.008(4) -.027(4)
N3 .028(4) .053(5) .047(5) -.007(4) -.006(4) -.028(5)
N4 .021(4) .039(4) .029(4) -.017(3) .008(3) -.021(4)
N5 .031(4) .048(5) .022(4) -.019(4) .007(3) -.023(4)
N6 .023(4) .031(4) .025(4) -.006(3) -.004(3) -.015(3)
N7 .032(4) .044(5) .039(4) -.006(4) -.000(4) -.023(4)
N8 .051(5) .034(5) .037(4) -.020(4) -.002(4) -.013(4)
N9 .031(4) .032(4) .029(4) -.001(4) -.007(3) -.020(4)
N10 .039(4) .033(4) .026(4) -.002(4) -.009(3) -.015(4)
N11 .024(4) .048(5) .032(4) -.011(4) .000(3) -.023(4)
C1 .039(6) .053(7) .054(6) -.001(5) -.016(5) -.034(6)
C2 .037(6) .063(7) .059(6) -.000(6) -.012(5) -.034(6)
C3 .058(7) .056(7) .043(6) -.011(6) -.020(5) -.018(5)
C4 .044(6) .052(7) .044(5) -.015(5) -.008(5) -.026(5)
C5 .039(5) .048(6) .040(5) -.005(5) -.012(5) -.026(5)
C6 .030(5) .050(6) .049(5) -.006(5) -.006(5) -.032(5)
C7 .021(5) .038(6) .048(5) -.002(4) -.008(4) -.026(5)
C8 .017(4) .046(6) .061(6) .006(5) -.007(4) -.038(5)
C9 .023(5) .044(6) .054(5) -.002(5) -.004(4) -.032(5)
C10 .025(5) .053(7) .062(6) -.010(5) -.004(5) -.029(6)
C11 .034(5) .049(7) .065(6) -.007(5) -.004(5) -.031(6)
C12 .030(5) .048(6) .052(6) -.009(5) -.002(5) -.034(5)
C13 .024(5) .063(7) .070(6) -.016(5) .016(5) -.050(6)
C14 .016(4) .045(6) .043(5) -.007(4) .001(4) -.023(5)
C15 .029(5) .053(6) .029(5) -.014(5) .004(4) -.025(5)
C16 .022(4) .043(5) .030(4) -.014(4) .004(4) -.024(4)
C17 .028(5) .037(5) .037(5) -.019(4) .007(4) -.022(5)
C18 .035(5) .047(6) .033(5) -.022(5) .013(4) -.026(5)
C19 .024(5) .054(6) .056(6) -.007(5) .010(5) -.039(5)
C20 .030(5) .035(5) .022(4) -.013(4) .004(4) -.014(4)
C21 .028(4) .035(5) .026(4) -.012(4) -.002(4) -.018(4)
C22 .042(5) .039(5) .021(4) -.017(5) .004(4) -.012(4)
C23 .043(5) .053(6) .031(5) -.009(5) -.013(4) -.020(5)
C24 .028(5) .048(6) .045(5) -.021(5) .001(4) -.025(5)
C25 .028(5) .036(5) .028(4) -.007(4) -.006(4) -.015(4)
C26 .039(5) .035(6) .031(5) -.012(5) -.003(4) -.016(5)
C27 .037(5) .040(6) .036(5) -.015(5) .002(4) -.024(5)
C28 .031(5) .050(6) .026(5) -.019(5) .005(4) -.017(5)
C29 .033(5) .054(6) .031(5) -.021(5) .002(4) -.023(5)
C30 .028(5) .046(6) .037(5) -.013(5) .001(4) -.020(5)
C31 .040(5) .041(6) .044(5) -.013(5) -.003(5) -.018(5)
C32 .041(5) .048(6) .040(5) -.019(5) -.002(5) -.025(5)
C33 .020(4) .059(6) .039(5) -.013(5) .007(4) -.028(5)
C34 .017(4) .045(6) .029(5) -.005(4) -.001(4) -.016(5)
C35 .024(5) .040(6) .035(5) .002(4) -.011(4) -.018(5)
C36 .020(4) .038(5) .019(4) -.001(4) -.001(4) -.013(4)
C37 .018(4) .038(5) .031(5) -.000(4) -.009(4) -.016(4)
C38 .030(5) .036(5) .024(4) -.000(4) -.002(4) -.018(4)
C39 .022(4) .053(6) .019(4) -.006(4) .006(4) -.010(4)
C40 .021(4) .035(5) .024(4) .005(4) -.004(4) -.016(4)
C41 .034(5) .029(5) .027(4) -.001(4) -.012(4) -.015(4)
C42 .041(5) .040(5) .030(5) -.002(5) -.001(4) -.020(4)
C43 .056(6) .032(5) .039(5) -.015(5) -.009(5) -.015(5)
C44 .044(5) .050(6) .047(5) -.014(5) -.002(5) -.028(5)
C45 .036(5) .045(6) .041(5) -.011(5) -.002(5) -.027(5)
C46 .038(5) .046(6) .069(6) .002(5) -.006(5) -.023(6)
C47 .050(6) .065(7) .025(5) -.014(5) .005(4) -.030(5)
C48 .036(5) .063(7) .053(6) -.005(5) -.012(5) -.031(5)
C49 .046(6) .046(7) .068(7) .000(5) -.008(5) -.027(6)
C50 .048(5) .036(5) .029(5) .001(5) -.001(4) -.021(4)
C51 .051(6) .061(7) .081(7) -.024(6) .007(6) -.042(7)
Cl1 .0466(13) .0404(13) .0473(12) -.0022(11) -.0050(10) -.0229(11)
O1w .034(3) .055(4) .035(3) -.002(3) -.006(3) -.024(3)
O2w .035(3) .040(4) .053(4) -.011(3) -.015(3) -.015(3)
S1a .0315(11) .0413(14) .0301(11) -.0113(11) -.0034(9) -.0179(11)
O1a .038(3) .048(4) .029(3) -.016(3) -.002(3) -.022(3)
O2a .059(4) .063(5) .035(4) -.040(4) .012(3) -.024(4)
O3a .049(4) .054(5) .063(4) -.010(4) -.014(4) -.024(4)
C1a .039(5) .046(6) .039(5) -.014(5) -.017(5) -.008(5)
F1a .079(4) .090(5) .054(3) -.048(4) -.027(3) -.019(4)
F2a .040(3) .069(4) .041(3) -.030(3) .008(3) -.019(3)
F3a .052(4) .056(4) .089(4) -.011(4) -.035(3) -.001(4)
S1b .0406(13) .0542(16) .0619(15) -.0087(12) -.0046(12) -.0335(14)
O1b .063(5) .078(5) .086(5) -.010(4) .002(4) -.061(5)
O2b .054(4) .112(6) .082(5) -.035(5) .001(4) -.062(5)
O3b .081(6) .089(6) .091(6) -.021(5) -.038(5) .009(5)
C1b .049(7) .087(10) .130(11) -.017(7) .008(8) -.078(10)
F1b .133(7) .141(8) .068(5) -.021(6) .018(5) -.032(5)
F2b .096(5) .130(7) .198(8) -.019(5) .040(5) -.132(7)
F3b .052(4) .192(9) .174(7) -.043(5) .018(5) -.113(7)
S1c .033(3) .049(4) .060(4) -.008(3) -.002(3) -.037(3)
O1c .15(2) .071(14) .093(15) -.030(13) -.038(13) -.054(12)
O2c .026(11) .073(15) .080(13) -.028(11) .012(9) -.044(11)
O3c .026(9) .083(15) .017(9) -.002(11) -.003(7) -.016(9)
C1c .031(11) .058(15) .045(12) -.022(12) -.001(9) -.016(12)
F1c .062(10) .15(2) .041(9) -.055(12) -.002(7) -.038(10)
F2c .050(11) .097(12) .056(9) -.027(9) -.015(8) -.025(9)
F3c .063(9) .045(9) .091(11) .001(7) -.029(7) -.034(8)
S1c' .035(3) .074(4) .037(3) -.012(3) -.004(3) -.032(3)
O1c' .073(13) .061(10) .054(10) .025(9) -.024(8) -.026(9)
O2c' .020(9) .098(18) .034(9) -.019(10) .006(7) -.046(11)
O3c' .050(14) .078(15) .046(12) .008(11) -.020(9) -.039(11)
C1c' .081(18) .09(2) .052(14) -.010(16) -.023(13) -.032(14)
F1c' .102(13) .115(15) .042(11) .003(11) -.039(9) -.015(11)
F2c' .087(11) .047(10) .074(11) .005(9) -.003(9) -.036(8)
F3c' .026(9) .16(2) .118(17) -.039(11) .002(10) -.044(13)
N1m .071(7) .081(7) .079(7) .013(6) -.035(6) -.040(6)
C1m .081(9) .059(8) .084(9) .021(7) -.040(7) -.042(8)
C2m .116(12) .072(10) .149(13) -.006(9) .022(10) -.033(9)
N1n .081(10) .159(13) .28(3) .065(11) -.080(12) -.147(15)
C1n .127(18) .18(2) .29(4) .11(2) -.14(3) -.18(3)
C2n .22(3) .076(11) .30(3) .032(13) -.19(2) -.088(15)
N1o .068(7) .114(9) .124(9) -.010(7) -.010(7) -.057(8)
C1o .065(8) .074(9) .115(10) -.012(7) -.012(8) -.056(8)
C2o .107(11) .099(11) .169(14) -.037(9) .006(10) -.076(11)
N1p .33(4) .091(15) .223(19) -.017(17) -.09(3) -.042(14)
C1p .21(3) .055(12) .094(12) -.018(17) .041(19) -.018(9)
C2p .118(14) .076(13) .146(15) .014(11) .063(13) .002(10)

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
Zn1 N1 . . 2.113(6)
Zn1 N2 . . 2.131(6)
Zn1 N7 . . 2.137(6)
Zn1 Cl1 . . 2.252(3)
Zn1 O1w . . 2.004(6)
Zn2 N4 . . 2.087(6)
Zn2 N6 . . 2.144(6)
Zn2 N9 . . 2.077(6)
Zn2 N11 . . 2.157(9)
Zn2 O2w . . 2.067(5)
Zn2 O1a . . 2.340(7)
N1 C1 . . 1.340(10)
N1 C5 . . 1.349(10)
N2 C6 . . 1.316(10)
N2 C7 . . 1.385(9)
N3 C6 . . 1.370(9)
N3 C12 . . 1.388(11)
N3 C46 . . 1.447(11)
N4 C16 . . 1.406(8)
N4 C20 . . 1.318(10)
N5 C17 . . 1.373(9)
N5 C20 . . 1.365(10)
N5 C47 . . 1.468(12)
N6 C21 . . 1.364(9)
N6 C25 . . 1.335(8)
N7 C26 . . 1.331(9)
N7 C27 . . 1.405(9)
N8 C26 . . 1.366(9)
N8 C32 . . 1.391(10)
N8 C49 . . 1.434(10)
N9 C36 . . 1.396(8)
N9 C40 . . 1.347(12)
N10 C37 . . 1.367(11)
N10 C40 . . 1.388(9)
N10 C50 . . 1.479(12)
N11 C41 . . 1.360(10)
N11 C45 . . 1.324(10)
C1 C2 . . 1.376(13)
C1 C6 . . 1.513(11)
C2 C3 . . 1.386(12)
C3 C4 . . 1.360(12)
C4 C5 . . 1.387(12)
C5 C26 . . 1.467(11)
C7 C8 . . 1.388(11)
C7 C12 . . 1.387(11)
C8 C9 . . 1.406(10)
C9 C10 . . 1.415(11)
C9 C13 . . 1.512(12)
C10 C11 . . 1.356(12)
C11 C12 . . 1.391(11)
C13 C14 . . 1.521(12)
C14 C15 . . 1.371(10)
C14 C19 . . 1.395(13)
C15 C16 . . 1.390(11)
C16 C17 . . 1.403(12)
C17 C18 . . 1.406(10)
C18 C19 . . 1.373(12)
C20 C21 . . 1.474(9)
C21 C22 . . 1.347(11)
C22 C23 . . 1.400(10)
C23 C24 . . 1.400(11)
C24 C25 . . 1.384(11)
C24 C48 . . 1.509(10)
C27 C28 . . 1.386(11)
C27 C32 . . 1.385(10)
C28 C29 . . 1.396(10)
C29 C30 . . 1.415(10)
C29 C33 . . 1.500(10)
C30 C31 . . 1.353(11)
C31 C32 . . 1.405(11)
C33 C34 . . 1.524(14)
C34 C35 . . 1.396(9)
C34 C39 . . 1.417(13)
C35 C36 . . 1.366(13)
C36 C37 . . 1.401(12)
C37 C38 . . 1.405(9)
C38 C39 . . 1.366(14)
C40 C41 . . 1.442(10)
C41 C42 . . 1.394(14)
C42 C43 . . 1.369(11)
C43 C44 . . 1.376(12)
C44 C45 . . 1.400(15)
C44 C51 . . 1.505(12)
S1a O1a . . 1.446(7)
S1a O2a . . 1.431(5)
S1a O3a . . 1.421(6)
S1a C1a . . 1.829(9)
C1a F1a . . 1.353(14)
C1a F2a . . 1.336(9)
C1a F3a . . 1.306(10)
S1b O1b . . 1.431(8)
S1b O2b . . 1.425(9)
S1b O3b . . 1.437(8)
S1b C1b . . 1.811(12)
C1b F1b . . 1.322(15)
C1b F2b . . 1.289(18)
C1b F3b . . 1.331(18)
S1c O1c . . 1.41(3)
S1c O2c . . 1.40(3)
S1c O3c . . 1.455(19)
S1c C1c . . 1.808(19)
C1c F1c . . 1.33(3)
C1c F2c . . 1.32(3)
C1c F3c . . 1.333(17)
S1c' O1c' . . 1.46(2)
S1c' O2c' . . 1.43(3)
S1c' O3c' . . 1.44(3)
S1c' C1c' . . 1.765(15)
C1c' F1c' . . 1.33(3)
C1c' F2c' . . 1.31(3)
C1c' F3c' . . 1.37(3)
N1m C1m . . 1.143(14)
C1m C2m . . 1.470(18)
N1n C1n . . 1.05(3)
C1n C2n . . 1.49(4)
N1o C1o . . 1.135(15)
C1o C2o . . 1.476(17)
N1p C1p . . 1.14(5)
C1p C2p . . 1.38(4)

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
N1 Zn1 N2 . . . 75.1(3)
N1 Zn1 N7 . . . 75.2(3)
N1 Zn1 Cl1 . . . 133.9(3)
N1 Zn1 O1w . . . 107.7(3)
N2 Zn1 N7 . . . 150.2(3)
N2 Zn1 Cl1 . . . 100.7(3)
N2 Zn1 O1w . . . 92.1(3)
N7 Zn1 Cl1 . . . 98.1(3)
N7 Zn1 O1w . . . 99.0(3)
Cl1 Zn1 O1w . . . 118.45(16)
N4 Zn2 N6 . . . 78.4(3)
N4 Zn2 N9 . . . 171.8(2)
N4 Zn2 N11 . . . 98.7(3)
N4 Zn2 O2w . . . 94.39(19)
N4 Zn2 O1a . . . 89.7(3)
N6 Zn2 N9 . . . 94.9(3)
N6 Zn2 N11 . . . 98.1(3)
N6 Zn2 O2w . . . 166.3(3)
N6 Zn2 O1a . . . 86.4(3)
N9 Zn2 N11 . . . 77.5(3)
N9 Zn2 O2w . . . 93.1(2)
N9 Zn2 O1a . . . 94.6(3)
N11 Zn2 O2w . . . 94.5(3)
N11 Zn2 O1a . . . 171.12(19)
O2w Zn2 O1a . . . 81.9(3)
Zn1 N1 C1 . . . 120.8(5)
Zn1 N1 C5 . . . 120.0(5)
C1 N1 C5 . . . 119.1(7)
Zn1 N2 C6 . . . 115.5(5)
Zn1 N2 C7 . . . 137.3(5)
C6 N2 C7 . . . 105.8(6)
C6 N3 C12 . . . 105.6(7)
C6 N3 C46 . . . 129.6(7)
C12 N3 C46 . . . 124.5(6)
Zn2 N4 C16 . . . 135.7(5)
Zn2 N4 C20 . . . 112.6(4)
C16 N4 C20 . . . 106.8(6)
C17 N5 C20 . . . 106.5(7)
C17 N5 C47 . . . 124.7(7)
C20 N5 C47 . . . 128.0(6)
Zn2 N6 C21 . . . 114.6(5)
Zn2 N6 C25 . . . 127.0(5)
C21 N6 C25 . . . 118.1(6)
Zn1 N7 C26 . . . 114.6(5)
Zn1 N7 C27 . . . 138.2(5)
C26 N7 C27 . . . 106.6(6)
C26 N8 C32 . . . 106.5(6)
C26 N8 C49 . . . 128.3(7)
C32 N8 C49 . . . 125.1(6)
Zn2 N9 C36 . . . 137.7(6)
Zn2 N9 C40 . . . 113.9(5)
C36 N9 C40 . . . 107.9(6)
C37 N10 C40 . . . 107.8(8)
C37 N10 C50 . . . 125.7(6)
C40 N10 C50 . . . 126.3(7)
Zn2 N11 C41 . . . 115.4(5)
Zn2 N11 C45 . . . 125.0(6)
C41 N11 C45 . . . 119.6(9)
N1 C1 C2 . . . 122.8(8)
N1 C1 C6 . . . 109.3(7)
C2 C1 C6 . . . 127.9(7)
C1 C2 C3 . . . 117.7(8)
C2 C3 C4 . . . 120.1(8)
C3 C4 C5 . . . 119.6(7)
N1 C5 C4 . . . 120.7(7)
N1 C5 C26 . . . 110.3(7)
C4 C5 C26 . . . 129.0(7)
N2 C6 N3 . . . 112.8(7)
N2 C6 C1 . . . 118.4(7)
N3 C6 C1 . . . 128.8(7)
N2 C7 C8 . . . 129.6(7)
N2 C7 C12 . . . 109.1(7)
C8 C7 C12 . . . 121.3(7)
C7 C8 C9 . . . 118.6(7)
C8 C9 C10 . . . 117.6(7)
C8 C9 C13 . . . 121.8(7)
C10 C9 C13 . . . 120.4(7)
C9 C10 C11 . . . 124.1(7)
C10 C11 C12 . . . 117.1(8)
N3 C12 C7 . . . 106.6(6)
N3 C12 C11 . . . 132.1(8)
C7 C12 C11 . . . 121.3(8)
C9 C13 C14 . . . 116.1(8)
C13 C14 C15 . . . 118.9(8)
C13 C14 C19 . . . 120.0(7)
C15 C14 C19 . . . 121.1(7)
C14 C15 C16 . . . 117.8(8)
N4 C16 C15 . . . 131.7(8)
N4 C16 C17 . . . 106.9(6)
C15 C16 C17 . . . 121.4(7)
N5 C17 C16 . . . 107.6(6)
N5 C17 C18 . . . 132.1(8)
C16 C17 C18 . . . 120.2(7)
C17 C18 C19 . . . 117.1(8)
C14 C19 C18 . . . 122.3(7)
N4 C20 N5 . . . 112.2(6)
N4 C20 C21 . . . 120.9(7)
N5 C20 C21 . . . 126.8(8)
N6 C21 C20 . . . 111.5(6)
N6 C21 C22 . . . 121.8(6)
C20 C21 C22 . . . 126.6(7)
C21 C22 C23 . . . 120.2(7)
C22 C23 C24 . . . 118.8(7)
C23 C24 C25 . . . 117.0(7)
C23 C24 C48 . . . 122.8(7)
C25 C24 C48 . . . 120.1(7)
N6 C25 C24 . . . 124.0(7)
N7 C26 N8 . . . 111.6(6)
N7 C26 C5 . . . 119.4(6)
N8 C26 C5 . . . 129.0(7)
N7 C27 C28 . . . 130.5(7)
N7 C27 C32 . . . 107.8(7)
C28 C27 C32 . . . 121.6(7)
C27 C28 C29 . . . 118.3(7)
C28 C29 C30 . . . 118.4(7)
C28 C29 C33 . . . 122.5(6)
C30 C29 C33 . . . 119.1(6)
C29 C30 C31 . . . 124.0(7)
C30 C31 C32 . . . 116.6(7)
N8 C32 C27 . . . 107.4(7)
N8 C32 C31 . . . 131.5(7)
C27 C32 C31 . . . 121.1(7)
C29 C33 C34 . . . 117.0(8)
C33 C34 C35 . . . 120.5(8)
C33 C34 C39 . . . 120.6(6)
C35 C34 C39 . . . 118.9(9)
C34 C35 C36 . . . 118.5(8)
N9 C36 C35 . . . 130.3(8)
N9 C36 C37 . . . 107.4(8)
C35 C36 C37 . . . 122.3(6)
N10 C37 C36 . . . 107.6(6)
N10 C37 C38 . . . 132.3(9)
C36 C37 C38 . . . 120.1(8)
C37 C38 C39 . . . 117.2(8)
C34 C39 C38 . . . 123.0(6)
N9 C40 N10 . . . 109.3(7)
N9 C40 C41 . . . 120.9(6)
N10 C40 C41 . . . 129.6(9)
N11 C41 C40 . . . 112.1(8)
N11 C41 C42 . . . 118.9(7)
C40 C41 C42 . . . 129.0(7)
C41 C42 C43 . . . 120.5(8)
C42 C43 C44 . . . 121.0(10)
C43 C44 C45 . . . 115.7(8)
C43 C44 C51 . . . 124.0(10)
C45 C44 C51 . . . 120.4(8)
N11 C45 C44 . . . 124.3(8)
O1a S1a O2a . . . 115.2(4)
O1a S1a O3a . . . 114.6(4)
O1a S1a C1a . . . 103.0(4)
O2a S1a O3a . . . 115.7(4)
O2a S1a C1a . . . 103.3(4)
O3a S1a C1a . . . 102.3(4)
Zn2 O1a S1a . . . 140.4(3)
S1a C1a F1a . . . 110.1(6)
S1a C1a F2a . . . 111.2(6)
S1a C1a F3a . . . 111.7(7)
F1a C1a F2a . . . 106.1(8)
F1a C1a F3a . . . 108.1(8)
F2a C1a F3a . . . 109.5(7)
O1b S1b O2b . . . 113.9(5)
O1b S1b O3b . . . 113.9(6)
O1b S1b C1b . . . 100.9(6)
O2b S1b O3b . . . 116.7(5)
O2b S1b C1b . . . 103.3(7)
O3b S1b C1b . . . 105.7(5)
S1b C1b F1b . . . 112.2(8)
S1b C1b F2b . . . 113.3(9)
S1b C1b F3b . . . 110.4(12)
F1b C1b F2b . . . 105.8(14)
F1b C1b F3b . . . 108.9(11)
F2b C1b F3b . . . 106.0(9)
O1c S1c O2c . . . 111.4(15)
O1c S1c O3c . . . 110.9(14)
O1c S1c C1c . . . 110.3(15)
O2c S1c O3c . . . 114.6(14)
O2c S1c C1c . . . 105.8(14)
O3c S1c C1c . . . 103.3(13)
S1c C1c F1c . . . 110.8(15)
S1c C1c F2c . . . 110.9(14)
S1c C1c F3c . . . 109.6(12)
F1c C1c F2c . . . 107.6(16)
F1c C1c F3c . . . 108.9(14)
F2c C1c F3c . . . 109.0(15)
O1c' S1c' O2c' . . . 110.6(12)
O1c' S1c' O3c' . . . 109.9(12)
O1c' S1c' C1c' . . . 105.4(10)
O2c' S1c' O3c' . . . 117.4(17)
O2c' S1c' C1c' . . . 104.6(10)
O3c' S1c' C1c' . . . 108.1(11)
S1c' C1c' F1c' . . . 109.5(12)
S1c' C1c' F2c' . . . 109.8(15)
S1c' C1c' F3c' . . . 110.7(12)
F1c' C1c' F2c' . . . 107.6(15)
F1c' C1c' F3c' . . . 109(3)
F2c' C1c' F3c' . . . 109.9(16)
N1m C1m C2m . . . 177.9(13)
N1n C1n C2n . . . 176(4)
N1o C1o C2o . . . 178.3(12)
N1p C1p C2p . . . 180(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
C5 N1 C1 C2 . . . . -.2(17)
C5 N1 C1 C6 . . . . 179.7(10)
C1 N1 C5 C4 . . . . .7(16)
C1 N1 C5 C26 . . . . -178.9(10)
C7 N2 C6 N3 . . . . 1.0(12)
C7 N2 C6 C1 . . . . -179.4(10)
C6 N2 C7 C8 . . . . 179.6(12)
C6 N2 C7 C12 . . . . -.2(12)
C12 N3 C6 N2 . . . . -1.4(13)
C12 N3 C6 C1 . . . . 179.0(11)
C46 N3 C6 N2 . . . . -175.5(10)
C46 N3 C6 C1 . . . . 4.9(19)
C6 N3 C12 C7 . . . . 1.2(12)
C6 N3 C12 C11 . . . . -179.7(13)
C46 N3 C12 C7 . . . . 175.7(10)
C46 N3 C12 C11 . . . . -5(2)
C20 N4 C16 C15 . . . . 179.0(9)
C20 N4 C16 C17 . . . . .7(9)
C16 N4 C20 N5 . . . . -.7(9)
C16 N4 C20 C21 . . . . 175.2(7)
C20 N5 C17 C16 . . . . .2(9)
C20 N5 C17 C18 . . . . -179.8(9)
C47 N5 C17 C16 . . . . -170.0(7)
C47 N5 C17 C18 . . . . 10.0(14)
C17 N5 C20 N4 . . . . .3(9)
C17 N5 C20 C21 . . . . -175.2(8)
C47 N5 C20 N4 . . . . 170.1(8)
C47 N5 C20 C21 . . . . -5.4(13)
C25 N6 C21 C20 . . . . -178.5(8)
C25 N6 C21 C22 . . . . .5(13)
C21 N6 C25 C24 . . . . 2.0(13)
C27 N7 C26 N8 . . . . -1.1(12)
C27 N7 C26 C5 . . . . 179.4(10)
C26 N7 C27 C28 . . . . 179.4(11)
C26 N7 C27 C32 . . . . 1.4(12)
C32 N8 C26 N7 . . . . .4(12)
C32 N8 C26 C5 . . . . 179.8(11)
C49 N8 C26 N7 . . . . -177.9(11)
C49 N8 C26 C5 . . . . 1.5(19)
C26 N8 C32 C27 . . . . .5(12)
C26 N8 C32 C31 . . . . 179.8(12)
C49 N8 C32 C27 . . . . 178.9(11)
C49 N8 C32 C31 . . . . -1.8(19)
C40 N9 C36 C35 . . . . -179.5(8)
C40 N9 C36 C37 . . . . -.1(8)
C36 N9 C40 N10 . . . . .4(8)
C36 N9 C40 C41 . . . . 175.7(7)
C40 N10 C37 C36 . . . . .5(8)
C40 N10 C37 C38 . . . . 179.4(8)
C50 N10 C37 C36 . . . . 177.3(7)
C50 N10 C37 C38 . . . . -3.7(13)
C37 N10 C40 N9 . . . . -.5(8)
C37 N10 C40 C41 . . . . -175.3(7)
C50 N10 C40 N9 . . . . -177.4(7)
C50 N10 C40 C41 . . . . 7.8(12)
C45 N11 C41 C40 . . . . -177.3(7)
C45 N11 C41 C42 . . . . 1.6(11)
C41 N11 C45 C44 . . . . .5(12)
N1 C1 C2 C3 . . . . -.5(19)
C6 C1 C2 C3 . . . . 179.7(12)
N1 C1 C6 N2 . . . . 4.6(15)
N1 C1 C6 N3 . . . . -175.8(11)
C2 C1 C6 N2 . . . . -175.5(12)
C2 C1 C6 N3 . . . . 4(2)
C1 C2 C3 C4 . . . . .7(18)
C2 C3 C4 C5 . . . . -.2(18)
C3 C4 C5 N1 . . . . -.5(17)
C3 C4 C5 C26 . . . . 179.0(12)
N1 C5 C26 N7 . . . . 7.0(14)
N1 C5 C26 N8 . . . . -172.4(11)
C4 C5 C26 N7 . . . . -172.5(11)
C4 C5 C26 N8 . . . . 8(2)
N2 C7 C8 C9 . . . . -179.9(11)
C12 C7 C8 C9 . . . . -.1(17)
N2 C7 C12 N3 . . . . -.6(13)
N2 C7 C12 C11 . . . . -179.8(11)
C8 C7 C12 N3 . . . . 179.5(10)
C8 C7 C12 C11 . . . . .3(17)
C7 C8 C9 C10 . . . . -.2(16)
C7 C8 C9 C13 . . . . -175.1(10)
C8 C9 C10 C11 . . . . .4(18)
C13 C9 C10 C11 . . . . 175.3(11)
C8 C9 C13 C14 . . . . -52.1(14)
C10 C9 C13 C14 . . . . 133.2(10)
C9 C10 C11 C12 . . . . -.2(18)
C10 C11 C12 N3 . . . . -179.1(12)
C10 C11 C12 C7 . . . . -.2(18)
C9 C13 C14 C15 . . . . 90.8(11)
C9 C13 C14 C19 . . . . -90.1(10)
C13 C14 C15 C16 . . . . -179.6(8)
C19 C14 C15 C16 . . . . 1.3(13)
C13 C14 C19 C18 . . . . -178.0(9)
C15 C14 C19 C18 . . . . 1.1(14)
C14 C15 C16 N4 . . . . 179.6(8)
C14 C15 C16 C17 . . . . -2.2(13)
N4 C16 C17 N5 . . . . -.6(9)
N4 C16 C17 C18 . . . . 179.4(8)
C15 C16 C17 N5 . . . . -179.1(8)
C15 C16 C17 C18 . . . . .9(13)
N5 C17 C18 C19 . . . . -178.6(9)
C16 C17 C18 C19 . . . . 1.5(13)
C17 C18 C19 C14 . . . . -2.5(14)
N4 C20 C21 N6 . . . . -15.7(11)
N4 C20 C21 C22 . . . . 165.4(9)
N5 C20 C21 N6 . . . . 159.5(8)
N5 C20 C21 C22 . . . . -19.4(14)
N6 C21 C22 C23 . . . . -.7(14)
C20 C21 C22 C23 . . . . 178.1(9)
C21 C22 C23 C24 . . . . -1.5(15)
C22 C23 C24 C25 . . . . 3.7(14)
C22 C23 C24 C48 . . . . -179.5(10)
C23 C24 C25 N6 . . . . -4.1(14)
C48 C24 C25 N6 . . . . 179.0(9)
N7 C27 C28 C29 . . . . -179.7(11)
C32 C27 C28 C29 . . . . -2.0(16)
N7 C27 C32 N8 . . . . -1.2(12)
N7 C27 C32 C31 . . . . 179.4(10)
C28 C27 C32 N8 . . . . -179.4(10)
C28 C27 C32 C31 . . . . 1.2(17)
C27 C28 C29 C30 . . . . 2.0(15)
C27 C28 C29 C33 . . . . -176.2(10)
C28 C29 C30 C31 . . . . -1.3(17)
C33 C29 C30 C31 . . . . 177.0(11)
C28 C29 C33 C34 . . . . -57.0(13)
C30 C29 C33 C34 . . . . 124.8(10)
C29 C30 C31 C32 . . . . .5(17)
C30 C31 C32 N8 . . . . -179.6(12)
C30 C31 C32 C27 . . . . -.5(17)
C29 C33 C34 C35 . . . . 81.2(9)
C29 C33 C34 C39 . . . . -100.0(8)
C33 C34 C35 C36 . . . . -179.5(7)
C39 C34 C35 C36 . . . . 1.7(11)
C33 C34 C39 C38 . . . . 179.7(7)
C35 C34 C39 C38 . . . . -1.5(11)
C34 C35 C36 N9 . . . . 178.3(7)
C34 C35 C36 C37 . . . . -1.1(11)
N9 C36 C37 N10 . . . . -.2(8)
N9 C36 C37 C38 . . . . -179.4(7)
C35 C36 C37 N10 . . . . 179.3(7)
C35 C36 C37 C38 . . . . .1(11)
N10 C37 C38 C39 . . . . -178.7(8)
C36 C37 C38 C39 . . . . .1(11)
C37 C38 C39 C34 . . . . .5(11)
N9 C40 C41 N11 . . . . -4.2(10)
N9 C40 C41 C42 . . . . 177.1(8)
N10 C40 C41 N11 . . . . 170.1(7)
N10 C40 C41 C42 . . . . -8.6(13)
N11 C41 C42 C43 . . . . -2.6(12)
C40 C41 C42 C43 . . . . 176.1(8)
C41 C42 C43 C44 . . . . 1.5(13)
C42 C43 C44 C45 . . . . .5(12)
C42 C43 C44 C51 . . . . -179.4(8)
C43 C44 C45 N11 . . . . -1.6(12)
C51 C44 C45 N11 . . . . 178.4(8)
O1a S1a C1a F1a . . . . -179.9(5)
O1a S1a C1a F2a . . . . -62.6(8)
O1a S1a C1a F3a . . . . 60.0(7)
O2a S1a C1a F1a . . . . 59.9(6)
O2a S1a C1a F2a . . . . 177.2(7)
O2a S1a C1a F3a . . . . -60.2(8)
O3a S1a C1a F1a . . . . -60.6(6)
O3a S1a C1a F2a . . . . 56.7(8)
O3a S1a C1a F3a . . . . 179.3(7)
O1b S1b C1b F1b . . . . -56.3(13)
O1b S1b C1b F2b . . . . -175.9(10)
O1b S1b C1b F3b . . . . 65.4(9)
O2b S1b C1b F1b . . . . 61.7(13)
O2b S1b C1b F2b . . . . -58.0(11)
O2b S1b C1b F3b . . . . -176.6(8)
O3b S1b C1b F1b . . . . -175.1(12)
O3b S1b C1b F2b . . . . 65.2(12)
O3b S1b C1b F3b . . . . -53.4(10)
O1c S1c C1c F1c . . . . -64.7(15)
O1c S1c C1c F2c . . . . 54.7(15)
O1c S1c C1c F3c . . . . 175.0(12)
O2c S1c C1c F1c . . . . 55.9(15)
O2c S1c C1c F2c . . . . 175.3(14)
O2c S1c C1c F3c . . . . -64.3(13)
O3c S1c C1c F1c . . . . 176.7(13)
O3c S1c C1c F2c . . . . -63.9(14)
O3c S1c C1c F3c . . . . 56.5(13)
O1c' S1c' C1c' F1c' . . . . 61.7(17)
O1c' S1c' C1c' F2c' . . . . 179.6(11)
O1c' S1c' C1c' F3c' . . . . -58.9(17)
O2c' S1c' C1c' F1c' . . . . -55(2)
O2c' S1c' C1c' F2c' . . . . 63.0(15)
O2c' S1c' C1c' F3c' . . . . -175.5(19)
O3c' S1c' C1c' F1c' . . . . 179.2(19)
O3c' S1c' C1c' F2c' . . . . -62.9(17)
O3c' S1c' C1c' F3c' . . . . 59(3)

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA

O1w H11w O1b . . . 0.96 1.77 2.692(8) 160
O1w H12w O3a . . . 0.98 1.68 2.640(7) 164
O2w H21w Cl1 . . . 0.98 2.17 3.115(5) 163
O2w H22w O2c . . . 0.97 1.70 2.66(3) 170

#=END=====================================================================