#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/06/2200660.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2200660
loop_
_publ_author_name
'Coles, Simon J.'
'Granifo, Juan'
'Hursthouse, Michael B.'
'Osborne, Anthony G.'
_publ_section_title
;mer-Bis{2,6-bis[1-(4-tert-butylphenylimino)ethyl]pyridine}zinc(II)
 bis[tris(hexafluoroacetylacetonato)zincate(II)] diethyl ether hemisolvate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m535
_journal_page_last               m537
_journal_paper_doi               10.1107/S1600536801015458
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac
'[Zn (C29 H35 N3)2] [Zn (C5 H F6 O2)3]2, 0.5C4 H10 O'
_chemical_formula_moiety         'C88 H71 F36 N6 O12 Zn3, 0.5C4 H10 O'
_chemical_formula_sum            'C90 H76 F36 N6 O12.5 Zn3'
_chemical_formula_weight         2321.68
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 110.969(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   42.138(2)
_cell_length_b                   19.4444(10)
_cell_length_c                   26.255(2)
_cell_measurement_reflns_used    26256
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      1.81
_cell_volume                     20087(2)
_computing_cell_refinement       MADNES
_computing_data_collection       'MADNES (Pflugrath & Messerschmidt, 1989)'
_computing_data_reduction        MADNES
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full .779
_diffrn_measured_fraction_theta_max .779
_diffrn_measurement_device_type  'Nonius FAST TV area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0736
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            26256
_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    .838
_exptl_absorpt_correction_T_max  .8371
_exptl_absorpt_correction_T_min  .758
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9376
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .22
_refine_diff_density_max         1.035
_refine_diff_density_min         -.828
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .758
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1348
_refine_ls_number_reflns         14012
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      4.353
_refine_ls_R_factor_gt           .0612
_refine_ls_shift/su_max          1.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0364P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .129
_reflns_number_gt                6038
_reflns_number_total             14012
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cv6059.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        20088(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C90 H76 F36 N6 O12.50 Zn3'
_cod_database_code               2200660
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Zn1 .12518(10) .2856(2) .13642(18) .0241(12) Uani d . 1 . . Zn
Zn2 .07644(12) .2932(2) .4155(2) .0328(13) Uani d . 1 . . Zn
Zn3 .25176(12) .5521(2) .4847(2) .0375(14) Uani d . 1 . . Zn
F1 .0963(9) .4385(17) .2887(14) .119(13) Uani d . 1 . . F
F2 .0461(9) .4090(15) .2416(11) .112(13) Uani d . 1 . . F
F3 .0562(9) .5089(14) .2791(12) .109(12) Uani d . 1 . . F
F4 -.0253(8) .4202(18) .3979(18) .133(15) Uani d . 1 . . F
F5 -.0025(9) .5110(15) .4009(19) .158(19) Uani d . 1 . . F
F6 .0105(11) .447(2) .4674(15) .19(2) Uani d . 1 . . F
F7 .1764(8) .3889(15) .5354(14) .110(12) Uani d . 1 . . F
F8 .1603(8) .3615(17) .5954(14) .111(12) Uani d . 1 . . F
F9 .1911(7) .2932(13) .5762(15) .106(13) Uani d . 1 . . F
F10 .0566(7) .1551(13) .5551(12) .078(9) Uani d . 1 . . F
F11 .1072(8) .135(2) .5846(14) .151(17) Uani d . 1 . . F
F12 .0791(10) .0883(16) .515(2) .17(2) Uani d . 1 . . F
F13 .0093(8) .1070(17) .3844(16) .130(14) Uani d . 1 . . F
F14 .0364(6) .0387(12) .3553(11) .061(8) Uani d . 1 . . F
F15 .0047(6) .1144(13) .3049(11) .074(9) Uani d . 1 . . F
F16 .1691(8) .140(2) .4669(15) .149(16) Uani d . 1 . . F
F17 .1678(7) .1675(14) .3876(16) .111(13) Uani d . 1 . . F
F18 .1482(9) .0779(15) .4038(14) .113(12) Uani d . 1 . . F
F19 .2987(6) .4511(14) .6590(10) .073(9) Uani d . 1 . . F
F20 .2466(7) .4522(15) .6468(11) .082(10) Uani d . 1 . . F
F21 .2700(7) .3585(12) .6390(10) .070(8) Uani d . 1 . . F
F22 .2360(6) .3492(12) .3889(10) .063(8) Uani d . 1 . . F
F23 .2110(6) .3033(12) .4378(10) .068(9) Uani d . 1 . . F
F24 .2641(7) .2903(12) .4580(11) .082(10) Uani d . 1 . . F
F25 .2969(8) .7612(13) .5867(13) .096(11) Uani d . 1 . . F
F26 .3332(6) .7011(15) .6464(12) .097(11) Uani d . 1 . . F
F27 .2815(6) .6889(14) .6334(11) .080(9) Uani d . 1 . . F
F28 .3858(6) .5426(13) .5682(10) .065(8) Uani d . 1 . . F
F29 .3696(6) .5873(12) .4881(11) .068(8) Uani d . 1 . . F
F30 .3595(6) .4821(12) .4980(11) .066(8) Uani d . 1 . . F
F31 .1178(6) .5557(17) .3817(13) .107(12) Uani d . 1 . . F
F32 .1409(7) .4935(17) .4519(14) .115(13) Uani d . 1 . . F
F33 .1359(7) .6004(18) .4616(14) .108(12) Uani d . 1 . . F
F34 .1828(10) .594(3) .2750(14) .24(3) Uani d . 1 . . F
F35 .2191(15) .6609(19) .3074(16) .193(14) Uani d U 1 . . F
F36 .2293(13) .566(2) .2990(16) .171(15) Uani d U 1 . . F
O1 .0767(7) .3565(12) .3521(10) .041(8) Uani d . 1 . . O
O2 .0393(6) .3568(13) .4228(12) .047(8) Uani d . 1 . . O
O3 .1159(6) .3371(12) .4781(11) .040(8) Uani d . 1 . . O
O4 .0700(6) .2308(14) .4751(11) .050(9) Uani d . 1 . . O
O5 .1140(6) .2364(12) .4010(10) .035(7) Uani d . 1 . . O
O6 .0448(6) .2170(13) .3638(11) .043(8) Uani d . 1 . . O
O7 .2607(7) .5078(13) .5597(11) .040(8) Uani d . 1 . . O
O8 .2430(6) .4558(12) .4499(11) .040(8) Uani d . 1 . . O
O9 .2691(6) .6410(12) .5297(11) .042(8) Uani d . 1 . . O
O10 .3015(6) .5437(13) .4845(11) .045(8) Uani d . 1 . . O
O11 .2009(6) .5653(13) .4734(11) .045(8) Uani d . 1 . . O
O12 .2395(6) .5909(13) .4081(12) .050(9) Uani d . 1 . . O
N1 .1557(7) .3000(14) .2234(12) .025(8) Uani d . 1 . . N
N2 .0917(7) .2777(14) .1773(11) .023(8) Uani d . 1 . . N
N3 .0763(7) .2737(14) .0733(11) .021(8) Uani d . 1 . . N
N4 .1344(7) .3892(14) .1119(12) .023(8) Uani d . 1 . . N
N5 .1633(7) .2712(14) .1074(11) .022(8) Uani d . 1 . . N
N6 .1366(7) .1693(15) .1432(12) .026(8) Uani d . 1 . . N
C1 .1912(10) .317(2) .2415(16) .029(11) Uani d . 1 . . C
C2 .2146(10) .265(2) .2538(18) .043(13) Uani d . 1 . . C
H2 .2077 .2187 .2516 .051 Uiso calc R 1 . . H
C3 .2486(10) .283(2) .2696(18) .045(13) Uani d . 1 . . C
H3 .2648 .2464 .2777 .054 Uiso calc R 1 . . H
C4 .2602(10) .348(2) .2741(16) .032(11) Uani d . 1 . . C
C5 .2364(11) .397(2) .261(2) .057(16) Uani d . 1 . . C
H5 .2433 .4441 .2631 .068 Uiso calc R 1 . . H
C6 .2019(11) .382(2) .2446(19) .050(14) Uani d . 1 . . C
H6 .1858 .4186 .2355 .06 Uiso calc R 1 . . H
C7 .2978(10) .368(2) .2953(18) .037(12) Uani d . 1 . . C
C8 .3064(10) .394(2) .3538(17) .049(14) Uani d . 1 . . C
H8A .3033 .3572 .3769 .074 Uiso calc R 1 . . H
H8B .2913 .4326 .3536 .074 Uiso calc R 1 . . H
H8C .33 .41 .3681 .074 Uiso calc R 1 . . H
C9 .3044(10) .424(2) .2598(19) .058(15) Uani d . 1 . . C
H9A .2976 .4081 .2221 .087 Uiso calc R 1 . . H
H9B .3286 .4358 .2735 .087 Uiso calc R 1 . . H
H9C .2911 .4652 .2612 .087 Uiso calc R 1 . . H
C10 .3205(9) .3047(19) .2950(18) .046(13) Uani d . 1 . . C
H10A .3441 .3197 .3046 .069 Uiso calc R 1 . . H
H10B .3126 .284 .2586 .069 Uiso calc R 1 . . H
H10C .3191 .2707 .3217 .069 Uiso calc R 1 . . H
C11 .1404(9) .2957(19) .2560(15) .029(10) Uani d . 1 . . C
C12 .1551(10) .309(2) .3163(16) .059(15) Uani d . 1 . . C
H12A .1653 .2671 .3355 .088 Uiso calc R 1 . . H
H12B .1371 .3249 .3289 .088 Uiso calc R 1 . . H
H12C .1726 .3452 .3237 .088 Uiso calc R 1 . . H
C13 .1039(9) .2775(18) .2317(15) .026(10) Uani d . 1 . . C
C14 .0833(10) .261(2) .2608(17) .037(11) Uani d . 1 . . C
H14 .0919 .2606 .2995 .044 Uiso calc R 1 . . H
C15 .0496(11) .246(2) .2315(17) .040(12) Uani d . 1 . . C
H15 .0348 .2334 .2501 .048 Uiso calc R 1 . . H
C16 .0372(10) .2486(19) .1747(18) .034(11) Uani d . 1 . . C
H16 .0138 .2407 .1543 .041 Uiso calc R 1 . . H
C17 .0599(9) .2630(18) .1488(15) .025(10) Uani d . 1 . . C
C18 .0512(9) .2632(17) .0880(15) .024(10) Uani d . 1 . . C
C19 .0154(9) .2476(19) .0520(15) .036(11) Uani d . 1 . . C
H19A .0001 .2828 .0571 .054 Uiso calc R 1 . . H
H19B .0088 .2024 .0615 .054 Uiso calc R 1 . . H
H19C .0137 .2473 .0138 .054 Uiso calc R 1 . . H
C20 .0717(8) .2759(19) .0169(15) .022(10) Uani d . 1 . . C
C21 .0557(9) .3296(19) -.0164(15) .030(11) Uani d . 1 . . C
H21 .0472 .3669 -.0017 .036 Uiso calc R 1 . . H
C22 .0518(10) .330(2) -.0709(16) .038(12) Uani d . 1 . . C
H22 .0401 .3674 -.093 .046 Uiso calc R 1 . . H
C23 .0641(9) .279(2) -.0943(16) .033(11) Uani d . 1 . . C
C24 .0820(12) .227(2) -.0592(17) .056(14) Uani d . 1 . . C
H24 .0915 .1903 -.0733 .067 Uiso calc R 1 . . H
C25 .0862(11) .226(2) -.0049(17) .047(13) Uani d . 1 . . C
H25 .0995 .1913 .018 .056 Uiso calc R 1 . . H
C26 .0586(11) .275(2) -.1552(17) .046(13) Uani d . 1 . . C
C27 .0411(11) .340(2) -.1856(17) .061(15) Uani d . 1 . . C
H27A .0188 .3455 -.1823 .091 Uiso calc R 1 . . H
H27B .0383 .3366 -.2242 .091 Uiso calc R 1 . . H
H27C .0551 .3807 -.1697 .091 Uiso calc R 1 . . H
C28 .0925(10) .267(2) -.1628(17) .059(15) Uani d . 1 . . C
H28A .0886 .2611 -.2016 .089 Uiso calc R 1 . . H
H28B .1045 .2271 -.1424 .089 Uiso calc R 1 . . H
H28C .1063 .3086 -.1494 .089 Uiso calc R 1 . . H
C29 .0357(11) .211(3) -.1803(18) .073(16) Uani d . 1 . . C
H29A .0141 .2156 -.1743 .11 Uiso calc R 1 . . H
H29B .0474 .1695 -.1629 .11 Uiso calc R 1 . . H
H29C .0313 .2095 -.2196 .11 Uiso calc R 1 . . H
C30 .1172(9) .4506(19) .1172(16) .028(10) Uani d . 1 . . C
C31 .1127(9) .466(2) .1650(16) .033(11) Uani d . 1 . . C
H31 .1198 .4345 .1943 .039 Uiso calc R 1 . . H
C32 .0980(9) .5278(19) .1713(17) .033(11) Uani d . 1 . . C
H32 .0969 .539 .2058 .039 Uiso calc R 1 . . H
C33 .0851(9) .5726(19) .1287(16) .026(10) Uani d . 1 . . C
C34 .0880(10) .555(2) .0801(16) .035(11) Uani d . 1 . . C
H34 .0789 .5847 .0498 .042 Uiso calc R 1 . . H
C35 .1034(11) .495(2) .0733(17) .041(12) Uani d . 1 . . C
H35 .1047 .4847 .0388 .049 Uiso calc R 1 . . H
C36 .0711(10) .643(2) .1374(16) .030(10) Uani d . 1 . . C
C37 .0455(10) .670(2) .0840(16) .045(13) Uani d . 1 . . C
H37A .0273 .6362 .0691 .067 Uiso calc R 1 . . H
H37B .057 .6775 .0578 .067 Uiso calc R 1 . . H
H37C .0359 .7134 .0907 .067 Uiso calc R 1 . . H
C38 .1006(11) .694(2) .159(2) .060(15) Uani d . 1 . . C
H38A .1106 .7009 .1305 .091 Uiso calc R 1 . . H
H38B .1179 .675 .1915 .091 Uiso calc R 1 . . H
H38C .0922 .7375 .1671 .091 Uiso calc R 1 . . H
C39 .0535(11) .639(2) .1785(19) .055(14) Uani d . 1 . . C
H39A .0459 .685 .1842 .082 Uiso calc R 1 . . H
H39B .0694 .6211 .2132 .082 Uiso calc R 1 . . H
H39C .0338 .6082 .1648 .082 Uiso calc R 1 . . H
C40 .1605(9) .393(2) .0989(16) .033(11) Uani d . 1 . . C
C41 .1785(10) .458(2) .0937(19) .054(14) Uani d . 1 . . C
H41A .1733 .4685 .055 .08 Uiso calc R 1 . . H
H41B .2031 .4518 .1117 .08 Uiso calc R 1 . . H
H41C .171 .4963 .1109 .08 Uiso calc R 1 . . H
C42 .1758(9) .3257(18) .0902(15) .026(10) Uani d . 1 . . C
C43 .2000(9) .320(2) .0660(17) .037(11) Uani d . 1 . . C
H43 .2083 .3597 .0534 .044 Uiso calc R 1 . . H
C44 .2114(9) .255(2) .0610(17) .039(12) Uani d . 1 . . C
H44 .2272 .249 .0431 .046 Uiso calc R 1 . . H
C45 .2003(10) .198(2) .0814(16) .037(11) Uani d . 1 . . C
H45 .2089 .1534 .0792 .045 Uiso calc R 1 . . H
C46 .1764(9) .2086(19) .1050(15) .025(10) Uani d . 1 . . C
C47 .1622(9) .1531(18) .1301(15) .026(10) Uani d . 1 . . C
C48 .1786(10) .0836(19) .1385(18) .044(12) Uani d . 1 . . C
H48A .2013 .0866 .1666 .066 Uiso calc R 1 . . H
H48B .1804 .0677 .1042 .066 Uiso calc R 1 . . H
H48C .1647 .0511 .1501 .066 Uiso calc R 1 . . H
C49 .1218(10) .1190(18) .1665(16) .025(10) Uani d . 1 . . C
C50 .0941(11) .082(2) .1352(18) .050(14) Uani d . 1 . . C
H50 .0839 .0923 .0974 .06 Uiso calc R 1 . . H
C51 .0808(11) .031(2) .1572(19) .053(14) Uani d . 1 . . C
H51 .062 .0053 .134 .063 Uiso calc R 1 . . H
C52 .0938(10) .015(2) .2124(17) .033(11) Uani d . 1 . . C
C53 .1208(10) .054(2) .2448(17) .040(12) Uani d . 1 . . C
H53 .1298 .0467 .2831 .047 Uiso calc R 1 . . H
C54 .1352(10) .106(2) .2213(17) .036(12) Uani d . 1 . . C
H54 .1544 .1308 .2438 .043 Uiso calc R 1 . . H
C55 .0800(10) -.043(2) .2360(17) .035(11) Uani d . 1 . . C
C56 .0427(13) -.034(3) .226(3) .12(3) Uani d . 1 . . C
H56A .0342 -.0735 .24 .179 Uiso calc R 1 . . H
H56B .0302 -.0295 .1865 .179 Uiso calc R 1 . . H
H56C .0395 .0081 .2442 .179 Uiso calc R 1 . . H
C57 .0841(15) -.110(2) .210(3) .11(3) Uani d . 1 . . C
H57A .0799 -.1484 .2306 .171 Uiso calc R 1 . . H
H57B .1073 -.1128 .2096 .171 Uiso calc R 1 . . H
H57C .0678 -.1113 .1723 .171 Uiso calc R 1 . . H
C58 .0976(13) -.052(3) .298(2) .09(2) Uani d . 1 . . C
H58A .0895 -.0945 .3099 .138 Uiso calc R 1 . . H
H58B .0923 -.0128 .3171 .138 Uiso calc R 1 . . H
H58C .1223 -.055 .3076 .138 Uiso calc R 1 . . H
C59 .0599(12) .411(2) .3358(18) .048(13) Uani d . 1 . . C
C60 .0649(13) .442(2) .286(2) .074(17) Uani d . 1 . . C
C61 .0381(11) .441(2) .3577(18) .046(13) Uani d . 1 . . C
H61 .0289 .4851 .3442 .055 Uiso calc R 1 . . H
C62 .0292(10) .412(2) .3977(19) .041(12) Uani d . 1 . . C
C63 .0045(11) .449(2) .417(2) .066(15) Uani d . 1 . . C
C64 .1355(16) .305(2) .515(2) .11(3) Uani d . 1 . . C
C65 .1672(11) .334(2) .553(2) .056(14) Uani d . 1 . . C
C66 .1240(13) .240(3) .538(2) .10(2) Uani d . 1 . . C
H66 .1392 .2192 .5703 .119 Uiso calc R 1 . . H
C67 .0888(14) .206(3) .510(2) .09(2) Uani d . 1 . . C
C68 .0828(10) .145(2) .5405(19) .048(13) Uani d . 1 . . C
C69 .0334(16) .105(2) .341(3) .16(4) Uani d . 1 . . C
C70 .0523(13) .156(2) .371(2) .071(17) Uani d . 1 . . C
C71 .0878(17) .128(3) .386(2) .09(2) Uani d . 1 . . C
H71 .0916 .0804 .3843 .111 Uiso calc R 1 . . H
C72 .120(2) .183(4) .407(3) .17(4) Uani d . 1 . . C
C73 .1503(13) .144(2) .416(2) .068(16) Uani d . 1 . . C
C74 .2598(9) .444(2) .5679(16) .035(11) Uani d . 1 . . C
C75 .2684(11) .427(2) .6279(17) .045(12) Uani d . 1 . . C
C76 .2537(10) .389(2) .5309(17) .037(12) Uani d . 1 . . C
H76 .2548 .3432 .5441 .044 Uiso calc R 1 . . H
C77 .2460(9) .4003(19) .4747(17) .032(11) Uani d . 1 . . C
C78 .2389(11) .335(2) .4397(17) .047(13) Uani d . 1 . . C
C79 .2983(10) .646(2) .5632(19) .043(12) Uani d . 1 . . C
C80 .3035(11) .700(2) .608(2) .062(15) Uani d . 1 . . C
C81 .3276(10) .612(2) .5629(19) .043(13) Uani d . 1 . . C
H81 .3487 .6204 .5914 .051 Uiso calc R 1 . . H
C82 .3264(10) .565(2) .5220(19) .042(12) Uani d . 1 . . C
C83 .3608(11) .5441(19) .5201(19) .047(13) Uani d . 1 . . C
C84 .1783(11) .563(2) .428(2) .047(13) Uani d . 1 . . C
C85 .1425(12) .551(3) .430(2) .074(17) Uani d . 1 . . C
C86 .1802(11) .573(2) .3763(19) .048(13) Uani d . 1 . . C
H86 .1602 .5687 .3447 .058 Uiso calc R 1 . . H
C87 .2118(12) .5894(19) .3705(18) .044(13) Uani d . 1 . . C
C88 .2098(12) .603(2) .315(2) .060(14) Uani d . 1 . . C
O1S 0 0 .5 .26(3) Uani d SU 1 . . O
C1S .017(3) -.047(5) .482(4) .21(3) Uani d U 1 . . C
C2S .019(3) -.089(5) .448(6) .28(4) Uani d U 1 . . C
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F .0171 .0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn .2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N5 Zn1 N2 . 165.2(11) yes
N5 Zn1 N3 . 111.5(11) yes
N2 Zn1 N3 . 75.4(11) yes
N5 Zn1 N4 . 76.6(11) yes
N2 Zn1 N4 . 116.6(11) yes
N3 Zn1 N4 . 95.4(11) yes
N5 Zn1 N1 . 99.2(12) yes
N2 Zn1 N1 . 74.0(11) yes
N3 Zn1 N1 . 149.1(12) yes
N4 Zn1 N1 . 95.1(11) yes
N5 Zn1 N6 . 73.9(11) yes
N2 Zn1 N6 . 92.9(11) yes
N3 Zn1 N6 . 94.1(10) yes
N4 Zn1 N6 . 150.5(11) yes
N1 Zn1 N6 . 90.9(11) yes
O2 Zn2 O3 . 95.7(11) yes
O2 Zn2 O1 . 86.6(11) yes
O3 Zn2 O1 . 99.3(11) yes
O2 Zn2 O5 . 173.5(11) yes
O3 Zn2 O5 . 85.2(11) yes
O1 Zn2 O5 . 86.9(11) yes
O2 Zn2 O4 . 88.4(11) yes
O3 Zn2 O4 . 85.7(11) yes
O1 Zn2 O4 . 173.2(11) yes
O5 Zn2 O4 . 98.1(11) yes
O2 Zn2 O6 . 98.8(11) yes
O3 Zn2 O6 . 160.3(10) yes
O1 Zn2 O6 . 94.8(11) yes
O5 Zn2 O6 . 81.8(10) yes
O4 Zn2 O6 . 81.5(12) yes
O12 Zn3 O8 . 87.5(11) yes
O12 Zn3 O7 . 175.3(11) yes
O8 Zn3 O7 . 89.2(11) yes
O12 Zn3 O11 . 86.0(11) yes
O8 Zn3 O11 . 92.2(11) yes
O7 Zn3 O11 . 90.8(11) yes
O12 Zn3 O9 . 99.6(11) yes
O8 Zn3 O9 . 169.1(11) yes
O7 Zn3 O9 . 84.0(11) yes
O11 Zn3 O9 . 96.4(11) yes
O12 Zn3 O10 . 85.8(11) yes
O8 Zn3 O10 . 87.1(11) yes
O7 Zn3 O10 . 97.4(11) yes
O11 Zn3 O10 . 171.8(12) yes
O9 Zn3 O10 . 85.3(11) yes
C59 O1 Zn2 . 127(2) ?
C62 O2 Zn2 . 126(2) ?
C64 O3 Zn2 . 124(2) ?
C67 O4 Zn2 . 130(3) ?
C72 O5 Zn2 . 131(3) ?
C70 O6 Zn2 . 120(3) ?
C74 O7 Zn3 . 124.6(19) ?
C77 O8 Zn3 . 126(2) ?
C79 O9 Zn3 . 122(2) ?
C82 O10 Zn3 . 123(2) ?
C84 O11 Zn3 . 122(2) ?
C87 O12 Zn3 . 128(2) ?
C11 N1 C1 . 121(3) ?
C11 N1 Zn1 . 116.8(19) ?
C1 N1 Zn1 . 122(2) ?
C17 N2 C13 . 122(2) ?
C17 N2 Zn1 . 117.9(18) ?
C13 N2 Zn1 . 118.9(17) ?
C18 N3 C20 . 120(2) ?
C18 N3 Zn1 . 117.2(18) ?
C20 N3 Zn1 . 122.4(17) ?
C40 N4 C30 . 119(2) ?
C40 N4 Zn1 . 113.7(18) ?
C30 N4 Zn1 . 126.2(18) ?
C42 N5 C46 . 119(2) ?
C42 N5 Zn1 . 118.7(18) ?
C46 N5 Zn1 . 122.4(19) ?
C47 N6 C49 . 119(2) ?
C47 N6 Zn1 . 113.1(18) ?
C49 N6 Zn1 . 126.8(19) ?
C6 C1 C2 . 119(4) ?
C6 C1 N1 . 122(4) ?
C2 C1 N1 . 119(4) ?
C1 C2 C3 . 118(4) ?
C1 C2 H2 . 120.8 ?
C3 C2 H2 . 120.8 ?
C4 C3 C2 . 124(4) ?
C4 C3 H3 . 118 ?
C2 C3 H3 . 118 ?
C5 C4 C3 . 116(4) ?
C5 C4 C7 . 120(4) ?
C3 C4 C7 . 124(4) ?
C4 C5 C6 . 122(4) ?
C4 C5 H5 . 119 ?
C6 C5 H5 . 119 ?
C1 C6 C5 . 121(4) ?
C1 C6 H6 . 119.6 ?
C5 C6 H6 . 119.6 ?
C4 C7 C9 . 110(3) ?
C4 C7 C8 . 107(4) ?
C9 C7 C8 . 110(4) ?
C4 C7 C10 . 111(3) ?
C9 C7 C10 . 109(4) ?
C8 C7 C10 . 110(4) ?
C7 C8 H8A . 109.5 ?
C7 C8 H8B . 109.5 ?
H8A C8 H8B . 109.5 ?
C7 C8 H8C . 109.5 ?
H8A C8 H8C . 109.5 ?
H8B C8 H8C . 109.5 ?
C7 C9 H9A . 109.5 ?
C7 C9 H9B . 109.5 ?
H9A C9 H9B . 109.5 ?
C7 C9 H9C . 109.5 ?
H9A C9 H9C . 109.5 ?
H9B C9 H9C . 109.5 ?
C7 C10 H10A . 109.5 ?
C7 C10 H10B . 109.5 ?
H10A C10 H10B . 109.5 ?
C7 C10 H10C . 109.5 ?
H10A C10 H10C . 109.5 ?
H10B C10 H10C . 109.5 ?
N1 C11 C13 . 116(3) ?
N1 C11 C12 . 126(3) ?
C13 C11 C12 . 118(4) ?
C11 C12 H12A . 109.5 ?
C11 C12 H12B . 109.5 ?
H12A C12 H12B . 109.5 ?
C11 C12 H12C . 109.5 ?
H12A C12 H12C . 109.5 ?
H12B C12 H12C . 109.5 ?
N2 C13 C14 . 121(3) ?
N2 C13 C11 . 114(3) ?
C14 C13 C11 . 125(4) ?
C13 C14 C15 . 118(4) ?
C13 C14 H14 . 121.1 ?
C15 C14 H14 . 121.1 ?
C14 C15 C16 . 120(4) ?
C14 C15 H15 . 119.9 ?
C16 C15 H15 . 119.9 ?
C17 C16 C15 . 118(4) ?
C17 C16 H16 . 120.9 ?
C15 C16 H16 . 120.9 ?
N2 C17 C16 . 120(4) ?
N2 C17 C18 . 115(3) ?
C16 C17 C18 . 125(4) ?
N3 C18 C19 . 127(3) ?
N3 C18 C17 . 114(3) ?
C19 C18 C17 . 119(3) ?
C18 C19 H19A . 109.4 ?
C18 C19 H19B . 109.5 ?
H19A C19 H19B . 109.5 ?
C18 C19 H19C . 109.5 ?
H19A C19 H19C . 109.5 ?
H19B C19 H19C . 109.5 ?
C25 C20 C21 . 117(4) ?
C25 C20 N3 . 120(3) ?
C21 C20 N3 . 123(3) ?
C20 C21 C22 . 121(4) ?
C20 C21 H21 . 119.6 ?
C22 C21 H21 . 119.6 ?
C23 C22 C21 . 123(4) ?
C23 C22 H22 . 118.7 ?
C21 C22 H22 . 118.7 ?
C22 C23 C24 . 116(4) ?
C22 C23 C26 . 124(4) ?
C24 C23 C26 . 120(4) ?
C25 C24 C23 . 122(4) ?
C25 C24 H24 . 119.1 ?
C23 C24 H24 . 119.1 ?
C24 C25 C20 . 121(4) ?
C24 C25 H25 . 119.3 ?
C20 C25 H25 . 119.3 ?
C28 C26 C23 . 110(4) ?
C28 C26 C27 . 108(4) ?
C23 C26 C27 . 112(4) ?
C28 C26 C29 . 109(4) ?
C23 C26 C29 . 108(4) ?
C27 C26 C29 . 109(4) ?
C26 C27 H27A . 109.4 ?
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 . 109.4 ?
H28A C28 H28C . 109.5 ?
H28B C28 H28C . 109.5 ?
C26 C29 H29A . 109.4 ?
C26 C29 H29B . 109.5 ?
H29A C29 H29B . 109.5 ?
C26 C29 H29C . 109.5 ?
H29A C29 H29C . 109.5 ?
H29B C29 H29C . 109.5 ?
C31 C30 C35 . 118(4) ?
C31 C30 N4 . 121(4) ?
C35 C30 N4 . 121(4) ?
C30 C31 C32 . 121(4) ?
C30 C31 H31 . 119.4 ?
C32 C31 H31 . 119.4 ?
C33 C32 C31 . 121(4) ?
C33 C32 H32 . 119.5 ?
C31 C32 H32 . 119.5 ?
C34 C33 C32 . 117(4) ?
C34 C33 C36 . 122(4) ?
C32 C33 C36 . 120(4) ?
C35 C34 C33 . 123(4) ?
C35 C34 H34 . 118.5 ?
C33 C34 H34 . 118.6 ?
C34 C35 C30 . 120(4) ?
C34 C35 H35 . 120.2 ?
C30 C35 H35 . 120.1 ?
C39 C36 C37 . 108(4) ?
C39 C36 C38 . 108(4) ?
C37 C36 C38 . 109(4) ?
C39 C36 C33 . 112(3) ?
C37 C36 C33 . 111(3) ?
C38 C36 C33 . 109(3) ?
C36 C37 H37A . 109.5 ?
C36 C37 H37B . 109.4 ?
H37A C37 H37B . 109.5 ?
C36 C37 H37C . 109.5 ?
H37A C37 H37C . 109.5 ?
H37B C37 H37C . 109.5 ?
C36 C38 H38A . 109.5 ?
C36 C38 H38B . 109.5 ?
H38A C38 H38B . 109.5 ?
C36 C38 H38C . 109.5 ?
H38A C38 H38C . 109.5 ?
H38B C38 H38C . 109.5 ?
C36 C39 H39A . 109.5 ?
C36 C39 H39B . 109.4 ?
H39A C39 H39B . 109.5 ?
C36 C39 H39C . 109.5 ?
H39A C39 H39C . 109.5 ?
H39B C39 H39C . 109.5 ?
N4 C40 C41 . 127(4) ?
N4 C40 C42 . 116(3) ?
C41 C40 C42 . 117(4) ?
C40 C41 H41A . 109.5 ?
C40 C41 H41B . 109.5 ?
H41A C41 H41B . 109.5 ?
C40 C41 H41C . 109.5 ?
H41A C41 H41C . 109.5 ?
H41B C41 H41C . 109.5 ?
N5 C42 C43 . 123(3) ?
N5 C42 C40 . 113(3) ?
C43 C42 C40 . 124(4) ?
C42 C43 C44 . 117(4) ?
C42 C43 H43 . 121.6 ?
C44 C43 H43 . 121.6 ?
C45 C44 C43 . 122(4) ?
C45 C44 H44 . 119.2 ?
C43 C44 H44 . 119.2 ?
C46 C45 C44 . 117(4) ?
C46 C45 H45 . 121.4 ?
C44 C45 H45 . 121.4 ?
N5 C46 C45 . 122(4) ?
N5 C46 C47 . 113(3) ?
C45 C46 C47 . 124(4) ?
N6 C47 C48 . 125(3) ?
N6 C47 C46 . 117(3) ?
C48 C47 C46 . 119(4) ?
C47 C48 H48A . 109.5 ?
C47 C48 H48B . 109.5 ?
H48A C48 H48B . 109.5 ?
C47 C48 H48C . 109.5 ?
H48A C48 H48C . 109.5 ?
H48B C48 H48C . 109.5 ?
C50 C49 C54 . 118(4) ?
C50 C49 N6 . 121(4) ?
C54 C49 N6 . 120(3) ?
C49 C50 C51 . 121(4) ?
C49 C50 H50 . 119.4 ?
C51 C50 H50 . 119.4 ?
C50 C51 C52 . 122(4) ?
C50 C51 H51 . 119 ?
C52 C51 H51 . 118.9 ?
C53 C52 C51 . 117(4) ?
C53 C52 C55 . 121(4) ?
C51 C52 C55 . 122(4) ?
C52 C53 C54 . 120(4) ?
C52 C53 H53 . 119.9 ?
C54 C53 H53 . 119.9 ?
C49 C54 C53 . 121(4) ?
C49 C54 H54 . 119.6 ?
C53 C54 H54 . 119.6 ?
C57 C55 C56 . 108(4) ?
C57 C55 C52 . 110(4) ?
C56 C55 C52 . 111(4) ?
C57 C55 C58 . 107(4) ?
C56 C55 C58 . 106(4) ?
C52 C55 C58 . 114(4) ?
C55 C56 H56A . 109.5 ?
C55 C56 H56B . 109.4 ?
H56A C56 H56B . 109.5 ?
C55 C56 H56C . 109.5 ?
H56A C56 H56C . 109.5 ?
H56B C56 H56C . 109.5 ?
C55 C57 H57A . 109.5 ?
C55 C57 H57B . 109.5 ?
H57A C57 H57B . 109.5 ?
C55 C57 H57C . 109.5 ?
H57A C57 H57C . 109.5 ?
H57B C57 H57C . 109.5 ?
C55 C58 H58A . 109.5 ?
C55 C58 H58B . 109.5 ?
H58A C58 H58B . 109.5 ?
C55 C58 H58C . 109.5 ?
H58A C58 H58C . 109.5 ?
H58B C58 H58C . 109.5 ?
O1 C59 C61 . 127(4) ?
O1 C59 C60 . 113(4) ?
C61 C59 C60 . 120(4) ?
F1 C60 F2 . 107(4) ?
F1 C60 F3 . 107(4) ?
F2 C60 F3 . 108(3) ?
F1 C60 C59 . 112(4) ?
F2 C60 C59 . 110(4) ?
F3 C60 C59 . 113(4) ?
C62 C61 C59 . 124(5) ?
C62 C61 H61 . 118.2 ?
C59 C61 H61 . 118.2 ?
O2 C62 C61 . 129(4) ?
O2 C62 C63 . 113(4) ?
C61 C62 C63 . 118(4) ?
F6 C63 F5 . 108(4) ?
F6 C63 F4 . 101(4) ?
F5 C63 F4 . 102(3) ?
F6 C63 C62 . 116(4) ?
F5 C63 C62 . 117(4) ?
F4 C63 C62 . 111(4) ?
O3 C64 C65 . 122(5) ?
O3 C64 C66 . 121(5) ?
C65 C64 C66 . 113(5) ?
F9 C65 F7 . 114(4) ?
F9 C65 F8 . 103(3) ?
F7 C65 F8 . 99(3) ?
F9 C65 C64 . 117(4) ?
F7 C65 C64 . 113(4) ?
F8 C65 C64 . 107(5) ?
C67 C66 C64 . 123(5) ?
C67 C66 H66 . 118.6 ?
C64 C66 H66 . 118.7 ?
O4 C67 C68 . 126(6) ?
O4 C67 C66 . 120(6) ?
C68 C67 C66 . 113(5) ?
F11 C68 F12 . 106(3) ?
F11 C68 F10 . 105(4) ?
F12 C68 F10 . 109(3) ?
F11 C68 C67 . 112(4) ?
F12 C68 C67 . 114(4) ?
F10 C68 C67 . 111(3) ?
F15 C69 F14 . 109(4) ?
F15 C69 C70 . 123(5) ?
F14 C69 C70 . 125(5) ?
F15 C69 F13 . 82(4) ?
F14 C69 F13 . 82(4) ?
C70 C69 F13 . 88(5) ?
O6 C70 C69 . 124(5) ?
O6 C70 C71 . 124(5) ?
C69 C70 C71 . 103(6) ?
C70 C71 C72 . 119(5) ?
C70 C71 H71 . 120.5 ?
C72 C71 H71 . 120.4 ?
O5 C72 C73 . 134(8) ?
O5 C72 C71 . 117(6) ?
C73 C72 C71 . 107(6) ?
F16 C73 F17 . 110(4) ?
F16 C73 F18 . 99(3) ?
F17 C73 F18 . 102(3) ?
F16 C73 C72 . 112(5) ?
F17 C73 C72 . 112(4) ?
F18 C73 C72 . 120(6) ?
O7 C74 C76 . 130(4) ?
O7 C74 C75 . 113(3) ?
C76 C74 C75 . 117(4) ?
F20 C75 F19 . 107(3) ?
F20 C75 F21 . 106(3) ?
F19 C75 F21 . 105(3) ?
F20 C75 C74 . 112(3) ?
F19 C75 C74 . 112(4) ?
F21 C75 C74 . 115(3) ?
C77 C76 C74 . 121(4) ?
C77 C76 H76 . 119.5 ?
C74 C76 H76 . 119.5 ?
O8 C77 C76 . 129(4) ?
O8 C77 C78 . 116(4) ?
C76 C77 C78 . 115(4) ?
F23 C78 F22 . 108(3) ?
F23 C78 F24 . 107(3) ?
F22 C78 F24 . 106(3) ?
F23 C78 C77 . 113(4) ?
F22 C78 C77 . 111(3) ?
F24 C78 C77 . 112(3) ?
O9 C79 C81 . 127(4) ?
O9 C79 C80 . 116(4) ?
C81 C79 C80 . 116(4) ?
F26 C80 F25 . 109(3) ?
F26 C80 F27 . 106(4) ?
F25 C80 F27 . 107(3) ?
F26 C80 C79 . 116(4) ?
F25 C80 C79 . 110(4) ?
F27 C80 C79 . 110(3) ?
C82 C81 C79 . 122(4) ?
C82 C81 H81 . 119.1 ?
C79 C81 H81 . 119.1 ?
O10 C82 C81 . 129(4) ?
O10 C82 C83 . 116(4) ?
C81 C82 C83 . 115(4) ?
F28 C83 F29 . 108(3) ?
F28 C83 F30 . 107(3) ?
F29 C83 F30 . 106(3) ?
F28 C83 C82 . 115(4) ?
F29 C83 C82 . 109(3) ?
F30 C83 C82 . 112(3) ?
O11 C84 C86 . 130(4) ?
O11 C84 C85 . 113(4) ?
C86 C84 C85 . 117(4) ?
F32 C85 F31 . 110(4) ?
F32 C85 F33 . 107(4) ?
F31 C85 F33 . 106(4) ?
F32 C85 C84 . 111(4) ?
F31 C85 C84 . 113(4) ?
F33 C85 C84 . 110(4) ?
C84 C86 C87 . 121(4) ?
C84 C86 H86 . 119.6 ?
C87 C86 H86 . 119.7 ?
O12 C87 C86 . 125(4) ?
O12 C87 C88 . 120(4) ?
C86 C87 C88 . 115(4) ?
F35 C88 F34 . 105(3) ?
F35 C88 F36 . 101(4) ?
F34 C88 F36 . 99(4) ?
F35 C88 C87 . 114(4) ?
F34 C88 C87 . 121(4) ?
F36 C88 C87 . 114(4) ?
C1S O1S C1S 5_556 180(9) ?
C2S C1S O1S . 152(10) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 N5 . 2.03(3) yes
Zn1 N2 . 2.06(3) yes
Zn1 N3 . 2.15(3) yes
Zn1 N4 . 2.19(3) yes
Zn1 N1 . 2.20(3) yes
Zn1 N6 . 2.31(3) yes
Zn2 O2 . 2.06(3) yes
Zn2 O3 . 2.06(3) yes
Zn2 O1 . 2.07(3) yes
Zn2 O5 . 2.07(3) yes
Zn2 O4 . 2.07(3) yes
Zn2 O6 . 2.13(3) yes
Zn3 O12 . 2.03(3) yes
Zn3 O8 . 2.06(3) yes
Zn3 O7 . 2.06(3) yes
Zn3 O11 . 2.07(3) yes
Zn3 O9 . 2.07(3) yes
Zn3 O10 . 2.10(3) yes
F1 C60 . 1.30(6) ?
F2 C60 . 1.32(5) ?
F3 C60 . 1.34(5) ?
F4 C63 . 1.30(5) ?
F5 C63 . 1.27(5) ?
F6 C63 . 1.26(5) ?
F7 C65 . 1.27(5) ?
F8 C65 . 1.35(5) ?
F9 C65 . 1.26(5) ?
F10 C68 . 1.30(5) ?
F11 C68 . 1.26(4) ?
F12 C68 . 1.27(5) ?
F13 C69 . 1.77(9) ?
F14 C69 . 1.33(5) ?
F15 C69 . 1.26(5) ?
F16 C73 . 1.29(6) ?
F17 C73 . 1.30(5) ?
F18 C73 . 1.32(5) ?
F19 C75 . 1.33(4) ?
F20 C75 . 1.29(5) ?
F21 C75 . 1.35(4) ?
F22 C78 . 1.32(5) ?
F23 C78 . 1.31(5) ?
F24 C78 . 1.32(4) ?
F25 C80 . 1.30(5) ?
F26 C80 . 1.29(5) ?
F27 C80 . 1.33(5) ?
F28 C83 . 1.32(5) ?
F29 C83 . 1.33(4) ?
F30 C83 . 1.33(4) ?
F31 C85 . 1.33(5) ?
F32 C85 . 1.27(5) ?
F33 C85 . 1.35(6) ?
F34 C88 . 1.25(5) ?
F35 C88 . 1.23(5) ?
F36 C88 . 1.26(5) ?
O1 C59 . 1.26(5) ?
O2 C62 . 1.25(4) ?
O3 C64 . 1.21(5) ?
O4 C67 . 1.08(5) ?
O5 C72 . 1.08(7) ?
O6 C70 . 1.24(5) ?
O7 C74 . 1.25(4) ?
O8 C77 . 1.24(4) ?
O9 C79 . 1.23(4) ?
O10 C82 . 1.23(5) ?
O11 C84 . 1.24(5) ?
O12 C87 . 1.23(5) ?
N1 C11 . 1.24(4) ?
N1 C1 . 1.44(4) ?
N2 C17 . 1.31(4) ?
N2 C13 . 1.33(4) ?
N3 C18 . 1.27(4) ?
N3 C20 . 1.42(4) ?
N4 C40 . 1.27(4) ?
N4 C30 . 1.43(4) ?
N5 C42 . 1.33(4) ?
N5 C46 . 1.35(4) ?
N6 C47 . 1.28(4) ?
N6 C49 . 1.41(4) ?
C1 C6 . 1.34(5) ?
C1 C2 . 1.36(5) ?
C2 C3 . 1.38(5) ?
C2 H2 . .95 ?
C3 C4 . 1.35(5) ?
C3 H3 . .95 ?
C4 C5 . 1.35(5) ?
C4 C7 . 1.53(5) ?
C5 C6 . 1.39(5) ?
C5 H5 . .95 ?
C6 H6 . .95 ?
C7 C9 . 1.53(6) ?
C7 C8 . 1.54(6) ?
C7 C10 . 1.55(5) ?
C8 H8A . .98 ?
C8 H8B . .98 ?
C8 H8C . .98 ?
C9 H9A . .98 ?
C9 H9B . .98 ?
C9 H9C . .98 ?
C10 H10A . .98 ?
C10 H10B . .98 ?
C10 H10C . .98 ?
C11 C13 . 1.48(5) ?
C11 C12 . 1.50(5) ?
C12 H12A . .98 ?
C12 H12B . .98 ?
C12 H12C . .98 ?
C13 C14 . 1.38(5) ?
C14 C15 . 1.38(5) ?
C14 H14 . .95 ?
C15 C16 . 1.39(5) ?
C15 H15 . .95 ?
C16 C17 . 1.39(5) ?
C16 H16 . .95 ?
C17 C18 . 1.50(5) ?
C18 C19 . 1.50(5) ?
C19 H19A . .98 ?
C19 H19B . .98 ?
C19 H19C . .98 ?
C20 C25 . 1.37(5) ?
C20 C21 . 1.37(5) ?
C21 C22 . 1.38(5) ?
C21 H21 . .95 ?
C22 C23 . 1.37(5) ?
C22 H22 . .95 ?
C23 C24 . 1.40(5) ?
C23 C26 . 1.53(5) ?
C24 C25 . 1.37(6) ?
C24 H24 . .95 ?
C25 H25 . .95 ?
C26 C28 . 1.52(6) ?
C26 C27 . 1.54(6) ?
C26 C29 . 1.57(6) ?
C27 H27A . .98 ?
C27 H27B . .98 ?
C27 H27C . .98 ?
C28 H28A . .98 ?
C28 H28B . .98 ?
C28 H28C . .98 ?
C29 H29A . .98 ?
C29 H29B . .98 ?
C29 H29C . .98 ?
C30 C31 . 1.37(5) ?
C30 C35 . 1.40(5) ?
C31 C32 . 1.38(5) ?
C31 H31 . .95 ?
C32 C33 . 1.37(5) ?
C32 H32 . .95 ?
C33 C34 . 1.37(5) ?
C33 C36 . 1.54(5) ?
C34 C35 . 1.36(5) ?
C34 H34 . .95 ?
C35 H35 . .95 ?
C36 C39 . 1.52(6) ?
C36 C37 . 1.52(5) ?
C36 C38 . 1.53(5) ?
C37 H37A . .98 ?
C37 H37B . .98 ?
C37 H37C . .98 ?
C38 H38A . .98 ?
C38 H38B . .98 ?
C38 H38C . .98 ?
C39 H39A . .98 ?
C39 H39B . .98 ?
C39 H39C . .98 ?
C40 C41 . 1.50(5) ?
C40 C42 . 1.52(5) ?
C41 H41A . .98 ?
C41 H41B . .98 ?
C41 H41C . .98 ?
C42 C43 . 1.38(5) ?
C43 C44 . 1.38(5) ?
C43 H43 . .95 ?
C44 C45 . 1.38(5) ?
C44 H44 . .95 ?
C45 C46 . 1.37(5) ?
C45 H45 . .95 ?
C46 C47 . 1.50(5) ?
C47 C48 . 1.50(5) ?
C48 H48A . .98 ?
C48 H48B . .98 ?
C48 H48C . .98 ?
C49 C50 . 1.37(5) ?
C49 C54 . 1.37(5) ?
C50 C51 . 1.37(6) ?
C50 H50 . .95 ?
C51 C52 . 1.39(6) ?
C51 H51 . .95 ?
C52 C53 . 1.38(5) ?
C52 C55 . 1.51(5) ?
C53 C54 . 1.42(5) ?
C53 H53 . .95 ?
C54 H54 . .95 ?
C55 C57 . 1.50(6) ?
C55 C56 . 1.51(6) ?
C55 C58 . 1.55(6) ?
C56 H56A . .98 ?
C56 H56B . .98 ?
C56 H56C . .98 ?
C57 H57A . .98 ?
C57 H57B . .98 ?
C57 H57C . .98 ?
C58 H58A . .98 ?
C58 H58B . .98 ?
C58 H58C . .98 ?
C59 C61 . 1.38(6) ?
C59 C60 . 1.53(7) ?
C61 C62 . 1.36(6) ?
C61 H61 . .95 ?
C62 C63 . 1.49(6) ?
C64 C65 . 1.47(6) ?
C64 C66 . 1.55(8) ?
C66 C67 . 1.54(7) ?
C66 H66 . .95 ?
C67 C68 . 1.51(6) ?
C69 C70 . 1.34(6) ?
C70 C71 . 1.50(7) ?
C71 C72 . 1.65(10) ?
C71 H71 . .95 ?
C72 C73 . 1.42(6) ?
C74 C76 . 1.41(5) ?
C74 C75 . 1.53(6) ?
C76 C77 . 1.41(6) ?
C76 H76 . .95 ?
C77 C78 . 1.53(5) ?
C79 C81 . 1.41(5) ?
C79 C80 . 1.54(6) ?
C81 C82 . 1.39(6) ?
C81 H81 . .95 ?
C82 C83 . 1.53(6) ?
C84 C86 . 1.40(6) ?
C84 C85 . 1.55(6) ?
C86 C87 . 1.43(6) ?
C86 H86 . .95 ?
C87 C88 . 1.47(6) ?
O1S C1S . 1.35(12) ?
O1S C1S 5_556 1.35(12) ?
C1S C2S . 1.24(16) ?
