#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:41:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180444 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/13/7211357.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7211357
loop_
_publ_author_name
'Constable, Edwin C.'
'Housecroft, Catherine E.'
'Vujovic, Srboljub'
'Zampese, Jennifer A.'
'Crochet, Aurélien'
'Batten, Stuart R.'
_publ_section_title
;
 Do perfluoroarene⋯arene and C--H⋯F interactions make a
 difference to the structures of
 4,2′:6′,4′′-terpyridine-based coordination
 polymers?
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              10068
_journal_paper_doi               10.1039/c3ce41384e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C128 H86 F20 N12 O20 Zn5, 11(H2 O)'
_chemical_formula_sum            'C128 H108 F20 N12 O31 Zn5'
_chemical_formula_weight         3017.26
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 129.465(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   39.181(2)
_cell_length_b                   16.5180(9)
_cell_length_c                   25.5638(14)
_cell_measurement_reflns_used    6260
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      67.21
_cell_measurement_theta_min      3.05
_cell_volume                     12772.7(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            40226
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.993
_diffrn_reflns_theta_min         2.922
_exptl_absorpt_coefficient_mu    2.019
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_description       plate
_exptl_crystal_F_000             6064
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.105
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.484(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1879
_refine_ls_number_reflns         20471
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[σ²(Fo²)+(0.1262P)²+15.8056P] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1802
_refine_ls_wR_factor_ref         0.2057
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                15051
_reflns_number_total             20471
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3ce41384e.txt
_cod_data_source_block           sv64
_cod_original_cell_volume        12772.9(13)
_cod_database_code               7211357
#BEGIN Tags that were not found in dictionaries:
_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. 
;
_shelx_estimated_absorpt_t_min   0.713
_shelx_estimated_absorpt_t_max   0.980
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
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'
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
Zn1 Zn 0.22797(2) -0.05729(3) -0.22812(2) 0.05144(12) Uani 1 1 d . . . . .
Zn2 Zn 0.36683(2) 0.02240(2) -0.07174(2) 0.03880(10) Uani 1 1 d . . . . .
Zn3 Zn 0.49147(2) -0.00309(3) 0.06853(2) 0.04001(7) Uani 1 1 d . . . . .
Zn4 Zn 0.61810(2) -0.02640(2) 0.21218(2) 0.03990(9) Uani 1 1 d . . . . .
N4 N 0.48159(6) 0.06886(13) 0.12665(9) 0.0407(6) Uani 1 1 d . . . . .
N5 N 0.43324(5) 0.17048(12) 0.25541(8) 0.0312(6) Uani 1 1 d . . . . .
N6 N 0.37712(7) 0.05820(14) 0.36968(9) 0.0422(7) Uani 1 1 d . . . . .
N7 N 0.60782(5) 0.05424(13) 0.26861(8) 0.0408(6) Uani 1 1 d . . . . .
N8 N 0.55557(5) 0.16869(14) 0.38853(8) 0.0345(6) Uani 1 1 d . . . . .
N9 N 0.50126(5) 0.07125(13) 0.50968(8) 0.0370(6) Uani 1 1 d . . . . .
F6 F 0.48031(6) 0.69225(10) 0.22044(8) 0.0653(7) Uani 1 1 d . . . . .
F7 F 0.48426(9) 0.85503(12) 0.22562(9) 0.1064(11) Uani 1 1 d . . . . .
F8 F 0.45274(9) 0.93759(11) 0.27535(10) 0.1193(11) Uani 1 1 d . U . . .
F9 F 0.40987(8) 0.85814(13) 0.31366(9) 0.1451(9) Uani 1 1 d . U . . .
F10 F 0.40469(7) 0.69781(12) 0.30956(8) 0.0935(8) Uani 1 1 d . . . . .
F11 F 0.60181(6) 0.69466(12) 0.34928(8) 0.0757(7) Uani 1 1 d . . . . .
F12 F 0.60429(7) 0.85479(13) 0.35153(9) 0.0998(8) Uani 1 1 d . . . . .
F13 F 0.56791(8) 0.93818(12) 0.39690(10) 0.1033(9) Uani 1 1 d . . . . .
F14 F 0.52419(7) 0.85552(13) 0.43345(9) 0.0974(8) Uani 1 1 d . . . . .
F15 F 0.52371(6) 0.69636(11) 0.43337(8) 0.0650(6) Uani 1 1 d . . . . .
C28 C 0.49190(6) 0.14358(16) 0.13951(10) 0.0352(7) Uani 1 1 d . . . . .
H28A H 0.5078 0.1659 0.1264 0.042 Uiso 1 1 calc R U . . .
C29 C 0.48190(7) 0.19508(15) 0.17090(10) 0.0366(7) Uani 1 1 d . . . . .
H29A H 0.4896 0.2508 0.1771 0.044 Uiso 1 1 calc R U . . .
C30 C 0.45978(7) 0.16225(16) 0.19366(11) 0.0381(8) Uani 1 1 d . . . . .
C31 C 0.45044(7) 0.08120(16) 0.18308(10) 0.0418(7) Uani 1 1 d . . . . .
H31A H 0.4363 0.0557 0.1981 0.050 Uiso 1 1 calc R U . . .
C32 C 0.46189(7) 0.03631(16) 0.15002(10) 0.0460(7) Uani 1 1 d . . . . .
H32A H 0.4555 -0.0200 0.1436 0.055 Uiso 1 1 calc R U . . .
C33 C 0.44573(6) 0.21141(14) 0.22597(10) 0.0304(7) Uani 1 1 d . . . . .
C34 C 0.44834(6) 0.29571(16) 0.22766(10) 0.0340(7) Uani 1 1 d . . . . .
H34A H 0.4584 0.3234 0.2072 0.041 Uiso 1 1 calc R U . . .
C35 C 0.43584(7) 0.33825(15) 0.26000(9) 0.0311(7) Uani 1 1 d . . . . .
C36 C 0.41948(7) 0.29460(16) 0.28641(11) 0.0387(8) Uani 1 1 d . . . . .
H36A H 0.4085 0.3219 0.3057 0.046 Uiso 1 1 calc R U . . .
C37 C 0.41945(6) 0.21128(15) 0.28417(9) 0.0317(7) Uani 1 1 d . . . . .
C38 C 0.39855(8) 0.03148(17) 0.34918(11) 0.0527(8) Uani 1 1 d . . . . .
H38A H 0.4049 -0.0248 0.3542 0.063 Uiso 1 1 calc R U . . .
C39 C 0.41217(8) 0.07610(18) 0.32191(11) 0.0486(8) Uani 1 1 d . . . . .
H39A H 0.4274 0.0519 0.3083 0.058 Uiso 1 1 calc R U . . .
C40 C 0.40352(7) 0.15888(16) 0.31390(10) 0.0349(7) Uani 1 1 d . . . . .
C41 C 0.38156(7) 0.19006(15) 0.33497(10) 0.0345(7) Uani 1 1 d . . . . .
H41A H 0.3750 0.2463 0.3300 0.041 Uiso 1 1 calc R U . . .
C42 C 0.36891(6) 0.13988(15) 0.36342(9) 0.0323(7) Uani 1 1 d . . . . .
H42A H 0.3543 0.1623 0.3788 0.039 Uiso 1 1 calc R U . . .
C43 C 0.43698(7) 0.42959(16) 0.26125(11) 0.0409(8) Uani 1 1 d . . . . .
C44 C 0.42797(7) 0.47351(16) 0.20638(11) 0.0388(8) Uani 1 1 d . . . . .
H44A H 0.4213 0.4449 0.1687 0.047 Uiso 1 1 calc R U . . .
C45 C 0.42854(8) 0.55576(16) 0.20615(11) 0.0434(8) Uani 1 1 d . . . . .
H45A H 0.4201 0.5848 0.1674 0.052 Uiso 1 1 calc R U . . .
C46 C 0.44182(8) 0.59648(16) 0.26415(11) 0.0433(9) Uani 1 1 d . . . . .
C47 C 0.45127(9) 0.55508(17) 0.31823(12) 0.0528(10) Uani 1 1 d . . . . .
H47A H 0.4599 0.5838 0.3572 0.063 Uiso 1 1 calc R U . . .
C48 C 0.44835(9) 0.47105(17) 0.31650(11) 0.0500(9) Uani 1 1 d . . . . .
H48A H 0.4543 0.4425 0.3538 0.060 Uiso 1 1 calc R U . . .
C49 C 0.44210(11) 0.68895(19) 0.26546(12) 0.0689(12) Uani 1 1 d . . . . .
C50 C 0.46210(12) 0.73094(17) 0.24373(13) 0.0662(13) Uani 1 1 d . . . . .
C51 C 0.46644(14) 0.8120(2) 0.24636(15) 0.0855(15) Uani 1 1 d . . . . .
C52 C 0.45091(14) 0.8554(2) 0.27209(16) 0.0880(15) Uani 1 1 d . . . . .
C53 C 0.43087(14) 0.8172(2) 0.29337(15) 0.1007(16) Uani 1 1 d . . . . .
C54 C 0.42791(11) 0.73483(18) 0.29079(13) 0.0606(12) Uani 1 1 d . . . . .
C55 C 0.62055(7) 0.12919(18) 0.28395(11) 0.0423(8) Uani 1 1 d . . . . .
H55A H 0.6395 0.1485 0.2756 0.051 Uiso 1 1 calc R U . . .
C56 C 0.60898(7) 0.18281(17) 0.31122(10) 0.0362(7) Uani 1 1 d . . . . .
H56A H 0.6186 0.2375 0.3187 0.043 Uiso 1 1 calc R U . . .
C57 C 0.58298(6) 0.15700(14) 0.32803(10) 0.0315(7) Uani 1 1 d . . . . .
C58 C 0.57192(8) 0.07706(17) 0.31640(12) 0.0554(8) Uani 1 1 d . . . . .
H58A H 0.5560 0.0551 0.3296 0.066 Uiso 1 1 calc R U . . .
C59 C 0.58321(8) 0.02615(18) 0.28574(11) 0.0547(8) Uani 1 1 d . . . . .
H59A H 0.5737 -0.0286 0.2767 0.066 Uiso 1 1 calc R U . . .
C60 C 0.57037(6) 0.20721(15) 0.36022(9) 0.0310(7) Uani 1 1 d . . . . .
C61 C 0.57186(6) 0.29377(13) 0.35979(9) 0.0280(6) Uani 1 1 d . . . . .
H61A H 0.5813 0.3207 0.3381 0.034 Uiso 1 1 calc R U . . .
C62 C 0.55955(6) 0.33758(16) 0.39100(11) 0.0336(7) Uani 1 1 d . . . . .
C63 C 0.54361(7) 0.29663(15) 0.41876(10) 0.0352(7) Uani 1 1 d . . . . .
H63A H 0.5343 0.3258 0.4398 0.042 Uiso 1 1 calc R U . . .
C64 C 0.54126(6) 0.21163(15) 0.41562(10) 0.0344(7) Uani 1 1 d . . . . .
C65 C 0.52020(8) 0.03835(16) 0.48598(11) 0.0493(8) Uani 1 1 d . . . . .
H65A H 0.5245 -0.0186 0.4900 0.059 Uiso 1 1 calc R U . . .
C66 C 0.53365(7) 0.08016(17) 0.45690(11) 0.0455(8) Uani 1 1 d . . . . .
H66A H 0.5483 0.0535 0.4432 0.055 Uiso 1 1 calc R U . . .
C67 C 0.52567(6) 0.16486(14) 0.44699(9) 0.0286(6) Uani 1 1 d . . . . .
C68 C 0.50558(6) 0.20003(16) 0.46927(10) 0.0355(7) Uani 1 1 d . . . . .
H68A H 0.4994 0.2564 0.4627 0.043 Uiso 1 1 calc R U . . .
C69 C 0.49421(7) 0.15486(15) 0.50119(11) 0.0369(7) Uani 1 1 d . . . . .
H69A H 0.4813 0.1810 0.5179 0.044 Uiso 1 1 calc R U . . .
C70 C 0.56009(8) 0.42747(16) 0.39120(11) 0.0398(8) Uani 1 1 d . . . . .
C71 C 0.55034(8) 0.46864(17) 0.33513(12) 0.0466(9) Uani 1 1 d . . . . .
H71A H 0.5426 0.4392 0.2970 0.056 Uiso 1 1 calc R U . . .
C72 C 0.55209(8) 0.55324(17) 0.33565(11) 0.0472(9) Uani 1 1 d . . . . .
H72A H 0.5464 0.5810 0.2983 0.057 Uiso 1 1 calc R U . . .
C73 C 0.56221(8) 0.59789(17) 0.39107(12) 0.0467(9) Uani 1 1 d . . . . .
C74 C 0.57055(8) 0.55436(17) 0.44501(11) 0.0422(8) Uani 1 1 d . . . . .
H74A H 0.5771 0.5832 0.4826 0.051 Uiso 1 1 calc R U . . .
C75 C 0.56958(7) 0.46941(15) 0.44557(10) 0.0334(7) Uani 1 1 d . . . . .
H75A H 0.5754 0.4413 0.4829 0.040 Uiso 1 1 calc R U . . .
C76 C 0.56246(11) 0.68733(18) 0.39195(14) 0.0647(12) Uani 1 1 d . . . . .
C77 C 0.58328(9) 0.73005(17) 0.37026(13) 0.0533(10) Uani 1 1 d . . . . .
C78 C 0.58354(11) 0.81534(19) 0.37061(12) 0.0715(11) Uani 1 1 d . . . . .
C79 C 0.56501(11) 0.85788(18) 0.39247(14) 0.0634(12) Uani 1 1 d . . . . .
C80 C 0.54399(11) 0.81738(19) 0.41291(13) 0.0682(11) Uani 1 1 d . . . . .
C81 C 0.54455(10) 0.7319(2) 0.41419(12) 0.0555(10) Uani 1 1 d . . . . .
O1 O 0.16222(13) -0.0737(5) -0.3106(2) 0.122(3) Uani 0.509(4) 1 d D . P A 1
O2 O 0.09429(19) -0.0764(5) -0.3610(3) 0.131(4) Uani 0.509(4) 1 d D . P A 1
C109 C 0.13206(13) -0.0875(4) -0.3083(2) 0.0589(18) Uani 0.509(4) 1 d D U P A 1
C110 C 0.13764(15) -0.1138(5) -0.2443(2) 0.073(2) Uani 0.509(4) 1 d D U P A 1
H11Z H 0.1095 -0.1066 -0.2532 0.109 Uiso 0.509(4) 1 calc R U P A 1
H11Y H 0.1605 -0.0805 -0.2055 0.109 Uiso 0.509(4) 1 calc R U P A 1
H11X H 0.1464 -0.1709 -0.2342 0.109 Uiso 0.509(4) 1 calc R U P A 1
O1' O 0.16759(12) -0.0717(3) -0.3012(3) 0.078(2) Uani 0.491(4) 1 d D . P A 2
O2' O 0.09309(11) -0.0781(4) -0.39571(15) 0.0768(17) Uani 0.491(4) 1 d D . P A
2
C10' C 0.12715(12) -0.0787(5) -0.33720(18) 0.0568(16) Uani 0.491(4) 1 d D U P A
2
C11' C 0.1290(2) -0.0803(8) -0.2756(3) 0.104(4) Uani 0.491(4) 1 d D U P A 2
H11W H 0.1292 -0.1366 -0.2633 0.156 Uiso 0.491(4) 1 calc R U P A 2
H11V H 0.1031 -0.0524 -0.2866 0.156 Uiso 0.491(4) 1 calc R U P A 2
H11U H 0.1560 -0.0530 -0.2374 0.156 Uiso 0.491(4) 1 calc R U P A 2
O3 O 0.23949(7) -0.05904(19) -0.13958(11) 0.0797(10) Uani 1 1 d . . . . .
O4 O 0.25940(7) -0.18069(15) -0.14196(10) 0.0706(8) Uani 1 1 d . . . . .
C111 C 0.25518(8) -0.12601(19) -0.11293(13) 0.0521(9) Uani 1 1 d . . . . .
C112 C 0.27224(10) -0.1399(2) -0.04148(14) 0.0668(12) Uani 1 1 d . . . . .
H11T H 0.2597 -0.0991 -0.0301 0.100 Uiso 1 1 calc R U . . .
H11S H 0.3046 -0.1355 -0.0098 0.100 Uiso 1 1 calc R U . . .
H11R H 0.2635 -0.1940 -0.0381 0.100 Uiso 1 1 calc R U . . .
O5 O 0.23319(5) 0.06012(13) -0.24250(8) 0.0495(7) Uani 1 1 d . . . . .
O6 O 0.30185(5) 0.02835(11) -0.15678(8) 0.0414(6) Uani 1 1 d . . . . .
C113 C 0.27371(8) 0.0810(2) -0.19639(12) 0.0570(9) Uani 1 1 d . . . . .
C114 C 0.28457(15) 0.1666(2) -0.1895(2) 0.093(2) Uani 1 1 d . . . . .
H11G H 0.3031 0.1821 -0.1416 0.140 Uiso 1 1 calc R U . . .
H11H H 0.2573 0.1986 -0.2157 0.140 Uiso 1 1 calc R U . . .
H11I H 0.3007 0.1767 -0.2064 0.140 Uiso 1 1 calc R U . . .
O7 O 0.35934(5) -0.08198(12) -0.03137(7) 0.0446(5) Uani 1 1 d . . . . .
O8 O 0.42590(5) -0.04625(11) 0.01638(8) 0.0420(5) Uani 1 1 d . . . . .
C115 C 0.39881(7) -0.09685(17) 0.00874(10) 0.0395(7) Uani 1 1 d . . . . .
C116 C 0.41539(9) -0.17714(17) 0.04355(13) 0.0576(10) Uani 1 1 d . . . . .
H11J H 0.3970 -0.1960 0.0547 0.086 Uiso 1 1 calc R U . . .
H11K H 0.4461 -0.1716 0.0853 0.086 Uiso 1 1 calc R U . . .
H11L H 0.4140 -0.2164 0.0135 0.086 Uiso 1 1 calc R U . . .
O9 O 0.39576(5) 0.11684(11) -0.07773(8) 0.0422(5) Uani 1 1 d . . . . .
O10 O 0.46861(5) 0.09497(12) 0.00057(8) 0.0502(6) Uani 1 1 d . . . . .
C117 C 0.43468(7) 0.13710(15) -0.04155(11) 0.0427(8) Uani 1 1 d . . . . .
C118 C 0.44576(8) 0.22670(18) -0.04427(13) 0.0511(9) Uani 1 1 d . . . . .
H11M H 0.4209 0.2510 -0.0874 0.077 Uiso 1 1 calc R U . . .
H11N H 0.4723 0.2286 -0.0403 0.077 Uiso 1 1 calc R U . . .
H11O H 0.4510 0.2570 -0.0068 0.077 Uiso 1 1 calc R U . . .
O11 O 0.51571(5) -0.09922(12) 0.13718(8) 0.0482(6) Uani 1 1 d . . . . .
O12 O 0.58752(5) -0.12163(12) 0.21613(8) 0.0506(6) Uani 1 1 d . . . . .
C119 C 0.54667(7) -0.14414(17) 0.17645(10) 0.0420(7) Uani 1 1 d . . . . .
C120 C 0.53911(10) -0.2305(2) 0.17989(16) 0.0801(12) Uani 1 1 d . . . . .
H12Z H 0.5228 -0.2363 0.1969 0.120 Uiso 1 1 calc R U . . .
H12Y H 0.5676 -0.2584 0.2105 0.120 Uiso 1 1 calc R U . . .
H12X H 0.5219 -0.2544 0.1345 0.120 Uiso 1 1 calc R U . . .
O13 O 0.55712(5) 0.04009(11) 0.12172(7) 0.0419(5) Uani 1 1 d . . . . .
O14 O 0.62434(5) 0.07918(12) 0.17115(7) 0.0459(6) Uani 1 1 d . . . . .
C121 C 0.58306(7) 0.09434(16) 0.12955(10) 0.0410(7) Uani 1 1 d . . . . .
C122 C 0.56805(8) 0.17365(17) 0.09281(12) 0.0462(9) Uani 1 1 d . . . . .
H12D H 0.5509 0.1640 0.0442 0.069 Uiso 1 1 calc R U . . .
H12E H 0.5939 0.2072 0.1097 0.069 Uiso 1 1 calc R U . . .
H12F H 0.5495 0.2016 0.1005 0.069 Uiso 1 1 calc R U . . .
Zn5 Zn 0.76353(2) 0.04757(3) 0.37824(2) 0.05742(13) Uani 1 1 d . . . . .
O15 O 0.74934(7) -0.06491(12) 0.38548(10) 0.0590(8) Uani 1 1 d . . . . .
O16 O 0.68330(5) -0.03176(12) 0.29430(8) 0.0463(6) Uani 1 1 d . . . . .
C123 C 0.70995(9) -0.08116(17) 0.33800(12) 0.0472(10) Uani 1 1 d . . . . .
C124 C 0.69386(12) -0.1699(2) 0.33466(18) 0.0714(15) Uani 1 1 d . . . . .
H12G H 0.6631 -0.1685 0.3168 0.107 Uiso 1 1 calc R U . . .
H12H H 0.7126 -0.1935 0.3802 0.107 Uiso 1 1 calc R U . . .
H12I H 0.6959 -0.2030 0.3048 0.107 Uiso 1 1 calc R U . . .
O18 O 0.7804(2) -0.0385(4) 0.2779(4) 0.191(5) Uani 0.543(4) 1 d D U P B 1
O17 O 0.74872(9) 0.0715(3) 0.28931(13) 0.0642(11) Uani 0.543(4) 1 d D U P B 1
C127 C 0.76412(17) 0.0323(4) 0.2698(2) 0.090(3) Uani 0.543(4) 1 d D U P B 1
C128 C 0.74861(16) 0.0693(6) 0.2036(2) 0.1030(10) Uani 0.543(4) 1 d D U P B 1
H12J H 0.7281 0.1139 0.1910 0.155 Uiso 0.543(4) 1 calc R U P B 1
H12K H 0.7335 0.0280 0.1680 0.155 Uiso 0.543(4) 1 calc R U P B 1
H12L H 0.7741 0.0900 0.2090 0.155 Uiso 0.543(4) 1 calc R U P B 1
O18' O 0.7792(2) -0.0112(4) 0.3042(3) 0.100(3) Uani 0.457(4) 1 d D U P B 2
O17' O 0.75263(13) 0.1068(4) 0.30455(17) 0.0737(16) Uani 0.457(4) 1 d D U P B 2
C12' C 0.75938(18) 0.0574(3) 0.2761(3) 0.078(3) Uani 0.457(4) 1 d D U P B 2
C13' C 0.73063(19) 0.1118(5) 0.2032(2) 0.1121(13) Uani 0.457(4) 1 d D U P B 2
H13A H 0.7494 0.1551 0.2077 0.168 Uiso 0.457(4) 1 calc R U P B 2
H13B H 0.7044 0.1355 0.1942 0.168 Uiso 0.457(4) 1 calc DR U P B 2
H13C H 0.7214 0.0762 0.1656 0.168 Uiso 0.457(4) 1 calc R U P B 2
O19 O 0.82424(7) 0.0594(3) 0.46234(12) 0.1050(14) Uani 1 1 d . . . . .
O20 O 0.89599(11) 0.0792(3) 0.54117(18) 0.1348(19) Uani 1 1 d . . . . .
C125 C 0.8596(2) 0.0770(3) 0.4768(2) 0.126(3) Uani 1 1 d . U . . .
C126 C 0.86380(16) 0.1040(4) 0.4247(3) 0.164(3) Uani 1 1 d . U . . .
H12M H 0.8783 0.0615 0.4184 0.247 Uiso 1 1 calc R U . . .
H12N H 0.8815 0.1537 0.4403 0.247 Uiso 1 1 calc R U . . .
H12O H 0.8343 0.1144 0.3816 0.247 Uiso 1 1 calc R U . . .
N12 N 0.62913(6) 0.10171(14) 0.65304(9) 0.0427(7) Uani 1 1 d . . . . .
N11 N 0.67843(6) 0.21248(14) 0.52871(9) 0.0410(7) Uani 1 1 d . . . . .
N10 N 0.73547(6) 0.11511(13) 0.40930(9) 0.0387(7) Uani 1 1 d . . . . .
F16 F 0.63236(4) 0.73495(11) 0.56110(7) 0.0611(5) Uani 1 1 d . . . . .
F17 F 0.62563(6) 0.89557(13) 0.55239(9) 0.1018(7) Uani 1 1 d . . . . .
F18 F 0.66578(7) 0.98149(13) 0.51462(11) 0.1203(8) Uani 1 1 d . . . . .
F19 F 0.71508(5) 0.90293(13) 0.48929(10) 0.0933(7) Uani 1 1 d . . . . .
F20 F 0.72326(5) 0.74324(12) 0.50047(9) 0.0884(6) Uani 1 1 d . . . . .
C96 C 0.61778(8) 0.1799(2) 0.63952(12) 0.0567(9) Uani 1 1 d . . . . .
H96A H 0.6020 0.2024 0.6528 0.068 Uiso 1 1 calc R U . . .
C95 C 0.62757(7) 0.22935(18) 0.60765(11) 0.0500(8) Uani 1 1 d . . . . .
H95A H 0.6180 0.2841 0.5983 0.060 Uiso 1 1 calc R U . . .
C94 C 0.65141(7) 0.19908(16) 0.58925(10) 0.0362(7) Uani 1 1 d . . . . .
C93 C 0.66534(10) 0.1210(2) 0.60655(15) 0.0822(11) Uani 1 1 d . . . . .
H93A H 0.6833 0.0979 0.5975 0.099 Uiso 1 1 calc R U . . .
C92 C 0.65318(8) 0.07675(17) 0.63694(11) 0.0735(8) Uani 1 1 d . . . . .
H92A H 0.6630 0.0222 0.6477 0.088 Uiso 1 1 calc R U . . .
C91 C 0.66495(6) 0.25246(16) 0.55739(10) 0.0359(7) Uani 1 1 d . . . . .
C90 C 0.66348(7) 0.33599(17) 0.55857(11) 0.0381(8) Uani 1 1 d . . . . .
H90A H 0.6519 0.3618 0.5775 0.046 Uiso 1 1 calc R U . . .
C89 C 0.67909(8) 0.38261(17) 0.53195(11) 0.0402(8) Uani 1 1 d . . . . .
C88 C 0.69264(7) 0.34205(16) 0.49963(11) 0.0386(8) Uani 1 1 d . . . . .
H88A H 0.7014 0.3713 0.4780 0.046 Uiso 1 1 calc R U . . .
C87 C 0.69283(7) 0.25451(17) 0.50014(11) 0.0396(8) Uani 1 1 d . . . . .
C86 C 0.72055(7) 0.08181(18) 0.43820(12) 0.0431(8) Uani 1 1 d . . . . .
H86A H 0.7198 0.0244 0.4391 0.052 Uiso 1 1 calc R U . . .
C85 C 0.70563(8) 0.12533(17) 0.46793(11) 0.0410(8) Uani 1 1 d . . . . .
H85A H 0.6942 0.0982 0.4866 0.049 Uiso 1 1 calc R U . . .
C84 C 0.70830(6) 0.20751(16) 0.46868(9) 0.0300(7) Uani 1 1 d . . . . .
C83 C 0.72232(8) 0.24411(17) 0.43818(12) 0.0421(9) Uani 1 1 d . . . . .
H83A H 0.7226 0.3015 0.4363 0.050 Uiso 1 1 calc R U . . .
C82 C 0.73632(8) 0.19793(18) 0.40950(12) 0.0460(9) Uani 1 1 d . . . . .
H82A H 0.7468 0.2248 0.3893 0.055 Uiso 1 1 calc R U . . .
C97 C 0.67974(8) 0.47230(19) 0.53316(13) 0.0519(9) Uani 1 1 d . . . . .
C98 C 0.68249(8) 0.51468(19) 0.58240(12) 0.0483(9) Uani 1 1 d . . . . .
H98A H 0.6838 0.4865 0.6161 0.058 Uiso 1 1 calc R U . . .
C99 C 0.68330(8) 0.5997(2) 0.58233(12) 0.0531(9) Uani 1 1 d . . . . .
H99A H 0.6858 0.6280 0.6170 0.064 Uiso 1 1 calc R U . . .
C100 C 0.68077(8) 0.6409(2) 0.53708(14) 0.0576(9) Uani 1 1 d . . . . .
C101 C 0.67776(9) 0.5977(2) 0.48553(13) 0.0596(10) Uani 1 1 d . . . . .
H10A H 0.6760 0.6273 0.4520 0.072 Uiso 1 1 calc R U . . .
C102 C 0.67741(9) 0.5152(2) 0.48355(13) 0.0593(9) Uani 1 1 d . . . . .
H10B H 0.6756 0.4873 0.4494 0.071 Uiso 1 1 calc R U . . .
C103 C 0.67803(8) 0.72991(19) 0.53378(13) 0.0612(9) Uani 1 1 d . . . . .
C104 C 0.65527(9) 0.7743(2) 0.54762(13) 0.0599(9) Uani 1 1 d . . . . .
C105 C 0.65193(10) 0.8561(2) 0.54290(16) 0.0711(11) Uani 1 1 d . . . . .
C106 C 0.67144(10) 0.90096(19) 0.52298(16) 0.0724(12) Uani 1 1 d . . . . .
C107 C 0.69569(8) 0.8609(2) 0.51039(15) 0.0667(10) Uani 1 1 d . . . . .
C108 C 0.69967(9) 0.7787(2) 0.51493(16) 0.0716(11) Uani 1 1 d . . . . .
N3 N 0.25449(6) 0.12517(15) 0.23686(9) 0.0420(7) Uani 1 1 d . . . . .
N2 N 0.31025(5) 0.21292(13) 0.11785(8) 0.0339(6) Uani 1 1 d . . . . .
N1 N 0.35550(6) 0.10279(14) -0.01392(8) 0.0393(6) Uani 1 1 d . . . . .
F1 F 0.28284(6) 0.74145(15) 0.17348(10) 0.0998(7) Uani 1 1 d . . . . .
F2 F 0.29099(6) 0.90305(13) 0.18537(11) 0.1031(9) Uani 1 1 d . . . . .
F3 F 0.33470(8) 0.98516(13) 0.15182(12) 0.1045(10) Uani 1 1 d . . . . .
F4 F 0.37390(6) 0.90221(12) 0.11019(10) 0.0808(8) Uani 1 1 d . . . . .
F5 F 0.36935(5) 0.74049(11) 0.10222(8) 0.0666(6) Uani 1 1 d . . . . .
C15 C 0.25356(7) 0.20328(18) 0.23731(11) 0.0419(8) Uani 1 1 d . . . . .
H15A H 0.2432 0.2292 0.2580 0.050 Uiso 1 1 calc R U . . .
C14 C 0.26693(7) 0.25021(17) 0.20928(10) 0.0381(7) Uani 1 1 d . . . . .
H14A H 0.2643 0.3074 0.2088 0.046 Uiso 1 1 calc R U . . .
C13 C 0.28454(7) 0.21396(17) 0.18107(11) 0.0374(8) Uani 1 1 d . . . . .
C12 C 0.28511(7) 0.12608(17) 0.18222(11) 0.0416(8) Uani 1 1 d . . . . .
H12A H 0.2951 0.0971 0.1622 0.050 Uiso 1 1 calc R U . . .
C11 C 0.27175(8) 0.08640(18) 0.21101(11) 0.0429(8) Uani 1 1 d . . . . .
H11A H 0.2742 0.0291 0.2139 0.051 Uiso 1 1 calc R U . . .
C10 C 0.30004(6) 0.25925(16) 0.14973(9) 0.0318(7) Uani 1 1 d . . . . .
C9 C 0.30160(7) 0.33921(17) 0.15135(11) 0.0395(8) Uani 1 1 d . . . . .
H9A H 0.2919 0.3679 0.1721 0.047 Uiso 1 1 calc R U . . .
C8 C 0.31728(6) 0.38293(16) 0.12301(10) 0.0357(7) Uani 1 1 d . . . . .
C7 C 0.32822(7) 0.33719(16) 0.08996(10) 0.0373(7) Uani 1 1 d . . . . .
H7A H 0.3376 0.3631 0.0678 0.045 Uiso 1 1 calc R U . . .
C6 C 0.32539(7) 0.25295(17) 0.08956(10) 0.0353(8) Uani 1 1 d . . . . .
C5 C 0.32841(8) 0.0764(2) -0.00308(14) 0.0587(10) Uani 1 1 d . . . . .
H5A H 0.3154 0.0243 -0.0194 0.070 Uiso 1 1 calc R U . . .
C4 C 0.31826(7) 0.12309(18) 0.03189(11) 0.0447(8) Uani 1 1 d . . . . .
H4A H 0.2997 0.1019 0.0406 0.054 Uiso 1 1 calc R U . . .
C3 C 0.33640(7) 0.20261(17) 0.05387(11) 0.0399(8) Uani 1 1 d . . . . .
C2 C 0.36335(7) 0.22679(18) 0.04124(12) 0.0438(9) Uani 1 1 d . . . . .
H2A H 0.3767 0.2788 0.0556 0.053 Uiso 1 1 calc R U . . .
C1 C 0.37180(7) 0.17604(17) 0.00722(12) 0.0449(8) Uani 1 1 d . . . . .
H1A H 0.3906 0.1957 -0.0013 0.054 Uiso 1 1 calc R U . . .
C16 C 0.31927(7) 0.47290(16) 0.12510(10) 0.0394(7) Uani 1 1 d . . . . .
C17 C 0.32617(8) 0.51362(19) 0.17715(12) 0.0552(9) Uani 1 1 d . . . . .
H17A H 0.3294 0.4833 0.2116 0.066 Uiso 1 1 calc R U . . .
C18 C 0.32883(9) 0.59885(19) 0.18260(13) 0.0643(9) Uani 1 1 d . . . . .
H18A H 0.3357 0.6249 0.2214 0.077 Uiso 1 1 calc R U . . .
C19 C 0.32133(9) 0.64325(18) 0.13086(13) 0.0609(9) Uani 1 1 d . . . . .
C20 C 0.31559(8) 0.60187(19) 0.07658(14) 0.0565(9) Uani 1 1 d . . . . .
H20A H 0.3130 0.6319 0.0425 0.068 Uiso 1 1 calc R U . . .
C21 C 0.31382(7) 0.51923(19) 0.07369(12) 0.0473(8) Uani 1 1 d . . . . .
H21A H 0.3088 0.4924 0.0365 0.057 Uiso 1 1 calc R U . . .
C22 C 0.32418(11) 0.7365(2) 0.13654(15) 0.0696(12) Uani 1 1 d . . . . .
C23 C 0.30624(10) 0.7786(2) 0.15670(16) 0.0721(12) Uani 1 1 d . . . . .
C24 C 0.31029(11) 0.8630(2) 0.16543(19) 0.0796(15) Uani 1 1 d . . . . .
C25 C 0.33302(11) 0.9060(2) 0.14930(18) 0.0713(14) Uani 1 1 d . . . . .
C26 C 0.35106(10) 0.8625(2) 0.12668(17) 0.0704(12) Uani 1 1 d . . . . .
C27 C 0.34851(9) 0.78005(19) 0.12240(14) 0.0573(10) Uani 1 1 d . . . . .
O100 O 0.63102(11) 0.3713(2) 0.28022(14) 0.1235(15) Uani 1 1 d . . . . .
O101 O 0.31962(11) -0.3217(3) -0.06430(16) 0.1493(17) Uani 1 1 d . . . . .
O102 O 0.35510(14) -0.3710(2) -0.1383(2) 0.209(3) Uani 1 1 d . . . . .
O103 O 0.20478(8) 0.06423(16) -0.10585(10) 0.0785(9) Uani 1 1 d . . . . .
O104 O 0.58339(14) -0.5862(3) 0.09205(19) 0.156(2) Uani 1 1 d . . . . .
O105 O 0.68504(9) 0.1961(2) 0.21178(16) 0.1062(14) Uani 1 1 d D . . . .
O106 O 0.16407(11) 0.1681(3) -0.28447(19) 0.1618(17) Uani 1 1 d . . . . .
O107 O 0.39961(13) -0.3965(4) 0.0492(2) 0.0714(19) Uani 0.5 1 d . . P . .
O108 O 0.49178(11) -0.5790(3) -0.00300(15) 0.1437(15) Uani 1 1 d . . . . .
O109 O 0.44318(15) -0.3465(4) -0.0090(3) 0.084(2) Uani 0.5 1 d . . P . .
O110 O 0.47345(18) -0.6391(3) 0.0885(3) 0.118(3) Uani 0.5 1 d . . P . .
O111 O 0.5416(2) -0.5816(7) 0.1864(4) 0.183(4) Uani 0.5 1 d . U P . .
O112 O 0.51042(16) -0.3742(6) 0.0641(3) 0.124(3) Uani 0.5 1 d . . P C 1
O113 O 0.50903(14) -0.4095(3) 0.0025(2) 0.0693(16) Uani 0.5 1 d . . P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1' Zn1 O3 111.0(2) . .
O1' Zn1 O5 98.69(18) . .
O3 Zn1 O5 104.14(11) . .
O3 Zn1 O1 112.99(19) . .
O5 Zn1 O1 98.4(2) . .
O1' Zn1 N3 99.3(2) . 2_554
O3 Zn1 N3 131.47(10) . 2_554
O5 Zn1 N3 107.76(11) . 2_554
O1 Zn1 N3 97.5(2) . 2_554
O9 Zn2 O6 105.41(7) . .
O9 Zn2 O7 159.24(5) . .
O6 Zn2 O7 95.30(7) . .
O9 Zn2 N6 93.53(9) . 2_554
O6 Zn2 N6 87.08(8) . 2_554
O7 Zn2 N6 88.93(9) . 2_554
O9 Zn2 N1 86.98(9) . .
O6 Zn2 N1 92.18(7) . .
O7 Zn2 N1 90.80(9) . .
N6 Zn2 N1 179.19(7) 2_554 .
O9 Zn2 O8 101.41(6) . .
O6 Zn2 O8 151.59(7) . .
O7 Zn2 O8 58.50(7) . .
N6 Zn2 O8 82.03(7) 2_554 .
N1 Zn2 O8 98.48(7) . .
O9 Zn2 C115 131.34(7) . .
O6 Zn2 C115 122.69(8) . .
O7 Zn2 C115 28.71(7) . .
N6 Zn2 C115 82.73(9) 2_554 .
N1 Zn2 C115 97.40(9) . .
O8 Zn2 C115 29.94(7) . .
O11 Zn3 N9 90.10(9) . 2_554
O11 Zn3 O10 178.59(7) . .
N9 Zn3 O10 89.83(9) 2_554 .
O11 Zn3 N4 91.45(9) . .
N9 Zn3 N4 178.34(9) 2_554 .
O10 Zn3 N4 88.61(8) . .
O11 Zn3 O13 89.91(7) . .
N9 Zn3 O13 86.58(8) 2_554 .
O10 Zn3 O13 88.68(7) . .
N4 Zn3 O13 92.83(8) . .
O11 Zn3 O8 89.71(7) . .
N9 Zn3 O8 93.96(8) 2_554 .
O10 Zn3 O8 91.70(7) . .
N4 Zn3 O8 86.64(8) . .
O13 Zn3 O8 179.34(9) . .
O12 Zn4 O16 108.12(7) . .
O12 Zn4 O14 157.11(5) . .
O16 Zn4 O14 94.72(7) . .
O12 Zn4 N7 94.46(9) . .
O16 Zn4 N7 89.01(8) . .
O14 Zn4 N7 87.30(9) . .
O12 Zn4 N12 88.62(9) . 2_554
O16 Zn4 N12 91.05(8) . 2_554
O14 Zn4 N12 89.45(9) . 2_554
N7 Zn4 N12 176.75(9) . 2_554
O12 Zn4 O13 98.79(6) . .
O16 Zn4 O13 152.24(8) . .
O14 Zn4 O13 58.80(6) . .
N7 Zn4 O13 82.07(7) . .
N12 Zn4 O13 96.42(7) 2_554 .
O12 Zn4 C121 128.34(7) . .
O16 Zn4 C121 123.10(8) . .
O14 Zn4 C121 29.50(7) . .
N7 Zn4 C121 80.98(9) . .
N12 Zn4 C121 96.27(9) 2_554 .
O13 Zn4 C121 29.56(7) . .
C28 N4 C32 116.6(3) . .
C28 N4 Zn3 123.6(2) . .
C32 N4 Zn3 119.75(17) . .
C33 N5 C37 118.8(2) . .
C38 N6 C42 116.4(3) . .
C38 N6 Zn2 120.12(19) . 2
C42 N6 Zn2 122.5(2) . 2
C55 N7 C59 116.1(3) . .
C55 N7 Zn4 125.8(2) . .
C59 N7 Zn4 117.94(18) . .
C64 N8 C60 119.7(2) . .
C65 N9 C69 116.3(3) . .
C65 N9 Zn3 120.92(18) . 2
C69 N9 Zn3 122.2(2) . 2
N4 C28 C29 125.7(3) . .
N4 C28 H28A 117.1 . .
C29 C28 H28A 117.1 . .
C28 C29 C30 118.2(2) . .
C28 C29 H29A 120.9 . .
C30 C29 H29A 120.9 . .
C31 C30 C29 116.6(3) . .
C31 C30 C33 119.7(3) . .
C29 C30 C33 123.7(2) . .
C30 C31 C32 119.4(3) . .
C30 C31 H31A 120.3 . .
C32 C31 H31A 120.3 . .
N4 C32 C31 123.4(2) . .
N4 C32 H32A 118.3 . .
C31 C32 H32A 118.3 . .
N5 C33 C34 122.8(3) . .
N5 C33 C30 116.1(2) . .
C34 C33 C30 121.0(3) . .
C35 C34 C33 118.4(3) . .
C35 C34 H34A 120.8 . .
C33 C34 H34A 120.8 . .
C34 C35 C36 118.2(2) . .
C34 C35 C43 120.1(3) . .
C36 C35 C43 121.6(3) . .
C37 C36 C35 119.1(3) . .
C37 C36 H36A 120.5 . .
C35 C36 H36A 120.5 . .
N5 C37 C36 122.4(3) . .
N5 C37 C40 115.1(2) . .
C36 C37 C40 122.5(3) . .
N6 C38 C39 126.1(3) . .
N6 C38 H38A 116.9 . .
C39 C38 H38A 116.9 . .
C38 C39 C40 118.5(3) . .
C38 C39 H39A 120.7 . .
C40 C39 H39A 120.7 . .
C41 C40 C39 117.7(3) . .
C41 C40 C37 122.7(2) . .
C39 C40 C37 119.5(3) . .
C40 C41 C42 120.3(2) . .
C40 C41 H41A 119.9 . .
C42 C41 H41A 119.9 . .
N6 C42 C41 120.9(3) . .
N6 C42 H42A 119.6 . .
C41 C42 H42A 119.6 . .
C48 C43 C44 118.8(3) . .
C48 C43 C35 120.6(2) . .
C44 C43 C35 120.5(2) . .
C45 C44 C43 121.6(3) . .
C45 C44 H44A 119.2 . .
C43 C44 H44A 119.2 . .
C44 C45 C46 118.3(3) . .
C44 C45 H45A 120.8 . .
C46 C45 H45A 120.8 . .
C47 C46 C45 120.9(3) . .
C47 C46 C49 119.0(3) . .
C45 C46 C49 119.9(2) . .
C46 C47 C48 120.2(3) . .
C46 C47 H47A 119.9 . .
C48 C47 H47A 119.9 . .
C43 C48 C47 120.0(3) . .
C43 C48 H48A 120.0 . .
C47 C48 H48A 120.0 . .
C54 C49 C50 115.1(3) . .
C54 C49 C46 125.6(4) . .
C50 C49 C46 119.0(4) . .
C51 C50 F6 114.1(4) . .
C51 C50 C49 123.9(4) . .
F6 C50 C49 121.9(3) . .
F7 C51 C50 126.7(5) . .
F7 C51 C52 115.2(3) . .
C50 C51 C52 118.1(5) . .
C51 C52 F8 122.5(5) . .
C51 C52 C53 120.0(4) . .
F8 C52 C53 117.4(5) . .
C52 C53 C54 119.8(5) . .
C52 C53 F9 123.4(4) . .
C54 C53 F9 116.7(5) . .
C49 C54 C53 123.0(4) . .
C49 C54 F10 118.7(3) . .
C53 C54 F10 118.0(4) . .
N7 C55 C56 125.6(3) . .
N7 C55 H55A 117.2 . .
C56 C55 H55A 117.2 . .
C55 C56 C57 120.0(3) . .
C55 C56 H56A 120.0 . .
C57 C56 H56A 120.0 . .
C58 C57 C56 114.9(3) . .
C58 C57 C60 120.0(3) . .
C56 C57 C60 125.0(2) . .
C57 C58 C59 122.3(3) . .
C57 C58 H58A 118.8 . .
C59 C58 H58A 118.8 . .
N7 C59 C58 120.9(3) . .
N7 C59 H59A 119.6 . .
C58 C59 H59A 119.6 . .
N8 C60 C61 120.8(3) . .
N8 C60 C57 116.9(2) . .
C61 C60 C57 122.3(3) . .
C62 C61 C60 119.5(3) . .
C62 C61 H61A 120.3 . .
C60 C61 H61A 120.3 . .
C61 C62 C63 118.7(2) . .
C61 C62 C70 121.3(3) . .
C63 C62 C70 119.8(3) . .
C62 C63 C64 119.6(3) . .
C62 C63 H63A 120.2 . .
C64 C63 H63A 120.2 . .
N8 C64 C63 121.7(3) . .
N8 C64 C67 116.9(2) . .
C63 C64 C67 121.3(3) . .
N9 C65 C66 124.6(3) . .
N9 C65 H65A 117.7 . .
C66 C65 H65A 117.7 . .
C65 C66 C67 119.0(3) . .
C65 C66 H66A 120.5 . .
C67 C66 H66A 120.5 . .
C68 C67 C66 117.8(3) . .
C68 C67 C64 123.1(2) . .
C66 C67 C64 119.1(3) . .
C67 C68 C69 120.6(2) . .
C67 C68 H68A 119.7 . .
C69 C68 H68A 119.7 . .
C68 C69 N9 121.5(3) . .
C68 C69 H69A 119.2 . .
N9 C69 H69A 119.2 . .
C75 C70 C71 120.8(2) . .
C75 C70 C62 120.1(3) . .
C71 C70 C62 119.2(3) . .
C72 C71 C70 119.7(3) . .
C72 C71 H71A 120.2 . .
C70 C71 H71A 120.2 . .
C71 C72 C73 120.8(3) . .
C71 C72 H72A 119.6 . .
C73 C72 H72A 119.6 . .
C74 C73 C72 117.5(3) . .
C74 C73 C76 120.3(3) . .
C72 C73 C76 122.2(3) . .
C73 C74 C75 122.2(3) . .
C73 C74 H74A 118.9 . .
C75 C74 H74A 118.9 . .
C70 C75 C74 119.0(3) . .
C70 C75 H75A 120.5 . .
C74 C75 H75A 120.5 . .
C81 C76 C77 117.8(3) . .
C81 C76 C73 123.0(4) . .
C77 C76 C73 119.2(4) . .
F11 C77 C78 117.0(4) . .
F11 C77 C76 123.4(3) . .
C78 C77 C76 119.6(4) . .
F12 C78 C79 120.0(3) . .
F12 C78 C77 118.9(4) . .
C79 C78 C77 121.0(4) . .
F13 C79 C78 120.8(4) . .
F13 C79 C80 119.0(4) . .
C78 C79 C80 120.2(3) . .
F14 C80 C79 123.3(3) . .
F14 C80 C81 117.8(4) . .
C79 C80 C81 118.9(4) . .
F15 C81 C76 121.0(3) . .
F15 C81 C80 116.6(4) . .
C76 C81 C80 122.3(4) . .
C109 O1 Zn1 125.7(4) . .
O2 C109 O1 116.1(7) . .
O2 C109 C110 117.3(6) . .
O1 C109 C110 126.5(4) . .
C109 C110 H11Z 109.5 . .
C109 C110 H11Y 109.5 . .
H11Z C110 H11Y 109.5 . .
C109 C110 H11X 109.5 . .
H11Z C110 H11X 109.5 . .
H11Y C110 H11X 109.5 . .
C10' O1' Zn1 164.6(6) . .
O2' C10' O1' 143.4(7) . .
O2' C10' C11' 124.3(5) . .
O1' C10' C11' 92.0(5) . .
C10' C11' H11W 109.5 . .
C10' C11' H11V 109.5 . .
H11W C11' H11V 109.5 . .
C10' C11' H11U 109.5 . .
H11W C11' H11U 109.5 . .
H11V C11' H11U 109.5 . .
C111 O3 Zn1 108.1(3) . .
O3 C111 O4 121.8(3) . .
O3 C111 C112 118.9(3) . .
O4 C111 C112 119.1(3) . .
C111 C112 H11T 109.5 . .
C111 C112 H11S 109.5 . .
H11T C112 H11S 109.5 . .
C111 C112 H11R 109.5 . .
H11T C112 H11R 109.5 . .
H11S C112 H11R 109.5 . .
C113 O5 Zn1 107.58(18) . .
C113 O6 Zn2 138.74(18) . .
O6 C113 O5 119.5(3) . .
O6 C113 C114 122.4(2) . .
O5 C113 C114 118.0(3) . .
C113 C114 H11G 109.5 . .
C113 C114 H11H 109.5 . .
H11G C114 H11H 109.5 . .
C113 C114 H11I 109.5 . .
H11G C114 H11I 109.5 . .
H11H C114 H11I 109.5 . .
C115 O7 Zn2 94.53(18) . .
C115 O8 Zn3 151.44(14) . .
C115 O8 Zn2 87.15(11) . .
Zn3 O8 Zn2 121.39(9) . .
O7 C115 O8 119.2(2) . .
O7 C115 C116 121.2(3) . .
O8 C115 C116 119.3(2) . .
O7 C115 Zn2 56.76(14) . .
O8 C115 Zn2 62.91(12) . .
C116 C115 Zn2 167.7(2) . .
C115 C116 H11J 109.5 . .
C115 C116 H11K 109.5 . .
H11J C116 H11K 109.5 . .
C115 C116 H11L 109.5 . .
H11J C116 H11L 109.5 . .
H11K C116 H11L 109.5 . .
C117 O9 Zn2 130.75(16) . .
C117 O10 Zn3 142.2(2) . .
O9 C117 O10 128.7(2) . .
O9 C117 C118 118.4(2) . .
O10 C117 C118 113.0(2) . .
C117 C118 H11M 109.5 . .
C117 C118 H11N 109.5 . .
H11M C118 H11N 109.5 . .
C117 C118 H11O 109.5 . .
H11M C118 H11O 109.5 . .
H11N C118 H11O 109.5 . .
C119 O11 Zn3 146.8(2) . .
C119 O12 Zn4 131.63(16) . .
O11 C119 O12 124.1(3) . .
O11 C119 C120 120.5(2) . .
O12 C119 C120 115.4(2) . .
C119 C120 H12Z 109.5 . .
C119 C120 H12Y 109.5 . .
H12Z C120 H12Y 109.5 . .
C119 C120 H12X 109.5 . .
H12Z C120 H12X 109.5 . .
H12Y C120 H12X 109.5 . .
C121 O13 Zn3 149.01(14) . .
C121 O13 Zn4 87.84(11) . .
Zn3 O13 Zn4 123.12(9) . .
C121 O14 Zn4 95.16(17) . .
O13 C121 O14 117.2(2) . .
O13 C121 C122 124.2(2) . .
O14 C121 C122 118.7(2) . .
O13 C121 Zn4 62.60(12) . .
O14 C121 Zn4 55.34(13) . .
C122 C121 Zn4 169.65(16) . .
C121 C122 H12D 109.5 . .
C121 C122 H12E 109.5 . .
H12D C122 H12E 109.5 . .
C121 C122 H12F 109.5 . .
H12D C122 H12F 109.5 . .
H12E C122 H12F 109.5 . .
O17' Zn5 O19 112.68(17) . .
O17' Zn5 O15 132.13(17) . .
O19 Zn5 O15 102.06(13) . .
O19 Zn5 O17 120.17(14) . .
O15 Zn5 O17 113.36(16) . .
O17' Zn5 N10 105.31(19) . .
O19 Zn5 N10 95.55(12) . .
O15 Zn5 N10 102.88(11) . .
O17 Zn5 N10 119.64(14) . .
O17' Zn5 C12' 28.3(2) . .
O19 Zn5 C12' 111.47(17) . .
O15 Zn5 C12' 108.68(16) . .
N10 Zn5 C12' 132.13(15) . .
C123 O15 Zn5 111.05(18) . .
C123 O16 Zn4 138.58(19) . .
O16 C123 O15 123.5(3) . .
O16 C123 C124 119.1(2) . .
O15 C123 C124 117.3(2) . .
C123 C124 H12G 109.5 . .
C123 C124 H12H 109.5 . .
H12G C124 H12H 109.5 . .
C123 C124 H12I 109.5 . .
H12G C124 H12I 109.5 . .
H12H C124 H12I 109.5 . .
C127 O17 Zn5 120.8(4) . .
O17 C127 O18 139.4(9) . .
O17 C127 C128 107.3(5) . .
O18 C127 C128 110.7(8) . .
C127 C128 H12J 109.5 . .
C127 C128 H12K 109.5 . .
H12J C128 H12K 109.5 . .
C127 C128 H12L 109.5 . .
H12J C128 H12L 109.5 . .
H12K C128 H12L 109.5 . .
C12' O17' Zn5 104.1(5) . .
O17' C12' O18' 122.0(7) . .
O17' C12' C13' 93.2(5) . .
O18' C12' C13' 144.4(7) . .
O17' C12' Zn5 47.6(4) . .
O18' C12' Zn5 75.5(5) . .
C13' C12' Zn5 137.2(5) . .
C12' C13' H13A 109.5 . .
C12' C13' H13B 109.5 . .
H13A C13' H13B 109.5 . .
C12' C13' H13C 109.5 . .
H13A C13' H13C 109.5 . .
H13B C13' H13C 109.5 . .
C125 O19 Zn5 135.3(3) . .
O19 C125 O20 119.9(6) . .
O19 C125 C126 122.9(4) . .
O20 C125 C126 117.0(6) . .
C125 C126 H12M 109.5 . .
C125 C126 H12N 109.5 . .
H12M C126 H12N 109.5 . .
C125 C126 H12O 109.5 . .
H12M C126 H12O 109.5 . .
H12N C126 H12O 109.5 . .
C92 N12 C96 114.2(3) . .
C92 N12 Zn4 122.10(18) . 2
C96 N12 Zn4 123.0(2) . 2
C91 N11 C87 119.4(2) . .
C86 N10 C82 115.7(3) . .
C86 N10 Zn5 121.89(19) . .
C82 N10 Zn5 121.9(2) . .
N12 C96 C95 123.8(3) . .
N12 C96 H96A 118.1 . .
C95 C96 H96A 118.1 . .
C96 C95 C94 119.5(3) . .
C96 C95 H95A 120.2 . .
C94 C95 H95A 120.2 . .
C93 C94 C95 116.9(3) . .
C93 C94 C91 121.6(3) . .
C95 C94 C91 121.3(2) . .
C92 C93 C94 118.9(4) . .
C92 C93 H93A 120.6 . .
C94 C93 H93A 120.6 . .
N12 C92 C93 126.5(3) . .
N12 C92 H92A 116.7 . .
C93 C92 H92A 116.7 . .
N11 C91 C90 123.2(3) . .
N11 C91 C94 114.2(2) . .
C90 C91 C94 122.6(3) . .
C91 C90 C89 120.1(3) . .
C91 C90 H90A 120.0 . .
C89 C90 H90A 119.9 . .
C90 C89 C88 118.0(3) . .
C90 C89 C97 123.2(3) . .
C88 C89 C97 118.8(3) . .
C89 C88 C87 118.3(3) . .
C89 C88 H88A 120.9 . .
C87 C88 H88A 120.9 . .
N11 C87 C88 120.8(3) . .
N11 C87 C84 118.1(2) . .
C88 C87 C84 121.0(3) . .
N10 C86 C85 124.8(3) . .
N10 C86 H86A 117.6 . .
C85 C86 H86A 117.6 . .
C84 C85 C86 117.4(3) . .
C84 C85 H85A 121.3 . .
C86 C85 H85A 121.3 . .
C83 C84 C85 119.7(3) . .
C83 C84 C87 122.1(3) . .
C85 C84 C87 118.1(3) . .
C84 C83 C82 120.1(3) . .
C84 C83 H83A 120.0 . .
C82 C83 H83A 120.0 . .
N10 C82 C83 122.3(3) . .
N10 C82 H82A 118.9 . .
C83 C82 H82A 118.9 . .
C98 C97 C102 119.3(3) . .
C98 C97 C89 121.0(3) . .
C102 C97 C89 119.7(3) . .
C97 C98 C99 119.6(3) . .
C97 C98 H98A 120.2 . .
C99 C98 H98A 120.2 . .
C100 C99 C98 122.7(3) . .
C100 C99 H99A 118.7 . .
C98 C99 H99A 118.7 . .
C99 C100 C101 118.3(3) . .
C99 C100 C103 122.6(3) . .
C101 C100 C103 118.9(3) . .
C102 C101 C100 121.6(3) . .
C102 C101 H10A 119.2 . .
C100 C101 H10A 119.2 . .
C101 C102 C97 118.5(3) . .
C101 C102 H10B 120.8 . .
C97 C102 H10B 120.8 . .
C104 C103 C108 113.7(3) . .
C104 C103 C100 123.9(4) . .
C108 C103 C100 122.3(4) . .
F16 C104 C105 118.1(4) . .
F16 C104 C103 117.9(3) . .
C105 C104 C103 123.7(4) . .
C104 C105 F17 120.1(4) . .
C104 C105 C106 121.7(4) . .
F17 C105 C106 118.0(3) . .
F18 C106 C107 121.0(4) . .
F18 C106 C105 121.2(4) . .
C107 C106 C105 117.7(3) . .
C106 C107 C108 121.7(4) . .
C106 C107 F19 119.7(3) . .
C108 C107 F19 118.5(4) . .
F20 C108 C107 118.5(4) . .
F20 C108 C103 120.1(3) . .
C107 C108 C103 121.3(4) . .
C15 N3 C11 119.8(3) . .
C15 N3 Zn1 120.7(2) . 2
C11 N3 Zn1 119.4(2) . 2
C10 N2 C6 116.2(2) . .
C1 N1 C5 117.4(3) . .
C1 N1 Zn2 124.8(2) . .
C5 N1 Zn2 117.6(2) . .
N3 C15 C14 122.7(3) . .
N3 C15 H15A 118.7 . .
C14 C15 H15A 118.7 . .
C15 C14 C13 120.2(3) . .
C15 C14 H14A 119.9 . .
C13 C14 H14A 119.9 . .
C14 C13 C12 114.9(3) . .
C14 C13 C10 124.4(3) . .
C12 C13 C10 120.7(3) . .
C11 C12 C13 120.2(3) . .
C11 C12 H12A 119.9 . .
C13 C12 H12A 119.9 . .
C12 C11 N3 122.1(3) . .
C12 C11 H11A 119.0 . .
N3 C11 H11A 119.0 . .
C9 C10 N2 124.0(3) . .
C9 C10 C13 121.0(3) . .
N2 C10 C13 114.9(2) . .
C10 C9 C8 121.5(3) . .
C10 C9 H9A 119.3 . .
C8 C9 H9A 119.3 . .
C7 C8 C9 116.0(3) . .
C7 C8 C16 122.4(3) . .
C9 C8 C16 121.5(3) . .
C8 C7 C6 119.5(3) . .
C8 C7 H7A 120.2 . .
C6 C7 H7A 120.2 . .
N2 C6 C7 122.6(3) . .
N2 C6 C3 116.6(2) . .
C7 C6 C3 120.6(3) . .
N1 C5 C4 122.3(3) . .
N1 C5 H5A 118.8 . .
C4 C5 H5A 118.8 . .
C5 C4 C3 118.7(3) . .
C5 C4 H4A 120.7 . .
C3 C4 H4A 120.7 . .
C2 C3 C4 116.7(3) . .
C2 C3 C6 124.0(3) . .
C4 C3 C6 119.3(3) . .
C3 C2 C1 120.4(3) . .
C3 C2 H2A 119.8 . .
C1 C2 H2A 119.8 . .
N1 C1 C2 124.5(3) . .
N1 C1 H1A 117.8 . .
C2 C1 H1A 117.8 . .
C17 C16 C21 117.5(3) . .
C17 C16 C8 120.3(3) . .
C21 C16 C8 122.2(3) . .
C16 C17 C18 123.2(3) . .
C16 C17 H17A 118.4 . .
C18 C17 H17A 118.4 . .
C19 C18 C17 118.8(3) . .
C19 C18 H18A 120.6 . .
C17 C18 H18A 120.6 . .
C18 C19 C20 119.0(3) . .
C18 C19 C22 119.0(3) . .
C20 C19 C22 121.7(3) . .
C21 C20 C19 120.1(3) . .
C21 C20 H20A 120.0 . .
C19 C20 H20A 120.0 . .
C20 C21 C16 121.2(3) . .
C20 C21 H21A 119.4 . .
C16 C21 H21A 119.4 . .
C23 C22 C27 116.7(3) . .
C23 C22 C19 122.9(4) . .
C27 C22 C19 120.3(4) . .
C22 C23 F1 121.1(3) . .
C22 C23 C24 123.8(4) . .
F1 C23 C24 115.0(4) . .
F2 C24 C25 119.3(3) . .
F2 C24 C23 121.4(4) . .
C25 C24 C23 119.2(5) . .
F3 C25 C26 121.5(5) . .
F3 C25 C24 121.1(5) . .
C26 C25 C24 117.2(4) . .
C27 C26 C25 121.8(4) . .
C27 C26 F4 118.8(4) . .
C25 C26 F4 119.4(3) . .
C26 C27 F5 118.2(4) . .
C26 C27 C22 121.0(4) . .
F5 C27 C22 120.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1' 1.878(3) .
Zn1 O3 2.007(3) .
Zn1 O5 2.008(2) .
Zn1 O1 2.062(4) .
Zn1 N3 2.079(3) 2_554
Zn2 O9 1.990(2) .
Zn2 O6 2.0450(13) .
Zn2 O7 2.123(2) .
Zn2 N6 2.224(3) 2_554
Zn2 N1 2.232(3) .
Zn2 O8 2.2560(14) .
Zn2 C115 2.531(3) .
Zn3 O11 2.0939(19) .
Zn3 N9 2.100(3) 2_554
Zn3 O10 2.1133(19) .
Zn3 N4 2.122(3) .
Zn3 O13 2.1280(17) .
Zn3 O8 2.1288(17) .
Zn4 O12 2.019(2) .
Zn4 O16 2.0305(14) .
Zn4 O14 2.128(2) .
Zn4 N7 2.181(2) .
Zn4 N12 2.202(3) 2_554
Zn4 O13 2.2889(14) .
Zn4 C121 2.576(2) .
N4 C28 1.275(3) .
N4 C32 1.352(4) .
N5 C33 1.316(4) .
N5 C37 1.338(4) .
N6 C38 1.317(5) .
N6 C42 1.373(3) .
N6 Zn2 2.224(3) 2
N7 C55 1.299(4) .
N7 C59 1.369(4) .
N8 C64 1.338(4) .
N8 C60 1.341(4) .
N9 C65 1.336(4) .
N9 C69 1.398(3) .
N9 Zn3 2.100(3) 2
F6 C50 1.346(5) .
F7 C51 1.321(6) .
F8 C52 1.359(4) .
F9 C53 1.395(7) .
F10 C54 1.409(5) .
F11 C77 1.285(5) .
F12 C78 1.352(5) .
F13 C79 1.330(4) .
F14 C80 1.339(5) .
F15 C81 1.327(5) .
C28 C29 1.386(4) .
C28 H28A 0.9500 .
C29 C30 1.423(5) .
C29 H29A 0.9500 .
C30 C31 1.369(4) .
C30 C33 1.491(4) .
C31 C32 1.396(4) .
C31 H31A 0.9500 .
C32 H32A 0.9500 .
C33 C34 1.395(3) .
C34 C35 1.390(4) .
C34 H34A 0.9500 .
C35 C36 1.392(4) .
C35 C43 1.509(4) .
C36 C37 1.377(4) .
C36 H36A 0.9500 .
C37 C40 1.523(4) .
C38 C39 1.337(5) .
C38 H38A 0.9500 .
C39 C40 1.392(4) .
C39 H39A 0.9500 .
C40 C41 1.373(4) .
C41 C42 1.386(4) .
C41 H41A 0.9500 .
C42 H42A 0.9500 .
C43 C48 1.365(4) .
C43 C44 1.410(4) .
C44 C45 1.359(4) .
C44 H44A 0.9500 .
C45 C46 1.393(4) .
C45 H45A 0.9500 .
C46 C47 1.366(4) .
C46 C49 1.528(4) .
C47 C48 1.391(4) .
C47 H47A 0.9500 .
C48 H48A 0.9500 .
C49 C54 1.327(6) .
C49 C50 1.399(6) .
C50 C51 1.346(5) .
C51 C52 1.351(8) .
C52 C53 1.361(8) .
C53 C54 1.364(5) .
C55 C56 1.370(4) .
C55 H55A 0.9500 .
C56 C57 1.400(4) .
C56 H56A 0.9500 .
C57 C58 1.362(4) .
C57 C60 1.458(4) .
C58 C59 1.399(5) .
C58 H58A 0.9500 .
C59 H59A 0.9500 .
C60 C61 1.431(3) .
C61 C62 1.372(4) .
C61 H61A 0.9500 .
C62 C63 1.384(4) .
C62 C70 1.485(4) .
C63 C64 1.406(4) .
C63 H63A 0.9500 .
C64 C67 1.495(4) .
C65 C66 1.344(5) .
C65 H65A 0.9500 .
C66 C67 1.421(4) .
C66 H66A 0.9500 .
C67 C68 1.361(4) .
C68 C69 1.372(4) .
C68 H68A 0.9500 .
C69 H69A 0.9500 .
C70 C75 1.376(4) .
C70 C71 1.402(4) .
C71 C72 1.399(4) .
C71 H71A 0.9500 .
C72 C73 1.412(4) .
C72 H72A 0.9500 .
C73 C74 1.397(4) .
C73 C76 1.477(4) .
C74 C75 1.404(4) .
C74 H74A 0.9500 .
C75 H75A 0.9500 .
C76 C81 1.366(6) .
C76 C77 1.430(6) .
C77 C78 1.409(4) .
C78 C79 1.360(6) .
C79 C80 1.395(6) .
C80 C81 1.412(4) .
O1 C109 1.242(8) .
O2 C109 1.227(6) .
C109 C110 1.567(9) .
C110 H11Z 0.9800 .
C110 H11Y 0.9800 .
C110 H11X 0.9800 .
O1' C10' 1.232(5) .
O2' C10' 1.217(4) .
C10' C11' 1.530(10) .
C11' H11W 0.9800 .
C11' H11V 0.9800 .
C11' H11U 0.9800 .
O3 C111 1.238(4) .
O4 C111 1.245(5) .
C111 C112 1.511(5) .
C112 H11T 0.9800 .
C112 H11S 0.9800 .
C112 H11R 0.9800 .
O5 C113 1.285(3) .
O6 C113 1.257(3) .
C113 C114 1.454(5) .
C114 H11G 0.9800 .
C114 H11H 0.9800 .
C114 H11I 0.9800 .
O7 C115 1.220(2) .
O8 C115 1.265(3) .
C115 C116 1.496(4) .
C116 H11J 0.9800 .
C116 H11K 0.9800 .
C116 H11L 0.9800 .
O9 C117 1.225(3) .
O10 C117 1.262(3) .
C117 C118 1.556(4) .
C118 H11M 0.9800 .
C118 H11N 0.9800 .
C118 H11O 0.9800 .
O11 C119 1.217(3) .
O12 C119 1.290(3) .
C119 C120 1.471(4) .
C120 H12Z 0.9800 .
C120 H12Y 0.9800 .
C120 H12X 0.9800 .
O13 C121 1.272(3) .
O14 C121 1.274(3) .
C121 C122 1.497(4) .
C122 H12D 0.9800 .
C122 H12E 0.9800 .
C122 H12F 0.9800 .
Zn5 O17' 1.915(5) .
Zn5 O19 1.9538(19) .
Zn5 O15 1.981(2) .
Zn5 O17 1.996(4) .
Zn5 N10 2.048(3) .
Zn5 C12' 2.515(8) .
O15 C123 1.243(3) .
O16 C123 1.233(3) .
C123 C124 1.577(5) .
C124 H12G 0.9800 .
C124 H12H 0.9800 .
C124 H12I 0.9800 .
O18 C127 1.284(9) .
O17 C127 1.190(8) .
C127 C128 1.516(9) .
C128 H12J 0.9800 .
C128 H12K 0.9800 .
C128 H12L 0.9800 .
O18' C12' 1.301(8) .
O17' C12' 1.228(9) .
C12' C13' 1.699(8) .
C13' H13A 0.9800 .
C13' H13B 0.9800 .
C13' H13C 0.9800 .
O19 C125 1.222(8) .
O20 C125 1.327(5) .
C125 C126 1.509(11) .
C126 H12M 0.9800 .
C126 H12N 0.9800 .
C126 H12O 0.9800 .
N12 C92 1.311(5) .
N12 C96 1.337(4) .
N12 Zn4 2.202(3) 2
N11 C91 1.321(4) .
N11 C87 1.363(4) .
N10 C86 1.319(5) .
N10 C82 1.368(4) .
F16 C104 1.319(5) .
F17 C105 1.365(5) .
F18 C106 1.343(4) .
F19 C107 1.367(5) .
F20 C108 1.330(5) .
C96 C95 1.370(5) .
C96 H96A 0.9500 .
C95 C94 1.379(5) .
C95 H95A 0.9500 .
C94 C93 1.360(4) .
C94 C91 1.507(4) .
C93 C92 1.355(6) .
C93 H93A 0.9500 .
C92 H92A 0.9500 .
C91 C90 1.382(4) .
C90 C89 1.400(5) .
C90 H90A 0.9500 .
C89 C88 1.404(5) .
C89 C97 1.482(4) .
C88 C87 1.446(4) .
C88 H88A 0.9500 .
C87 C84 1.496(4) .
C86 C85 1.415(5) .
C86 H86A 0.9500 .
C85 C84 1.361(4) .
C85 H85A 0.9500 .
C84 C83 1.349(5) .
C83 C82 1.390(5) .
C83 H83A 0.9500 .
C82 H82A 0.9500 .
C97 C98 1.383(5) .
C97 C102 1.404(5) .
C98 C99 1.404(4) .
C98 H98A 0.9500 .
C99 C100 1.291(5) .
C99 H99A 0.9500 .
C100 C101 1.436(5) .
C100 C103 1.473(5) .
C101 C102 1.363(5) .
C101 H10A 0.9500 .
C102 H10B 0.9500 .
C103 C104 1.364(5) .
C103 C108 1.456(6) .
C104 C105 1.355(5) .
C105 C106 1.373(6) .
C106 C107 1.354(6) .
C107 C108 1.364(5) .
N3 C15 1.291(4) .
N3 C11 1.368(4) .
N3 Zn1 2.079(3) 2
N2 C10 1.350(4) .
N2 C6 1.363(4) .
N1 C1 1.313(3) .
N1 C5 1.329(5) .
F1 C23 1.379(5) .
F2 C24 1.326(6) .
F3 C25 1.309(4) .
F4 C26 1.374(6) .
F5 C27 1.377(5) .
C15 C14 1.366(5) .
C15 H15A 0.9500 .
C14 C13 1.410(5) .
C14 H14A 0.9500 .
C13 C12 1.452(4) .
C13 C10 1.480(4) .
C12 C11 1.317(5) .
C12 H12A 0.9500 .
C11 H11A 0.9500 .
C10 C9 1.322(4) .
C9 C8 1.411(4) .
C9 H9A 0.9500 .
C8 C7 1.389(4) .
C8 C16 1.487(4) .
C7 C6 1.395(4) .
C7 H7A 0.9500 .
C6 C3 1.487(5) .
C5 C4 1.416(5) .
C5 H5A 0.9500 .
C4 C3 1.428(4) .
C4 H4A 0.9500 .
C3 C2 1.346(5) .
C2 C1 1.391(5) .
C2 H2A 0.9500 .
C1 H1A 0.9500 .
C16 C17 1.356(4) .
C16 C21 1.415(4) .
C17 C18 1.412(4) .
C17 H17A 0.9500 .
C18 C19 1.371(5) .
C18 H18A 0.9500 .
C19 C20 1.431(5) .
C19 C22 1.544(4) .
C20 C21 1.366(4) .
C20 H20A 0.9500 .
C21 H21A 0.9500 .
C22 C23 1.306(6) .
C22 C27 1.412(6) .
C23 C24 1.405(5) .
C24 C25 1.391(7) .
C25 C26 1.368(7) .
C26 C27 1.364(5) .
