#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:49:32 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179675 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/27/4512712.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_4512712
loop_
_publ_author_name
'Wang, Zhong-Jie'
'Qin, Ling'
'Zhang, Xin'
'Chen, Jin-Xi'
'Zheng, He-Gen'
_publ_section_title
;
 Syntheses, Characterizations, Luminescent Properties, and Controlling
 Interpenetration of Five Metal--Organic Frameworks Based on
 Bis(4-(pyridine-4-yl)phenyl)amine
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1303
_journal_paper_doi               10.1021/cg501708b
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C90 H53 F12 N9 O13 Zn3'
_chemical_formula_weight         1892.52
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.668(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.445(4)
_cell_length_b                   18.132(2)
_cell_length_c                   25.069(3)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.25
_cell_volume                     15067(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            55270
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_T_max  0.8011
_exptl_absorpt_correction_T_min  0.7426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker,2000
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_meas      1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7664
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.217
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1152
_refine_ls_number_reflns         13220
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0645P)²+17.4581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1220
_reflns_number_gt                10586
_reflns_number_total             13220
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501708b_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4512709--4512713.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4512712
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_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1W O 0.16593(8) 0.61915(16) 0.74025(11) 0.0484(7) Uani 1 1 d . . .
H1WD H 0.1658 0.6160 0.7064 0.058 Uiso 1 1 d R . .
H1WA H 0.1530 0.6574 0.7475 0.073 Uiso 1 1 d R . .
O12 O 0.29793(6) -0.18782(12) -0.01026(8) 0.0215(5) Uani 1 1 d . . .
C1 C 0.25779(9) -0.32214(18) 0.11408(12) 0.0219(7) Uani 1 1 d . . .
H1 H 0.2340 -0.3474 0.1025 0.026 Uiso 1 1 calc R . .
C2 C 0.28786(10) -0.35907(18) 0.14558(12) 0.0224(7) Uani 1 1 d . . .
H2 H 0.2846 -0.4086 0.1536 0.027 Uiso 1 1 calc R . .
C3 C 0.29418(9) -0.21560(18) 0.11905(12) 0.0209(7) Uani 1 1 d . . .
H3 H 0.2965 -0.1661 0.1102 0.025 Uiso 1 1 calc R . .
C4 C 0.32547(10) -0.24800(17) 0.15216(12) 0.0211(7) Uani 1 1 d . . .
H4 H 0.3479 -0.2201 0.1655 0.025 Uiso 1 1 calc R . .
C5 C 0.32361(9) -0.32267(18) 0.16585(11) 0.0197(7) Uani 1 1 d . . .
C6 C 0.35662(9) -0.36171(17) 0.19866(12) 0.0200(7) Uani 1 1 d . . .
C7 C 0.36409(10) -0.43618(17) 0.19047(12) 0.0223(7) Uani 1 1 d . . .
H7 H 0.3468 -0.4623 0.1652 0.027 Uiso 1 1 calc R . .
C8 C 0.39645(10) -0.47210(18) 0.21888(13) 0.0236(7) Uani 1 1 d . . .
H8 H 0.4015 -0.5211 0.2112 0.028 Uiso 1 1 calc R . .
C9 C 0.38197(10) -0.32558(18) 0.23965(12) 0.0223(7) Uani 1 1 d . . .
H9 H 0.3777 -0.2759 0.2463 0.027 Uiso 1 1 calc R . .
C10 C 0.41317(9) -0.36231(18) 0.27025(13) 0.0230(7) Uani 1 1 d . . .
H10 H 0.4286 -0.3380 0.2985 0.028 Uiso 1 1 calc R . .
C11 C 0.42177(10) -0.43566(18) 0.25910(12) 0.0226(7) Uani 1 1 d . . .
C12 C 0.48811(9) -0.45106(18) 0.31902(12) 0.0224(7) Uani 1 1 d . . .
C13 C 0.50208(10) -0.37846(18) 0.31893(13) 0.0250(7) Uani 1 1 d . . .
H13 H 0.4881 -0.3438 0.2963 0.030 Uiso 1 1 calc R . .
C14 C 0.53623(10) -0.35787(18) 0.35186(13) 0.0253(7) Uani 1 1 d . . .
H14 H 0.5445 -0.3089 0.3515 0.030 Uiso 1 1 calc R . .
C15 C 0.51146(10) -0.50165(18) 0.35158(13) 0.0251(7) Uani 1 1 d . . .
H15 H 0.5033 -0.5507 0.3515 0.030 Uiso 1 1 calc R . .
C16 C 0.54618(10) -0.48086(18) 0.38387(13) 0.0242(7) Uani 1 1 d . . .
H16 H 0.5612 -0.5162 0.4047 0.029 Uiso 1 1 calc R . .
C17 C 0.55915(9) -0.40743(18) 0.38590(12) 0.0220(7) Uani 1 1 d . . .
C18 C 0.59530(9) -0.38176(17) 0.42095(12) 0.0214(7) Uani 1 1 d . . .
C19 C 0.60022(10) -0.30855(19) 0.43603(13) 0.0271(8) Uani 1 1 d . . .
H19 H 0.5803 -0.2745 0.4236 0.033 Uiso 1 1 calc R . .
C20 C 0.63386(10) -0.28544(19) 0.46891(13) 0.0260(7) Uani 1 1 d . . .
H20 H 0.6359 -0.2358 0.4783 0.031 Uiso 1 1 calc R . .
C21 C 0.62757(10) -0.42870(19) 0.43981(13) 0.0279(8) Uani 1 1 d . . .
H21 H 0.6265 -0.4783 0.4304 0.034 Uiso 1 1 calc R . .
C22 C 0.66051(10) -0.40136(19) 0.47202(13) 0.0270(8) Uani 1 1 d . . .
H22 H 0.6816 -0.4335 0.4833 0.032 Uiso 1 1 calc R . .
C23 C 0.33329(10) 0.25956(19) -0.14743(13) 0.0258(7) Uani 1 1 d . . .
H23 H 0.3335 0.2090 -0.1413 0.031 Uiso 1 1 calc R . .
C24 C 0.30154(10) 0.28919(18) -0.18090(14) 0.0265(8) Uani 1 1 d . . .
H24 H 0.2812 0.2583 -0.1970 0.032 Uiso 1 1 calc R . .
C25 C 0.36218(10) 0.37273(18) -0.13248(13) 0.0267(8) Uani 1 1 d . . .
H25 H 0.3831 0.4021 -0.1162 0.032 Uiso 1 1 calc R . .
C26 C 0.33121(10) 0.40635(18) -0.16467(13) 0.0273(8) Uani 1 1 d . . .
H26 H 0.3314 0.4573 -0.1689 0.033 Uiso 1 1 calc R . .
C27 C 0.29925(9) 0.36483(18) -0.19127(12) 0.0202(7) Uani 1 1 d . . .
C28 C 0.26601(9) 0.39752(18) -0.22821(12) 0.0211(7) Uani 1 1 d . . .
C29 C 0.23120(10) 0.35712(18) -0.24580(13) 0.0234(7) Uani 1 1 d . . .
H29 H 0.2288 0.3097 -0.2325 0.028 Uiso 1 1 calc R . .
C30 C 0.20052(10) 0.38479(19) -0.28191(13) 0.0271(8) Uani 1 1 d . . .
H30 H 0.1779 0.3559 -0.2926 0.033 Uiso 1 1 calc R . .
C31 C 0.26788(10) 0.46893(18) -0.24849(13) 0.0242(7) Uani 1 1 d . . .
H31 H 0.2904 0.4979 -0.2372 0.029 Uiso 1 1 calc R . .
C32 C 0.23721(10) 0.49778(18) -0.28496(13) 0.0245(7) Uani 1 1 d . . .
H32 H 0.2394 0.5455 -0.2978 0.029 Uiso 1 1 calc R . .
C33 C 0.20277(10) 0.45555(18) -0.30273(12) 0.0227(7) Uani 1 1 d . . .
C34 C 0.13949(10) 0.45525(18) -0.36937(12) 0.0215(7) Uani 1 1 d . . .
C35 C 0.10547(10) 0.49859(18) -0.38566(13) 0.0260(7) Uani 1 1 d . . .
H35 H 0.1051 0.5477 -0.3750 0.031 Uiso 1 1 calc R . .
C36 C 0.07269(10) 0.46918(18) -0.41723(13) 0.0249(7) Uani 1 1 d . . .
H36 H 0.0505 0.4994 -0.4275 0.030 Uiso 1 1 calc R . .
C37 C 0.13927(10) 0.38235(19) -0.38725(13) 0.0256(7) Uani 1 1 d . . .
H37 H 0.1619 0.3529 -0.3781 0.031 Uiso 1 1 calc R . .
C38 C 0.10574(10) 0.35350(18) -0.41845(13) 0.0241(7) Uani 1 1 d . . .
H38 H 0.1061 0.3044 -0.4292 0.029 Uiso 1 1 calc R . .
C39 C 0.07116(9) 0.39628(18) -0.43447(12) 0.0203(7) Uani 1 1 d . . .
C40 C 0.03528(9) 0.36520(17) -0.46701(12) 0.0198(7) Uani 1 1 d . . .
C41 C 0.03546(10) 0.29737(19) -0.49387(13) 0.0268(8) Uani 1 1 d . . .
H41 H 0.0592 0.2700 -0.4912 0.032 Uiso 1 1 calc R . .
C42 C 0.50160(10) 0.22909(19) -0.02379(13) 0.0257(7) Uani 1 1 d . . .
H42 H 0.5035 0.2735 -0.0418 0.031 Uiso 1 1 calc R . .
C43 C 0.46509(10) 0.13000(18) -0.00433(14) 0.0267(7) Uani 1 1 d . . .
H43 H 0.4409 0.1041 -0.0079 0.032 Uiso 1 1 calc R . .
C44 C 0.49799(10) 0.09847(19) 0.02604(14) 0.0285(8) Uani 1 1 d . . .
H44 H 0.4955 0.0527 0.0420 0.034 Uiso 1 1 calc R . .
C45 C 0.44087(11) 0.1612(2) 0.12551(14) 0.0303(8) Uani 1 1 d . . .
H45 H 0.4170 0.1355 0.1153 0.036 Uiso 1 1 calc R . .
C46 C 0.47168(11) 0.1249(2) 0.15664(14) 0.0318(8) Uani 1 1 d . . .
H46 H 0.4680 0.0764 0.1671 0.038 Uiso 1 1 calc R . .
C47 C 0.47836(12) 0.2651(2) 0.12418(16) 0.0398(10) Uani 1 1 d . . .
H47 H 0.4812 0.3136 0.1133 0.048 Uiso 1 1 calc R . .
C48 C 0.51023(12) 0.2322(2) 0.15471(16) 0.0399(10) Uani 1 1 d . . .
H48 H 0.5339 0.2589 0.1637 0.048 Uiso 1 1 calc R . .
C49 C 0.50831(10) 0.16011(18) 0.17266(12) 0.0244(7) Uani 1 1 d . . .
C50 C 0.54245(10) 0.12314(18) 0.20554(12) 0.0231(7) Uani 1 1 d . . .
C51 C 0.57493(10) 0.16446(19) 0.23141(14) 0.0287(8) Uani 1 1 d . . .
H51 H 0.5746 0.2155 0.2276 0.034 Uiso 1 1 calc R . .
C52 C 0.60724(10) 0.13170(19) 0.26215(14) 0.0285(8) Uani 1 1 d . . .
H52 H 0.6282 0.1609 0.2786 0.034 Uiso 1 1 calc R . .
C53 C 0.54491(11) 0.04736(19) 0.21249(13) 0.0291(8) Uani 1 1 d . . .
H53 H 0.5241 0.0179 0.1959 0.035 Uiso 1 1 calc R . .
C54 C 0.57708(11) 0.01435(19) 0.24317(13) 0.0294(8) Uani 1 1 d . . .
H54 H 0.5775 -0.0367 0.2467 0.035 Uiso 1 1 calc R . .
C55 C 0.60910(10) 0.05543(18) 0.26911(13) 0.0261(7) Uani 1 1 d . . .
C56 C 0.17223(10) 0.45839(19) -0.16459(13) 0.0257(7) Uani 1 1 d . . .
C57 C 0.20621(10) 0.50350(18) -0.15172(13) 0.0272(8) Uani 1 1 d . . .
H57 H 0.2069 0.5491 -0.1686 0.033 Uiso 1 1 calc R . .
C58 C 0.23831(11) 0.48261(19) -0.11519(13) 0.0278(8) Uani 1 1 d . . .
H58 H 0.2602 0.5143 -0.1075 0.033 Uiso 1 1 calc R . .
C59 C 0.17148(11) 0.39176(19) -0.13709(14) 0.0300(8) Uani 1 1 d . . .
H59 H 0.1488 0.3618 -0.1430 0.036 Uiso 1 1 calc R . .
C60 C 0.20424(11) 0.3700(2) -0.10116(13) 0.0299(8) Uani 1 1 d . . .
H60 H 0.2034 0.3244 -0.0843 0.036 Uiso 1 1 calc R . .
C61 C 0.23869(10) 0.41408(19) -0.08921(13) 0.0270(8) Uani 1 1 d . . .
C62 C 0.27373(10) 0.3876(2) -0.05284(14) 0.0315(8) Uani 1 1 d . . .
C63 C 0.30880(12) 0.4285(2) -0.03870(16) 0.0400(10) Uani 1 1 d . . .
H63 H 0.3101 0.4766 -0.0513 0.048 Uiso 1 1 calc R . .
C64 C 0.34147(12) 0.3993(2) -0.00646(15) 0.0376(9) Uani 1 1 d . . .
H64 H 0.3644 0.4286 0.0012 0.045 Uiso 1 1 calc R . .
C65 C 0.27629(14) 0.3144(3) -0.0348(2) 0.0816(19) Uani 1 1 d U . .
H65 H 0.2551 0.2821 -0.0452 0.098 Uiso 1 1 calc R . .
C66 C 0.30977(14) 0.2899(3) -0.0021(2) 0.087(2) Uani 1 1 d U . .
H66 H 0.3101 0.2412 0.0095 0.105 Uiso 1 1 calc R . .
C67 C 0.36837(9) 0.14726(17) -0.01379(12) 0.0198(7) Uani 1 1 d . . .
C68 C 0.34585(9) 0.07510(17) -0.01073(12) 0.0202(7) Uani 1 1 d . . .
C69 C 0.30828(9) 0.06301(17) -0.04003(12) 0.0203(7) Uani 1 1 d . . .
C70 C 0.28722(9) -0.00168(18) -0.03505(12) 0.0215(7) Uani 1 1 d . . .
C71 C 0.36131(9) 0.01836(19) 0.02287(12) 0.0242(7) Uani 1 1 d . . .
C72 C 0.34106(10) -0.04658(18) 0.02647(12) 0.0220(7) Uani 1 1 d . . .
C73 C 0.30314(9) -0.05834(17) -0.00222(12) 0.0185(7) Uani 1 1 d . . .
C74 C 0.28081(9) -0.13070(17) 0.00294(11) 0.0173(6) Uani 1 1 d . . .
C75 C 0.17834(10) -0.1570(2) 0.12940(13) 0.0294(8) Uani 1 1 d . . .
C76 C 0.16583(10) -0.15800(17) 0.18538(13) 0.0220(7) Uani 1 1 d . A .
C77 C 0.12622(10) -0.15248(18) 0.19480(13) 0.0243(7) Uani 1 1 d . . .
C78 C 0.11579(10) -0.15378(17) 0.24578(13) 0.0219(7) Uani 1 1 d . A .
C79 C 0.19421(10) -0.16532(17) 0.23061(13) 0.0235(7) Uani 1 1 d . . .
C80 C 0.18383(10) -0.16798(18) 0.28168(12) 0.0239(7) Uani 1 1 d . A .
C81 C 0.14396(10) -0.16216(17) 0.29098(12) 0.0220(7) Uani 1 1 d . . .
C82 C 0.13163(11) -0.1672(2) 0.34719(13) 0.0291(8) Uani 1 1 d . A .
C83 C 0.43794(10) 0.18525(18) -0.17710(13) 0.0238(7) Uani 1 1 d . . .
C84 C 0.46987(10) 0.17688(16) -0.21491(12) 0.0205(7) Uani 1 1 d . . .
C85 C 0.46022(9) 0.17453(17) -0.27062(13) 0.0218(7) Uani 1 1 d . . .
C86 C 0.51046(10) 0.17469(17) -0.19568(12) 0.0235(7) Uani 1 1 d . . .
C87 C 0.44472(9) 0.37385(17) -0.00637(13) 0.0214(7) Uani 1 1 d . . .
C88 C 0.47373(10) 0.43876(17) -0.00378(12) 0.0217(7) Uani 1 1 d . . .
C89 C 0.46252(9) 0.50408(18) -0.02893(13) 0.0228(7) Uani 1 1 d . . .
C90 C 0.51190(10) 0.43582(18) 0.02523(13) 0.0246(7) Uani 1 1 d . . .
F1 F 0.39803(6) 0.02605(11) 0.05203(8) 0.0380(5) Uani 1 1 d . . .
F2 F 0.35824(6) -0.09988(10) 0.05941(8) 0.0330(5) Uani 1 1 d . . .
F3 F 0.29122(6) 0.11600(10) -0.07346(7) 0.0288(4) Uani 1 1 d . . .
F4 F 0.25046(5) -0.00917(11) -0.06422(8) 0.0303(5) Uani 1 1 d . . .
F5 F 0.23387(6) -0.17018(11) 0.22456(8) 0.0313(5) Uani 1 1 d . A .
F6 F 0.21340(6) -0.17534(12) 0.32394(7) 0.0352(5) Uani 1 1 d . . .
F7 F 0.09652(6) -0.14501(12) 0.15267(7) 0.0350(5) Uani 1 1 d . A .
F8 F 0.07607(5) -0.14740(10) 0.25161(8) 0.0285(4) Uani 1 1 d . . .
F9 F 0.52485(6) 0.37307(11) 0.05067(9) 0.0399(5) Uani 1 1 d . . .
F10 F 0.42534(6) 0.51097(11) -0.05697(9) 0.0372(5) Uani 1 1 d . . .
F11 F 0.52280(6) 0.17202(11) -0.14211(7) 0.0294(4) Uani 1 1 d . . .
F12 F 0.42144(5) 0.17354(11) -0.29343(7) 0.0298(4) Uani 1 1 d . . .
H3A H 0.4526(13) -0.5302(11) 0.2824(16) 0.057(13) Uiso 1 1 d D . .
N1 N 0.26056(8) -0.25154(14) 0.09895(10) 0.0200(6) Uani 1 1 d . A .
N2 N 0.66404(8) -0.33075(14) 0.48819(10) 0.0216(6) Uani 1 1 d . . .
N3 N 0.45322(9) -0.47580(15) 0.28761(12) 0.0279(6) Uani 1 1 d D . .
N4 N 0.36416(8) 0.29988(14) -0.12304(10) 0.0200(6) Uani 1 1 d . . .
N5 N 0.46560(8) 0.19533(14) -0.02904(10) 0.0196(6) Uani 1 1 d . . .
N6 N 0.17194(8) 0.48898(16) -0.33776(11) 0.0258(6) Uani 1 1 d D . .
H6A H 0.1848 0.5145 -0.3612 0.031 Uiso 1 1 d RD . .
N7 N 0.34239(9) 0.33242(19) 0.01433(12) 0.0377(8) Uani 1 1 d . . .
N8 N 0.44299(8) 0.23067(15) 0.10897(10) 0.0245(6) Uani 1 1 d . . .
N9 N 0.14105(9) 0.48400(15) -0.20190(11) 0.0285(6) Uani 1 1 d . . .
H9C H 0.1505 0.4919 -0.2334 0.043 Uiso 1 1 d R . .
O1 O 0.37713(6) 0.16477(12) -0.05925(8) 0.0217(5) Uani 1 1 d . . .
O2 O 0.37676(7) 0.18153(13) 0.02921(9) 0.0318(6) Uani 1 1 d . . .
O3 O 0.24730(6) -0.12566(12) 0.01996(8) 0.0212(5) Uani 1 1 d . A .
O4 O 0.17718(8) -0.21766(14) 0.10593(9) 0.0331(6) Uani 1 1 d . A .
O5 O 0.1972(11) -0.111(2) 0.1146(4) 0.046(6) Uani 0.57(8) 1 d PU A 1
O5' O 0.1810(14) -0.0872(13) 0.1099(6) 0.032(6) Uani 0.43(8) 1 d P A 2
O6 O 0.11324(11) -0.11678(17) 0.36440(11) 0.0653(11) Uani 1 1 d . . .
O7 O 0.13913(9) -0.22666(13) 0.37157(9) 0.037 Uani 1 1 d . . .
O8 O 0.40662(7) 0.14858(13) -0.18618(10) 0.0326(6) Uani 1 1 d . . .
O9 O 0.44684(7) 0.23120(13) -0.13995(8) 0.0264(5) Uani 1 1 d . . .
O10 O 0.43570(7) 0.34533(12) -0.05167(9) 0.0246(5) Uani 1 1 d . . .
O11 O 0.43265(7) 0.35677(12) 0.03690(9) 0.0262(5) Uani 1 1 d . . .
Zn1 Zn 0.211747(10) -0.207566(19) 0.044349(13) 0.01751(10) Uani 1 1 d . . .
Zn2 Zn 0.392462(11) 0.28426(2) 0.063887(14) 0.02326(11) Uani 1 1 d . . .
Zn3 Zn 0.414707(10) 0.245243(19) -0.079350(13) 0.01677(10) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
H1WD O1W H1WA 109.5 . .
C74 O12 Zn1 144.1(2) . 7_545
N1 C1 C2 123.8(3) . .
N1 C1 H1 118.1 . .
C2 C1 H1 118.1 . .
C1 C2 C5 120.3(3) . .
C1 C2 H2 119.8 . .
C5 C2 H2 119.8 . .
N1 C3 C4 123.5(3) . .
N1 C3 H3 118.3 . .
C4 C3 H3 118.3 . .
C3 C4 C5 120.3(3) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
C2 C5 C4 115.5(3) . .
C2 C5 C6 121.2(3) . .
C4 C5 C6 123.3(3) . .
C7 C6 C9 117.2(3) . .
C7 C6 C5 121.4(3) . .
C9 C6 C5 121.4(3) . .
C8 C7 C6 121.7(3) . .
C8 C7 H7 119.1 . .
C6 C7 H7 119.1 . .
C7 C8 C11 120.6(3) . .
C7 C8 H8 119.7 . .
C11 C8 H8 119.7 . .
C10 C9 C6 121.3(3) . .
C10 C9 H9 119.4 . .
C6 C9 H9 119.4 . .
C9 C10 C11 120.6(3) . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
C8 C11 N3 117.9(3) . .
C8 C11 C10 118.3(3) . .
N3 C11 C10 123.7(3) . .
N3 C12 C15 118.7(3) . .
N3 C12 C13 123.9(3) . .
C15 C12 C13 117.3(3) . .
C14 C13 C12 120.6(3) . .
C14 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C13 C14 C17 122.6(3) . .
C13 C14 H14 118.7 . .
C17 C14 H14 118.7 . .
C16 C15 C12 121.8(3) . .
C16 C15 H15 119.1 . .
C12 C15 H15 119.1 . .
C15 C16 C17 121.0(3) . .
C15 C16 H16 119.5 . .
C17 C16 H16 119.5 . .
C14 C17 C16 116.6(3) . .
C14 C17 C18 120.1(3) . .
C16 C17 C18 123.3(3) . .
C19 C18 C21 115.5(3) . .
C19 C18 C17 121.6(3) . .
C21 C18 C17 122.8(3) . .
C20 C19 C18 121.1(3) . .
C20 C19 H19 119.4 . .
C18 C19 H19 119.4 . .
N2 C20 C19 123.3(3) . .
N2 C20 H20 118.4 . .
C19 C20 H20 118.4 . .
C22 C21 C18 120.0(3) . .
C22 C21 H21 120.0 . .
C18 C21 H21 120.0 . .
N2 C22 C21 123.7(3) . .
N2 C22 H22 118.2 . .
C21 C22 H22 118.2 . .
N4 C23 C24 123.4(3) . .
N4 C23 H23 118.3 . .
C24 C23 H23 118.3 . .
C23 C24 C27 121.2(3) . .
C23 C24 H24 119.4 . .
C27 C24 H24 119.4 . .
N4 C25 C26 123.9(3) . .
N4 C25 H25 118.0 . .
C26 C25 H25 118.0 . .
C25 C26 C27 120.7(3) . .
C25 C26 H26 119.7 . .
C27 C26 H26 119.7 . .
C24 C27 C26 114.8(3) . .
C24 C27 C28 122.0(3) . .
C26 C27 C28 123.1(3) . .
C31 C28 C29 116.6(3) . .
C31 C28 C27 122.4(3) . .
C29 C28 C27 121.0(3) . .
C30 C29 C28 122.4(3) . .
C30 C29 H29 118.8 . .
C28 C29 H29 118.8 . .
C29 C30 C33 120.8(3) . .
C29 C30 H30 119.6 . .
C33 C30 H30 119.6 . .
C32 C31 C28 121.8(3) . .
C32 C31 H31 119.1 . .
C28 C31 H31 119.1 . .
C31 C32 C33 120.5(3) . .
C31 C32 H32 119.7 . .
C33 C32 H32 119.7 . .
C30 C33 N6 124.2(3) . .
C30 C33 C32 117.8(3) . .
N6 C33 C32 117.8(3) . .
C37 C34 N6 124.6(3) . .
C37 C34 C35 118.0(3) . .
N6 C34 C35 117.4(3) . .
C36 C35 C34 120.4(3) . .
C36 C35 H35 119.8 . .
C34 C35 H35 119.8 . .
C35 C36 C39 122.9(3) . .
C35 C36 H36 118.6 . .
C39 C36 H36 118.6 . .
C38 C37 C34 120.6(3) . .
C38 C37 H37 119.7 . .
C34 C37 H37 119.7 . .
C37 C38 C39 121.8(3) . .
C37 C38 H38 119.1 . .
C39 C38 H38 119.1 . .
C36 C39 C38 116.2(3) . .
C36 C39 C40 122.1(3) . .
C38 C39 C40 121.8(3) . .
C44 C40 C41 114.4(3) 8_455 .
C44 C40 C39 122.4(3) 8_455 .
C41 C40 C39 123.2(3) . .
C42 C41 C40 121.2(3) 8_455 .
C42 C41 H41 119.4 8_455 .
C40 C41 H41 119.4 . .
N5 C42 C41 124.3(3) . 8_556
N5 C42 H42 117.8 . .
C41 C42 H42 117.8 8_556 .
N5 C43 C44 124.4(3) . .
N5 C43 H43 117.8 . .
C44 C43 H43 117.8 . .
C43 C44 C40 120.4(3) . 8_556
C43 C44 H44 119.8 . .
C40 C44 H44 119.8 8_556 .
N8 C45 C46 124.2(3) . .
N8 C45 H45 117.9 . .
C46 C45 H45 117.9 . .
C45 C46 C49 120.6(3) . .
C45 C46 H46 119.7 . .
C49 C46 H46 119.7 . .
N8 C47 C48 123.2(4) . .
N8 C47 H47 118.4 . .
C48 C47 H47 118.4 . .
C47 C48 C49 121.9(3) . .
C47 C48 H48 119.1 . .
C49 C48 H48 119.1 . .
C48 C49 C46 114.5(3) . .
C48 C49 C50 122.9(3) . .
C46 C49 C50 122.5(3) . .
C53 C50 C51 116.2(3) . .
C53 C50 C49 123.3(3) . .
C51 C50 C49 120.5(3) . .
C52 C51 C50 122.0(3) . .
C52 C51 H51 119.0 . .
C50 C51 H51 119.0 . .
C51 C52 C55 121.1(3) . .
C51 C52 H52 119.4 . .
C55 C52 H52 119.4 . .
C54 C53 C50 122.1(3) . .
C54 C53 H53 119.0 . .
C50 C53 H53 119.0 . .
C53 C54 C55 121.7(3) . .
C53 C54 H54 119.2 . .
C55 C54 H54 119.2 . .
C54 C55 C52 117.0(3) . .
C54 C55 N9 117.0(3) . 8_556
C52 C55 N9 126.0(3) . 8_556
N9 C56 C59 124.3(3) . .
N9 C56 C57 118.3(3) . .
C59 C56 C57 117.4(3) . .
C58 C57 C56 122.1(3) . .
C58 C57 H57 118.9 . .
C56 C57 H57 118.9 . .
C57 C58 C61 120.9(3) . .
C57 C58 H58 119.5 . .
C61 C58 H58 119.5 . .
C60 C59 C56 120.4(3) . .
C60 C59 H59 119.8 . .
C56 C59 H59 119.8 . .
C59 C60 C61 122.3(3) . .
C59 C60 H60 118.8 . .
C61 C60 H60 118.8 . .
C60 C61 C58 116.7(3) . .
C60 C61 C62 120.8(3) . .
C58 C61 C62 122.4(3) . .
C63 C62 C65 114.2(4) . .
C63 C62 C61 124.0(3) . .
C65 C62 C61 121.4(4) . .
C64 C63 C62 121.4(4) . .
C64 C63 H63 119.3 . .
C62 C63 H63 119.3 . .
N7 C64 C63 124.1(4) . .
N7 C64 H64 118.0 . .
C63 C64 H64 118.0 . .
C66 C65 C62 120.6(5) . .
C66 C65 H65 119.7 . .
C62 C65 H65 119.7 . .
N7 C66 C65 123.9(5) . .
N7 C66 H66 118.0 . .
C65 C66 H66 118.0 . .
O2 C67 O1 127.4(3) . .
O2 C67 C68 116.3(3) . .
O1 C67 C68 116.2(3) . .
C71 C68 C69 116.3(3) . .
C71 C68 C67 121.6(3) . .
C69 C68 C67 122.1(3) . .
F3 C69 C70 118.8(3) . .
F3 C69 C68 119.6(3) . .
C70 C69 C68 121.6(3) . .
F4 C70 C73 120.0(3) . .
F4 C70 C69 118.3(3) . .
C73 C70 C69 121.7(3) . .
F1 C71 C72 118.4(3) . .
F1 C71 C68 119.4(3) . .
C72 C71 C68 122.1(3) . .
F2 C72 C71 118.9(3) . .
F2 C72 C73 119.5(3) . .
C71 C72 C73 121.6(3) . .
C70 C73 C72 116.6(3) . .
C70 C73 C74 122.5(3) . .
C72 C73 C74 120.8(3) . .
O12 C74 O3 127.8(3) . .
O12 C74 C73 116.4(3) . .
O3 C74 C73 115.9(3) . .
O5 C75 O4 118.6(17) . .
O5 C75 O5' 30.2(9) . .
O4 C75 O5' 130.5(5) . .
O5 C75 C76 122.9(10) . .
O4 C75 C76 115.5(3) . .
O5' C75 C76 112.5(8) . .
C77 C76 C79 115.8(3) . .
C77 C76 C75 123.2(3) . .
C79 C76 C75 121.0(3) . .
F7 C77 C78 118.5(3) . .
F7 C77 C76 119.6(3) . .
C78 C77 C76 121.9(3) . .
F8 C78 C77 118.2(3) . .
F8 C78 C81 119.3(3) . .
C77 C78 C81 122.5(3) . .
F5 C79 C80 118.3(3) . .
F5 C79 C76 119.2(3) . .
C80 C79 C76 122.5(3) . .
F6 C80 C79 118.9(3) . .
F6 C80 C81 119.5(3) . .
C79 C80 C81 121.5(3) . .
C78 C81 C80 115.8(3) . .
C78 C81 C82 121.8(3) . .
C80 C81 C82 122.4(3) . .
O6 C82 O7 123.7(3) . .
O6 C82 C81 119.8(3) . .
O7 C82 C81 116.3(3) . .
O8 C83 O9 127.2(3) . .
O8 C83 C84 118.5(3) . .
O9 C83 C84 114.2(3) . .
C86 C84 C85 115.8(3) . .
C86 C84 C83 121.5(3) . .
C85 C84 C83 122.6(3) . .
F12 C85 C86 117.6(3) . 2_654
F12 C85 C84 120.5(3) . .
C86 C85 C84 121.8(3) 2_654 .
F11 C86 C85 117.5(3) . 2_654
F11 C86 C84 120.3(3) . .
C85 C86 C84 122.3(3) 2_654 .
O11 C87 O10 128.5(3) . .
O11 C87 C88 115.7(3) . .
O10 C87 C88 115.8(3) . .
C89 C88 C90 116.9(3) . .
C89 C88 C87 121.0(3) . .
C90 C88 C87 122.1(3) . .
F10 C89 C88 119.7(3) . .
F10 C89 C90 118.8(3) . 5_665
C88 C89 C90 121.5(3) . 5_665
F9 C90 C89 118.5(3) . 5_665
F9 C90 C88 119.8(3) . .
C89 C90 C88 121.7(3) 5_665 .
C3 N1 C1 116.4(3) . .
C3 N1 Zn1 126.2(2) . .
C1 N1 Zn1 117.4(2) . .
C20 N2 C22 116.3(3) . .
C20 N2 Zn1 120.5(2) . 8_546
C22 N2 Zn1 123.1(2) . 8_546
C12 N3 C11 129.8(3) . .
C12 N3 H3A 113(2) . .
C11 N3 H3A 117(2) . .
C25 N4 C23 116.0(3) . .
C25 N4 Zn3 124.4(2) . .
C23 N4 Zn3 119.3(2) . .
C43 N5 C42 115.2(3) . .
C43 N5 Zn3 125.4(2) . .
C42 N5 Zn3 119.3(2) . .
C34 N6 C33 128.2(3) . .
C34 N6 H6A 104.9 . .
C33 N6 H6A 104.9 . .
C64 N7 C66 115.4(3) . .
C64 N7 Zn2 125.5(3) . .
C66 N7 Zn2 118.8(3) . .
C45 N8 C47 115.6(3) . .
C45 N8 Zn2 121.6(2) . .
C47 N8 Zn2 122.8(2) . .
C56 N9 C55 129.1(3) . 8_455
C56 N9 H9C 109.0 . .
C55 N9 H9C 87.6 8_455 .
C67 O1 Zn3 129.3(2) . .
C67 O2 Zn2 145.1(2) . .
C74 O3 Zn1 129.0(2) . .
C75 O4 Zn1 106.9(2) . .
C82 O7 Zn2 102.2(2) . 4_545
C83 O9 Zn3 123.5(2) . .
C87 O10 Zn3 135.3(2) . .
C87 O11 Zn2 138.3(2) . .
O3 Zn1 O4 134.12(9) . .
O3 Zn1 O12 126.98(8) . 7_545
O4 Zn1 O12 98.88(9) . 7_545
O3 Zn1 N2 88.82(9) . 8_445
O4 Zn1 N2 94.58(10) . 8_445
O12 Zn1 N2 87.92(9) 7_545 8_445
O3 Zn1 N1 92.15(9) . .
O4 Zn1 N1 86.79(9) . .
O12 Zn1 N1 89.24(9) 7_545 .
N2 Zn1 N1 177.01(10) 8_445 .
O7 Zn2 O11 138.31(9) 4 .
O7 Zn2 O2 96.57(9) 4 .
O11 Zn2 O2 124.80(9) . .
O7 Zn2 N7 92.97(11) 4 .
O11 Zn2 N7 92.49(10) . .
O2 Zn2 N7 89.34(12) . .
O7 Zn2 N8 89.61(10) 4 .
O11 Zn2 N8 87.67(10) . .
O2 Zn2 N8 87.24(10) . .
N7 Zn2 N8 175.93(12) . .
O9 Zn3 O1 120.79(9) . .
O9 Zn3 O10 100.23(9) . .
O1 Zn3 O10 138.82(9) . .
O9 Zn3 N4 98.00(9) . .
O1 Zn3 N4 89.25(9) . .
O10 Zn3 N4 88.54(9) . .
O9 Zn3 N5 85.93(9) . .
O1 Zn3 N5 91.11(9) . .
O10 Zn3 N5 88.03(9) . .
N4 Zn3 N5 175.20(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W H1WD 0.8501 .
O1W H1WA 0.8501 .
O12 C74 1.249(4) .
O12 Zn1 2.088(2) 7_545
C1 N1 1.342(4) .
C1 C2 1.368(5) .
C1 H1 0.9300 .
C2 C5 1.400(4) .
C2 H2 0.9300 .
C3 N1 1.339(4) .
C3 C4 1.377(4) .
C3 H3 0.9300 .
C4 C5 1.400(4) .
C4 H4 0.9300 .
C5 C6 1.468(4) .
C6 C7 1.393(4) .
C6 C9 1.404(4) .
C7 C8 1.377(5) .
C7 H7 0.9300 .
C8 C11 1.394(4) .
C8 H8 0.9300 .
C9 C10 1.381(5) .
C9 H9 0.9300 .
C10 C11 1.397(5) .
C10 H10 0.9300 .
C11 N3 1.395(4) .
C12 N3 1.392(4) .
C12 C15 1.396(4) .
C12 C13 1.397(5) .
C13 C14 1.369(5) .
C13 H13 0.9300 .
C14 C17 1.396(4) .
C14 H14 0.9300 .
C15 C16 1.377(5) .
C15 H15 0.9300 .
C16 C17 1.399(4) .
C16 H16 0.9300 .
C17 C18 1.472(4) .
C18 C19 1.384(5) .
C18 C21 1.406(4) .
C19 C20 1.369(5) .
C19 H19 0.9300 .
C20 N2 1.341(4) .
C20 H20 0.9300 .
C21 C22 1.369(5) .
C21 H21 0.9300 .
C22 N2 1.343(4) .
C22 H22 0.9300 .
C23 N4 1.344(4) .
C23 C24 1.372(5) .
C23 H23 0.9300 .
C24 C27 1.396(4) .
C24 H24 0.9300 .
C25 N4 1.342(4) .
C25 C26 1.369(5) .
C25 H25 0.9300 .
C26 C27 1.401(4) .
C26 H26 0.9300 .
C27 C28 1.473(4) .
C28 C31 1.395(5) .
C28 C29 1.396(4) .
C29 C30 1.370(5) .
C29 H29 0.9300 .
C30 C33 1.391(5) .
C30 H30 0.9300 .
C31 C32 1.383(5) .
C31 H31 0.9300 .
C32 C33 1.405(5) .
C32 H32 0.9300 .
C33 N6 1.400(4) .
C34 C37 1.395(5) .
C34 N6 1.397(4) .
C34 C35 1.398(5) .
C35 C36 1.372(5) .
C35 H35 0.9300 .
C36 C39 1.389(4) .
C36 H36 0.9300 .
C37 C38 1.382(5) .
C37 H37 0.9300 .
C38 C39 1.406(4) .
C38 H38 0.9300 .
C39 C40 1.470(4) .
C40 C44 1.401(4) 8_455
C40 C41 1.402(5) .
C41 C42 1.360(5) 8_455
C41 H41 0.9300 .
C42 N5 1.341(4) .
C42 C41 1.360(5) 8_556
C42 H42 0.9300 .
C43 N5 1.338(4) .
C43 C44 1.376(5) .
C43 H43 0.9300 .
C44 C40 1.401(4) 8_556
C44 H44 0.9300 .
C45 N8 1.331(4) .
C45 C46 1.374(5) .
C45 H45 0.9300 .
C46 C49 1.392(5) .
C46 H46 0.9300 .
C47 N8 1.347(5) .
C47 C48 1.364(5) .
C47 H47 0.9300 .
C48 C49 1.387(5) .
C48 H48 0.9300 .
C49 C50 1.477(5) .
C50 C53 1.386(5) .
C50 C51 1.405(5) .
C51 C52 1.376(5) .
C51 H51 0.9300 .
C52 C55 1.394(5) .
C52 H52 0.9300 .
C53 C54 1.374(5) .
C53 H53 0.9300 .
C54 C55 1.392(5) .
C54 H54 0.9300 .
C55 N9 1.405(4) 8_556
C56 N9 1.385(4) .
C56 C59 1.393(5) .
C56 C57 1.402(5) .
C57 C58 1.368(5) .
C57 H57 0.9300 .
C58 C61 1.402(5) .
C58 H58 0.9300 .
C59 C60 1.380(5) .
C59 H59 0.9300 .
C60 C61 1.402(5) .
C60 H60 0.9300 .
C61 C62 1.467(5) .
C62 C63 1.393(5) .
C62 C65 1.401(6) .
C63 C64 1.375(5) .
C63 H63 0.9300 .
C64 N7 1.319(5) .
C64 H64 0.9300 .
C65 C66 1.371(6) .
C65 H65 0.9300 .
C66 N7 1.354(6) .
C66 H66 0.9300 .
C67 O2 1.243(4) .
C67 O1 1.255(4) .
C67 C68 1.517(4) .
C68 C71 1.385(5) .
C68 C69 1.386(4) .
C69 F3 1.350(4) .
C69 C70 1.382(4) .
C70 F4 1.351(3) .
C70 C73 1.378(4) .
C71 F1 1.350(3) .
C71 C72 1.367(4) .
C72 F2 1.349(4) .
C72 C73 1.389(4) .
C73 C74 1.524(4) .
C74 O3 1.255(4) .
C75 O5 1.139(13) .
C75 O4 1.246(4) .
C75 O5' 1.36(2) .
C75 C76 1.517(4) .
C76 C77 1.380(5) .
C76 C79 1.385(5) .
C77 F7 1.357(4) .
C77 C78 1.369(4) .
C78 F8 1.361(4) .
C78 C81 1.382(5) .
C79 F5 1.358(4) .
C79 C80 1.371(4) .
C80 F6 1.356(4) .
C80 C81 1.388(5) .
C81 C82 1.523(4) .
C82 O6 1.212(4) .
C82 O7 1.249(4) .
C83 O8 1.236(4) .
C83 O9 1.255(4) .
C83 C84 1.527(4) .
C84 C86 1.379(5) .
C84 C85 1.391(4) .
C85 F12 1.346(4) .
C85 C86 1.377(4) 2_654
C86 F11 1.352(4) .
C86 C85 1.377(4) 2_654
C87 O11 1.246(4) .
C87 O10 1.248(4) .
C87 C88 1.521(4) .
C88 C89 1.370(4) .
C88 C90 1.383(4) .
C89 F10 1.350(4) .
C89 C90 1.381(4) 5_665
C90 F9 1.347(4) .
C90 C89 1.381(4) 5_665
N1 Zn1 2.140(3) .
N2 Zn1 2.100(3) 8_546
N3 H3A 0.995(19) .
N4 Zn3 2.132(3) .
N5 Zn3 2.176(3) .
N6 H6A 0.9000 .
N7 Zn2 2.134(3) .
N8 Zn2 2.137(3) .
N9 C55 1.405(4) 8_455
N9 H9C 0.8998 .
O1 Zn3 2.032(2) .
O2 Zn2 2.093(2) .
O3 Zn1 2.046(2) .
O4 Zn1 2.057(2) .
O7 Zn2 2.057(3) 4_545
O9 Zn3 1.991(2) .
O10 Zn3 2.034(2) .
O11 Zn2 2.058(2) .
Zn1 O12 2.088(2) 7_545
Zn1 N2 2.100(3) 8_445
Zn2 O7 2.057(3) 4
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 C5 2.5(5) . .
N1 C3 C4 C5 1.1(5) . .
C1 C2 C5 C4 0.8(4) . .
C1 C2 C5 C6 -178.5(3) . .
C3 C4 C5 C2 -2.5(4) . .
C3 C4 C5 C6 176.8(3) . .
C2 C5 C6 C7 32.0(4) . .
C4 C5 C6 C7 -147.3(3) . .
C2 C5 C6 C9 -147.9(3) . .
C4 C5 C6 C9 32.8(4) . .
C9 C6 C7 C8 -4.0(5) . .
C5 C6 C7 C8 176.1(3) . .
C6 C7 C8 C11 3.4(5) . .
C7 C6 C9 C10 0.5(5) . .
C5 C6 C9 C10 -179.6(3) . .
C6 C9 C10 C11 3.7(5) . .
C7 C8 C11 N3 177.9(3) . .
C7 C8 C11 C10 0.8(5) . .
C9 C10 C11 C8 -4.3(5) . .
C9 C10 C11 N3 178.8(3) . .
N3 C12 C13 C14 178.6(3) . .
C15 C12 C13 C14 -3.4(5) . .
C12 C13 C14 C17 1.4(5) . .
N3 C12 C15 C16 -179.6(3) . .
C13 C12 C15 C16 2.2(5) . .
C12 C15 C16 C17 1.0(5) . .
C13 C14 C17 C16 1.7(5) . .
C13 C14 C17 C18 -179.2(3) . .
C15 C16 C17 C14 -2.9(5) . .
C15 C16 C17 C18 178.0(3) . .
C14 C17 C18 C19 23.0(5) . .
C16 C17 C18 C19 -158.0(3) . .
C14 C17 C18 C21 -154.8(3) . .
C16 C17 C18 C21 24.3(5) . .
C21 C18 C19 C20 -2.5(5) . .
C17 C18 C19 C20 179.6(3) . .
C18 C19 C20 N2 0.6(5) . .
C19 C18 C21 C22 1.7(5) . .
C17 C18 C21 C22 179.5(3) . .
C18 C21 C22 N2 1.2(5) . .
N4 C23 C24 C27 -0.7(5) . .
N4 C25 C26 C27 -1.4(5) . .
C23 C24 C27 C26 -0.6(5) . .
C23 C24 C27 C28 178.3(3) . .
C25 C26 C27 C24 1.6(5) . .
C25 C26 C27 C28 -177.3(3) . .
C24 C27 C28 C31 -164.9(3) . .
C26 C27 C28 C31 13.9(5) . .
C24 C27 C28 C29 13.4(5) . .
C26 C27 C28 C29 -167.8(3) . .
C31 C28 C29 C30 1.2(5) . .
C27 C28 C29 C30 -177.1(3) . .
C28 C29 C30 C33 -0.2(5) . .
C29 C28 C31 C32 -1.2(5) . .
C27 C28 C31 C32 177.1(3) . .
C28 C31 C32 C33 0.2(5) . .
C29 C30 C33 N6 -176.9(3) . .
C29 C30 C33 C32 -0.8(5) . .
C31 C32 C33 C30 0.8(5) . .
C31 C32 C33 N6 177.1(3) . .
C37 C34 C35 C36 1.5(5) . .
N6 C34 C35 C36 179.3(3) . .
C34 C35 C36 C39 0.2(5) . .
N6 C34 C37 C38 180.0(3) . .
C35 C34 C37 C38 -2.3(5) . .
C34 C37 C38 C39 1.6(5) . .
C35 C36 C39 C38 -1.0(5) . .
C35 C36 C39 C40 178.2(3) . .
C37 C38 C39 C36 0.1(5) . .
C37 C38 C39 C40 -179.1(3) . .
C36 C39 C40 C44 -12.7(5) . 8_455
C38 C39 C40 C44 166.5(3) . 8_455
C36 C39 C40 C41 166.8(3) . .
C38 C39 C40 C41 -14.0(5) . .
C44 C40 C41 C42 0.0(5) 8_455 8_455
C39 C40 C41 C42 -179.6(3) . 8_455
N5 C43 C44 C40 0.1(5) . 8_556
N8 C45 C46 C49 -0.7(6) . .
N8 C47 C48 C49 -0.3(7) . .
C47 C48 C49 C46 0.4(6) . .
C47 C48 C49 C50 179.7(4) . .
C45 C46 C49 C48 0.0(5) . .
C45 C46 C49 C50 -179.2(3) . .
C48 C49 C50 C53 -163.4(4) . .
C46 C49 C50 C53 15.8(5) . .
C48 C49 C50 C51 16.0(5) . .
C46 C49 C50 C51 -164.8(3) . .
C53 C50 C51 C52 -0.4(5) . .
C49 C50 C51 C52 -179.8(3) . .
C50 C51 C52 C55 -0.1(5) . .
C51 C50 C53 C54 0.4(5) . .
C49 C50 C53 C54 179.8(3) . .
C50 C53 C54 C55 0.1(5) . .
C53 C54 C55 C52 -0.6(5) . .
C53 C54 C55 N9 -178.1(3) . 8_556
C51 C52 C55 C54 0.6(5) . .
C51 C52 C55 N9 177.9(3) . 8_556
N9 C56 C57 C58 179.8(3) . .
C59 C56 C57 C58 2.4(5) . .
C56 C57 C58 C61 0.6(5) . .
N9 C56 C59 C60 178.9(3) . .
C57 C56 C59 C60 -3.8(5) . .
C56 C59 C60 C61 2.4(5) . .
C59 C60 C61 C58 0.7(5) . .
C59 C60 C61 C62 -177.0(3) . .
C57 C58 C61 C60 -2.2(5) . .
C57 C58 C61 C62 175.5(3) . .
C60 C61 C62 C63 -179.3(3) . .
C58 C61 C62 C63 3.1(5) . .
C60 C61 C62 C65 8.9(6) . .
C58 C61 C62 C65 -168.6(4) . .
C65 C62 C63 C64 -4.5(6) . .
C61 C62 C63 C64 -176.8(4) . .
C62 C63 C64 N7 -1.3(6) . .
C63 C62 C65 C66 5.5(8) . .
C61 C62 C65 C66 178.1(5) . .
C62 C65 C66 N7 -1.1(10) . .
O2 C67 C68 C71 -57.4(4) . .
O1 C67 C68 C71 121.1(3) . .
O2 C67 C68 C69 120.6(3) . .
O1 C67 C68 C69 -60.8(4) . .
C71 C68 C69 F3 179.7(3) . .
C67 C68 C69 F3 1.6(4) . .
C71 C68 C69 C70 1.2(5) . .
C67 C68 C69 C70 -177.0(3) . .
F3 C69 C70 F4 0.4(4) . .
C68 C69 C70 F4 178.9(3) . .
F3 C69 C70 C73 179.1(3) . .
C68 C69 C70 C73 -2.4(5) . .
C69 C68 C71 F1 179.1(3) . .
C67 C68 C71 F1 -2.8(5) . .
C69 C68 C71 C72 1.0(5) . .
C67 C68 C71 C72 179.2(3) . .
F1 C71 C72 F2 0.9(5) . .
C68 C71 C72 F2 179.0(3) . .
F1 C71 C72 C73 179.8(3) . .
C68 C71 C72 C73 -2.1(5) . .
F4 C70 C73 C72 180.0(3) . .
C69 C70 C73 C72 1.3(4) . .
F4 C70 C73 C74 0.0(4) . .
C69 C70 C73 C74 -178.7(3) . .
F2 C72 C73 C70 179.8(3) . .
C71 C72 C73 C70 0.9(5) . .
F2 C72 C73 C74 -0.2(4) . .
C71 C72 C73 C74 -179.1(3) . .
Zn1 O12 C74 O3 33.3(5) 7_545 .
Zn1 O12 C74 C73 -146.6(3) 7_545 .
C70 C73 C74 O12 119.8(3) . .
C72 C73 C74 O12 -60.2(4) . .
C70 C73 C74 O3 -60.2(4) . .
C72 C73 C74 O3 119.9(3) . .
O5 C75 C76 C77 114(3) . .
O4 C75 C76 C77 -85.4(4) . .
O5' C75 C76 C77 82(2) . .
O5 C75 C76 C79 -66(3) . .
O4 C75 C76 C79 94.1(4) . .
O5' C75 C76 C79 -98(2) . .
C79 C76 C77 F7 179.9(3) . .
C75 C76 C77 F7 -0.7(5) . .
C79 C76 C77 C78 0.3(5) . .
C75 C76 C77 C78 179.8(3) . .
F7 C77 C78 F8 -0.1(4) . .
C76 C77 C78 F8 179.4(3) . .
F7 C77 C78 C81 179.1(3) . .
C76 C77 C78 C81 -1.3(5) . .
C77 C76 C79 F5 -179.2(3) . .
C75 C76 C79 F5 1.3(5) . .
C77 C76 C79 C80 0.8(5) . .
C75 C76 C79 C80 -178.6(3) . .
F5 C79 C80 F6 0.0(4) . .
C76 C79 C80 F6 179.9(3) . .
F5 C79 C80 C81 179.0(3) . .
C76 C79 C80 C81 -1.1(5) . .
F8 C78 C81 C80 -179.7(3) . .
C77 C78 C81 C80 1.1(5) . .
F8 C78 C81 C82 2.2(5) . .
C77 C78 C81 C82 -177.0(3) . .
F6 C80 C81 C78 179.1(3) . .
C79 C80 C81 C78 0.1(5) . .
F6 C80 C81 C82 -2.8(5) . .
C79 C80 C81 C82 178.2(3) . .
C78 C81 C82 O6 -59.4(5) . .
C80 C81 C82 O6 122.6(4) . .
C78 C81 C82 O7 116.0(4) . .
C80 C81 C82 O7 -62.0(5) . .
O8 C83 C84 C86 -139.5(3) . .
O9 C83 C84 C86 41.8(4) . .
O8 C83 C84 C85 43.6(4) . .
O9 C83 C84 C85 -135.1(3) . .
C86 C84 C85 F12 177.5(3) . .
C83 C84 C85 F12 -5.5(5) . .
C86 C84 C85 C86 -3.9(4) . 2_654
C83 C84 C85 C86 173.1(3) . 2_654
C85 C84 C86 F11 -175.8(3) . .
C83 C84 C86 F11 7.1(4) . .
C85 C84 C86 C85 3.7(4) . 2_654
C83 C84 C86 C85 -173.4(3) . 2_654
O11 C87 C88 C89 -112.2(3) . .
O10 C87 C88 C89 66.9(4) . .
O11 C87 C88 C90 65.7(4) . .
O10 C87 C88 C90 -115.3(3) . .
C90 C88 C89 F10 -178.6(3) . .
C87 C88 C89 F10 -0.7(5) . .
C90 C88 C89 C90 -0.3(5) . 5_665
C87 C88 C89 C90 177.7(3) . 5_665
C89 C88 C90 F9 -179.6(3) . .
C87 C88 C90 F9 2.5(5) . .
C89 C88 C90 C89 0.3(5) . 5_665
C87 C88 C90 C89 -177.6(3) . 5_665
C4 C3 N1 C1 2.0(4) . .
C4 C3 N1 Zn1 -176.8(2) . .
C2 C1 N1 C3 -3.9(4) . .
C2 C1 N1 Zn1 175.1(2) . .
C19 C20 N2 C22 2.2(5) . .
C19 C20 N2 Zn1 -174.0(3) . 8_546
C21 C22 N2 C20 -3.1(5) . .
C21 C22 N2 Zn1 173.0(3) . 8_546
C15 C12 N3 C11 168.3(3) . .
C13 C12 N3 C11 -13.7(6) . .
C8 C11 N3 C12 161.8(3) . .
C10 C11 N3 C12 -21.2(5) . .
C26 C25 N4 C23 0.0(5) . .
C26 C25 N4 Zn3 173.8(3) . .
C24 C23 N4 C25 1.1(5) . .
C24 C23 N4 Zn3 -173.0(3) . .
C44 C43 N5 C42 1.9(5) . .
C44 C43 N5 Zn3 178.0(3) . .
C41 C42 N5 C43 -3.0(5) 8_556 .
C41 C42 N5 Zn3 -179.4(3) 8_556 .
C37 C34 N6 C33 -24.9(5) . .
C35 C34 N6 C33 157.4(3) . .
C30 C33 N6 C34 -18.8(5) . .
C32 C33 N6 C34 165.2(3) . .
C63 C64 N7 C66 5.9(6) . .
C63 C64 N7 Zn2 179.4(3) . .
C65 C66 N7 C64 -4.7(9) . .
C65 C66 N7 Zn2 -178.6(5) . .
C46 C45 N8 C47 0.8(5) . .
C46 C45 N8 Zn2 -176.9(3) . .
C48 C47 N8 C45 -0.3(6) . .
C48 C47 N8 Zn2 177.4(3) . .
C59 C56 N9 C55 -19.6(5) . 8_455
C57 C56 N9 C55 163.2(3) . 8_455
O2 C67 O1 Zn3 10.1(5) . .
C68 C67 O1 Zn3 -168.3(2) . .
O1 C67 O2 Zn2 21.6(6) . .
C68 C67 O2 Zn2 -160.0(3) . .
O12 C74 O3 Zn1 10.9(5) . .
C73 C74 O3 Zn1 -169.15(18) . .
O5 C75 O4 Zn1 -1(2) . .
O5' C75 O4 Zn1 33(3) . .
C76 C75 O4 Zn1 -162.2(2) . .
O6 C82 O7 Zn2 6.4(5) . 4_545
C81 C82 O7 Zn2 -168.8(2) . 4_545
O8 C83 O9 Zn3 9.3(5) . .
C84 C83 O9 Zn3 -172.18(19) . .
O11 C87 O10 Zn3 -23.7(5) . .
C88 C87 O10 Zn3 157.4(2) . .
O10 C87 O11 Zn2 -3.9(6) . .
C88 C87 O11 Zn2 175.0(2) . .
C74 O3 Zn1 O4 140.1(2) . .
C74 O3 Zn1 O12 -38.2(3) . 7_545
C74 O3 Zn1 N2 -124.7(3) . 8_445
C74 O3 Zn1 N1 52.4(3) . .
C75 O4 Zn1 O3 4.3(3) . .
C75 O4 Zn1 O12 -177.1(2) . 7_545
C75 O4 Zn1 N2 -88.5(2) . 8_445
C75 O4 Zn1 N1 94.2(2) . .
C3 N1 Zn1 O3 20.5(3) . .
C1 N1 Zn1 O3 -158.3(2) . .
C3 N1 Zn1 O4 -113.6(3) . .
C1 N1 Zn1 O4 67.6(2) . .
C3 N1 Zn1 O12 147.5(3) . 7_545
C1 N1 Zn1 O12 -31.4(2) . 7_545
C3 N1 Zn1 N2 129.3(18) . 8_445
C1 N1 Zn1 N2 -49.6(19) . 8_445
C87 O11 Zn2 O7 -158.4(3) . 4
C87 O11 Zn2 O2 29.8(4) . .
C87 O11 Zn2 N7 -61.2(3) . .
C87 O11 Zn2 N8 114.8(3) . .
C67 O2 Zn2 O7 144.0(4) . 4
C67 O2 Zn2 O11 -41.5(4) . .
C67 O2 Zn2 N7 51.1(4) . .
C67 O2 Zn2 N8 -126.7(4) . .
C64 N7 Zn2 O7 118.0(3) . 4
C66 N7 Zn2 O7 -68.7(4) . 4
C64 N7 Zn2 O11 -20.6(3) . .
C66 N7 Zn2 O11 152.7(4) . .
C64 N7 Zn2 O2 -145.4(3) . .
C66 N7 Zn2 O2 27.9(4) . .
C64 N7 Zn2 N8 -112.7(15) . .
C66 N7 Zn2 N8 60.5(16) . .
C45 N8 Zn2 O7 63.0(3) . 4
C47 N8 Zn2 O7 -114.6(3) . 4
C45 N8 Zn2 O11 -158.6(3) . .
C47 N8 Zn2 O11 23.8(3) . .
C45 N8 Zn2 O2 -33.6(3) . .
C47 N8 Zn2 O2 148.8(3) . .
C45 N8 Zn2 N7 -66.3(16) . .
C47 N8 Zn2 N7 116.1(15) . .
C83 O9 Zn3 O1 21.0(3) . .
C83 O9 Zn3 O10 -162.9(2) . .
C83 O9 Zn3 N4 -72.9(3) . .
C83 O9 Zn3 N5 109.9(3) . .
C67 O1 Zn3 O9 146.1(2) . .
C67 O1 Zn3 O10 -28.1(3) . .
C67 O1 Zn3 N4 -115.0(3) . .
C67 O1 Zn3 N5 60.2(3) . .
C87 O10 Zn3 O9 -140.2(3) . .
C87 O10 Zn3 O1 34.7(4) . .
C87 O10 Zn3 N4 121.9(3) . .
C87 O10 Zn3 N5 -54.7(3) . .
C25 N4 Zn3 O9 -85.2(3) . .
C23 N4 Zn3 O9 88.4(2) . .
C25 N4 Zn3 O1 153.8(2) . .
C23 N4 Zn3 O1 -32.6(2) . .
C25 N4 Zn3 O10 14.9(2) . .
C23 N4 Zn3 O10 -171.5(2) . .
C25 N4 Zn3 N5 59.5(12) . .
C23 N4 Zn3 N5 -127.0(11) . .
C43 N5 Zn3 O9 -113.4(3) . .
C42 N5 Zn3 O9 62.6(2) . .
C43 N5 Zn3 O1 7.4(3) . .
C42 N5 Zn3 O1 -176.7(2) . .
C43 N5 Zn3 O10 146.2(3) . .
C42 N5 Zn3 O10 -37.8(2) . .
C43 N5 Zn3 N4 101.7(12) . .
C42 N5 Zn3 N4 -82.4(12) . .
