#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/46/4334636.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_4334636
loop_
_publ_author_name
'Joseph Jankolovits'
'Jeff W. Kampf'
'Vincent L. Pecoraro'
_publ_contact_author             vlpec@umich.edu
_publ_section_title
;
 Isolation of Elusive Tetranuclear and Pentanuclear M(II)-Hydroximate
 Intermediates in the Assembly of Lanthanide [15-Metallacrown-5] Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5063
_journal_page_last               5076
_journal_paper_doi               10.1021/ic302831u
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C87.5 H75.9 B2 F8 N17.5 O10.2 Zn5'
_chemical_formula_weight         2036.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 93.190(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.048(4)
_cell_length_b                   23.873(3)
_cell_length_c                   18.784(3)
_cell_measurement_reflns_used    104052
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      1.75
_cell_volume                     8976(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker APEX-II'
_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      85(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0742
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18365
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.402
_exptl_absorpt_correction_T_max  0.8961
_exptl_absorpt_correction_T_min  0.8068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  Blessing, R. Acta Cryst. (1995) A51 33-38.
  Sheldrick, G.  SADABS (Version 2008/1) Bruker AXS area
  detector absorption and other corrections, University of
  Gottingen, Germany 2008.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       needle
_exptl_crystal_F_000             4148
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.059
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1315
_refine_ls_number_reflns         18365
_refine_ls_number_restraints     485
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0958P)²+11.0024P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1762
_reflns_number_gt                12758
_reflns_number_total             18365
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302831u_si_001_2.cif
_cod_data_source_block           Zn5(quinHA)4
_cod_original_formula_sum        'C87.50 H75.90 B2 F8 N17.50 O10.20 Zn5'
_cod_database_code               4334636
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.74174(2) 0.50639(2) -0.12673(3) 0.02613(13) Uani 1 1 d . . .
Zn2 Zn 0.77841(2) 0.36948(2) -0.19232(3) 0.02979(14) Uani 1 1 d . . .
Zn3 Zn 0.57602(2) 0.47878(2) -0.19766(3) 0.03061(14) Uani 1 1 d . . .
Zn4 Zn 0.70292(3) 0.64888(2) -0.16052(3) 0.03350(14) Uani 1 1 d . . .
Zn5 Zn 0.90458(3) 0.54134(2) -0.18144(3) 0.03426(15) Uani 1 1 d . . .
O1 O 0.69698(15) 0.34649(13) -0.25071(18) 0.0355(8) Uani 1 1 d . . .
O2 O 0.71050(14) 0.42597(12) -0.15387(16) 0.0286(7) Uani 1 1 d . . .
O3 O 0.54390(15) 0.55264(13) -0.23831(18) 0.0349(7) Uani 1 1 d . . .
O4 O 0.64660(14) 0.53142(12) -0.14864(17) 0.0289(7) Uani 1 1 d . . .
O5 O 0.78032(18) 0.67809(14) -0.2108(2) 0.0479(9) Uani 1 1 d . . .
O6 O 0.77318(14) 0.58811(12) -0.12983(17) 0.0315(7) Uani 1 1 d . . .
O7 O 0.93494(16) 0.47377(13) -0.2371(2) 0.0399(8) Uani 1 1 d . . .
O8 O 0.83429(15) 0.48415(12) -0.15439(18) 0.0321(7) Uani 1 1 d . . .
N1 N 0.54198(19) 0.41966(15) -0.2789(2) 0.0328(9) Uani 1 1 d . . .
N2 N 0.65022(17) 0.42105(15) -0.1931(2) 0.0286(8) Uani 1 1 d . . .
N3 N 0.62291(19) 0.68654(16) -0.2273(2) 0.0337(9) Uani 1 1 d . . .
N4 N 0.63575(18) 0.58626(15) -0.1721(2) 0.0298(8) Uani 1 1 d . . .
N5 N 0.9333(2) 0.60961(17) -0.2454(2) 0.0408(10) Uani 1 1 d . . .
N6 N 0.83147(18) 0.59800(15) -0.1653(2) 0.0313(8) Uani 1 1 d . . .
N7 N 0.85861(18) 0.33938(15) -0.2576(2) 0.0321(9) Uani 1 1 d . . .
N8 N 0.84500(18) 0.43242(15) -0.1865(2) 0.0320(9) Uani 1 1 d . . .
N55 N 0.7962(2) 0.31643(15) -0.1082(2) 0.0346(9) Uani 1 1 d . . .
N60 N 0.50996(18) 0.46323(15) -0.1209(2) 0.0320(9) Uani 1 1 d . . .
N65 N 0.6925(2) 0.69146(16) -0.0674(2) 0.0367(9) Uani 1 1 d U . .
N70 N 0.97944(19) 0.54935(17) -0.1041(2) 0.0394(10) Uani 1 1 d . . .
C1 C 0.6486(2) 0.38129(18) -0.2396(3) 0.0304(10) Uani 1 1 d . . .
C2 C 0.5843(2) 0.37786(19) -0.2842(3) 0.0330(10) Uani 1 1 d . . .
C3 C 0.5713(3) 0.3315(2) -0.3292(3) 0.0431(12) Uani 1 1 d . . .
H3 H 0.6034 0.3024 -0.3321 0.052 Uiso 1 1 calc R . .
C4 C 0.5122(3) 0.3289(2) -0.3684(3) 0.0519(15) Uani 1 1 d . . .
H4 H 0.5028 0.2979 -0.3991 0.062 Uiso 1 1 calc R . .
C5 C 0.4653(3) 0.3720(2) -0.3636(3) 0.0469(13) Uani 1 1 d . . .
C6 C 0.4025(3) 0.3723(3) -0.4022(4) 0.0665(19) Uani 1 1 d . . .
H6 H 0.3904 0.3420 -0.4330 0.080 Uiso 1 1 calc R . .
C7 C 0.3599(3) 0.4155(3) -0.3955(4) 0.083(3) Uani 1 1 d . . .
H7 H 0.3184 0.4155 -0.4225 0.100 Uiso 1 1 calc R . .
C8 C 0.3758(3) 0.4606(3) -0.3492(4) 0.074(2) Uani 1 1 d . . .
H8 H 0.3446 0.4900 -0.3439 0.089 Uiso 1 1 calc R . .
C9 C 0.4361(3) 0.4620(2) -0.3120(3) 0.0510(15) Uani 1 1 d . . .
H9 H 0.4472 0.4930 -0.2818 0.061 Uiso 1 1 calc R . .
C10 C 0.4818(2) 0.4183(2) -0.3177(3) 0.0397(12) Uani 1 1 d . . .
C11 C 0.5840(2) 0.59213(19) -0.2163(2) 0.0299(10) Uani 1 1 d . . .
C12 C 0.5746(2) 0.65007(19) -0.2449(3) 0.0318(10) Uani 1 1 d . . .
C13 C 0.5180(3) 0.6635(2) -0.2886(3) 0.0414(12) Uani 1 1 d . . .
H13 H 0.4849 0.6360 -0.3004 0.050 Uiso 1 1 calc R . .
C14 C 0.5111(2) 0.7170(2) -0.3141(3) 0.0432(12) Uani 1 1 d . . .
H14 H 0.4728 0.7271 -0.3433 0.052 Uiso 1 1 calc R . .
C15 C 0.5612(2) 0.7572(2) -0.2969(3) 0.0394(12) Uani 1 1 d . . .
C16 C 0.5581(3) 0.8133(2) -0.3222(3) 0.0473(13) Uani 1 1 d . . .
H16 H 0.5206 0.8252 -0.3514 0.057 Uiso 1 1 calc R . .
C17 C 0.6080(3) 0.8499(2) -0.3051(3) 0.0529(15) Uani 1 1 d . . .
H17 H 0.6052 0.8873 -0.3222 0.064 Uiso 1 1 calc R . .
C18 C 0.6642(3) 0.8327(2) -0.2620(3) 0.0584(16) Uani 1 1 d . . .
H18 H 0.6992 0.8586 -0.2509 0.070 Uiso 1 1 calc R . .
C19 C 0.6691(3) 0.7790(2) -0.2359(3) 0.0475(13) Uani 1 1 d . . .
H19 H 0.7070 0.7678 -0.2067 0.057 Uiso 1 1 calc R . .
C20 C 0.6177(3) 0.74094(19) -0.2528(3) 0.0374(11) Uani 1 1 d . . .
C21 C 0.8294(3) 0.6429(2) -0.2043(3) 0.0393(12) Uani 1 1 d . . .
C22 C 0.8902(3) 0.6515(2) -0.2447(3) 0.0439(12) Uani 1 1 d . . .
C23 C 0.8988(3) 0.7029(2) -0.2811(3) 0.0560(15) Uani 1 1 d . . .
H23 H 0.8657 0.7313 -0.2810 0.067 Uiso 1 1 calc R . .
C24 C 0.9559(4) 0.7102(3) -0.3161(4) 0.0660(18) Uani 1 1 d . . .
H24 H 0.9635 0.7445 -0.3398 0.079 Uiso 1 1 calc R . .
C25 C 1.0039(3) 0.6668(3) -0.3171(3) 0.0589(17) Uani 1 1 d . . .
C26 C 1.0646(4) 0.6716(3) -0.3520(4) 0.076(2) Uani 1 1 d . . .
H26 H 1.0738 0.7049 -0.3774 0.091 Uiso 1 1 calc R . .
C27 C 1.1097(4) 0.6293(4) -0.3494(4) 0.079(2) Uani 1 1 d . . .
H27 H 1.1504 0.6337 -0.3724 0.095 Uiso 1 1 calc R . .
C28 C 1.0975(3) 0.5787(3) -0.3131(4) 0.070(2) Uani 1 1 d . . .
H28 H 1.1294 0.5493 -0.3119 0.084 Uiso 1 1 calc R . .
C29 C 1.0382(3) 0.5729(3) -0.2794(3) 0.0561(16) Uani 1 1 d . . .
H29 H 1.0291 0.5389 -0.2555 0.067 Uiso 1 1 calc R . .
C30 C 0.9913(3) 0.6165(2) -0.2803(3) 0.0499(14) Uani 1 1 d . . .
C31 C 0.8958(2) 0.43196(19) -0.2266(3) 0.0342(10) Uani 1 1 d . . .
C32 C 0.9071(2) 0.3767(2) -0.2606(3) 0.0350(11) Uani 1 1 d . . .
C33 C 0.9676(2) 0.3653(2) -0.2933(3) 0.0448(13) Uani 1 1 d . . .
H33 H 1.0008 0.3935 -0.2960 0.054 Uiso 1 1 calc R . .
C34 C 0.9774(2) 0.3137(2) -0.3206(3) 0.0454(13) Uani 1 1 d . . .
H34 H 1.0182 0.3054 -0.3416 0.054 Uiso 1 1 calc R . .
C35 C 0.9276(2) 0.2725(2) -0.3180(3) 0.0386(11) Uani 1 1 d . . .
C36 C 0.9340(3) 0.2172(2) -0.3446(3) 0.0434(12) Uani 1 1 d . . .
H36 H 0.9740 0.2064 -0.3658 0.052 Uiso 1 1 calc R . .
C37 C 0.8836(3) 0.1795(2) -0.3401(3) 0.0464(13) Uani 1 1 d . . .
H37 H 0.8887 0.1426 -0.3579 0.056 Uiso 1 1 calc R . .
C38 C 0.8243(3) 0.1947(2) -0.3092(3) 0.0451(13) Uani 1 1 d . . .
H38 H 0.7895 0.1679 -0.3065 0.054 Uiso 1 1 calc R . .
C39 C 0.8157(2) 0.2477(2) -0.2828(3) 0.0387(11) Uani 1 1 d . . .
H39 H 0.7750 0.2576 -0.2624 0.046 Uiso 1 1 calc R . .
C40 C 0.8671(2) 0.2872(2) -0.2859(3) 0.0349(11) Uani 1 1 d . . .
N50 N 0.74659(18) 0.49536(16) -0.0167(2) 0.0321(9) Uani 1 1 d D . .
C50 C 0.7419(2) 0.4435(2) 0.0114(3) 0.0421(12) Uani 1 1 d D . .
H50 H 0.7344 0.4125 -0.0197 0.051 Uiso 1 1 calc R . .
C51 C 0.7477(3) 0.4344(3) 0.0835(3) 0.0599(17) Uani 1 1 d D . .
H51 H 0.7447 0.3975 0.1019 0.072 Uiso 1 1 calc R . .
C52 C 0.7578(3) 0.4791(4) 0.1290(3) 0.071(2) Uani 1 1 d D . .
H52 H 0.7614 0.4734 0.1791 0.086 Uiso 1 1 calc R . .
C53 C 0.7624(3) 0.5318(3) 0.1010(3) 0.0621(18) Uani 1 1 d D . .
H53 H 0.7694 0.5633 0.1315 0.075 Uiso 1 1 calc R . .
C54 C 0.7569(2) 0.5386(2) 0.0280(3) 0.0432(12) Uani 1 1 d D . .
H54 H 0.7606 0.5752 0.0087 0.052 Uiso 1 1 calc R . .
C55 C 0.7464(3) 0.2957(2) -0.0719(3) 0.0527(14) Uani 1 1 d . . .
H55 H 0.7016 0.3046 -0.0868 0.063 Uiso 1 1 calc R . .
C56 C 0.7587(4) 0.2609(3) -0.0125(4) 0.071(2) Uani 1 1 d . . .
H56 H 0.7225 0.2459 0.0118 0.085 Uiso 1 1 calc R . .
C57 C 0.8229(4) 0.2487(3) 0.0103(4) 0.0653(18) Uani 1 1 d . . .
H57 H 0.8321 0.2254 0.0507 0.078 Uiso 1 1 calc R . .
C58 C 0.8741(3) 0.2709(2) -0.0269(3) 0.0533(15) Uani 1 1 d . . .
H58 H 0.9194 0.2635 -0.0122 0.064 Uiso 1 1 calc R . .
C59 C 0.8586(3) 0.3037(2) -0.0851(3) 0.0435(12) Uani 1 1 d . . .
H59 H 0.8944 0.3182 -0.1107 0.052 Uiso 1 1 calc R . .
C60 C 0.5191(2) 0.42087(19) -0.0742(3) 0.0352(11) Uani 1 1 d . . .
H60 H 0.5559 0.3963 -0.0790 0.042 Uiso 1 1 calc R . .
C61 C 0.4774(3) 0.4117(2) -0.0196(3) 0.0449(13) Uani 1 1 d . . .
H61 H 0.4851 0.3812 0.0124 0.054 Uiso 1 1 calc R . .
C62 C 0.4244(3) 0.4476(2) -0.0122(3) 0.0484(14) Uani 1 1 d . . .
H62 H 0.3948 0.4422 0.0250 0.058 Uiso 1 1 calc R . .
C63 C 0.4148(3) 0.4911(3) -0.0594(3) 0.0511(15) Uani 1 1 d . . .
H63 H 0.3786 0.5163 -0.0549 0.061 Uiso 1 1 calc R . .
C64 C 0.4579(2) 0.4980(2) -0.1131(3) 0.0420(12) Uani 1 1 d . . .
H64 H 0.4508 0.5282 -0.1457 0.050 Uiso 1 1 calc R . .
C65 C 0.6330(3) 0.7072(2) -0.0469(3) 0.0435(12) Uani 1 1 d U . .
H65 H 0.5952 0.6996 -0.0781 0.052 Uiso 1 1 calc R . .
C66 C 0.6227(3) 0.7337(2) 0.0167(3) 0.0544(14) Uani 1 1 d U . .
H66 H 0.5793 0.7447 0.0289 0.065 Uiso 1 1 calc R . .
C67 C 0.6778(4) 0.7436(4) 0.0615(4) 0.079(2) Uani 1 1 d U . .
H67 H 0.6734 0.7627 0.1054 0.095 Uiso 1 1 calc R . .
C68 C 0.7398(4) 0.7255(4) 0.0421(4) 0.098(3) Uani 1 1 d U . .
H68 H 0.7783 0.7305 0.0734 0.117 Uiso 1 1 calc R . .
C69 C 0.7450(3) 0.7002(4) -0.0226(4) 0.079(2) Uani 1 1 d U . .
H69 H 0.7877 0.6885 -0.0362 0.094 Uiso 1 1 calc R . .
C70 C 1.0276(2) 0.5112(2) -0.0946(3) 0.0483(14) Uani 1 1 d . . .
H70 H 1.0275 0.4797 -0.1254 0.058 Uiso 1 1 calc R . .
C71 C 1.0777(3) 0.5161(3) -0.0412(4) 0.0589(17) Uani 1 1 d . . .
H71 H 1.1112 0.4880 -0.0356 0.071 Uiso 1 1 calc R . .
C72 C 1.0791(3) 0.5611(3) 0.0030(4) 0.0586(17) Uani 1 1 d . . .
H72 H 1.1133 0.5650 0.0398 0.070 Uiso 1 1 calc R . .
C73 C 1.0294(3) 0.6011(3) -0.0069(3) 0.0564(16) Uani 1 1 d . . .
H73 H 1.0292 0.6332 0.0229 0.068 Uiso 1 1 calc R . .
C74 C 0.9807(3) 0.5940(2) -0.0601(3) 0.0460(13) Uani 1 1 d . . .
H74 H 0.9466 0.6215 -0.0662 0.055 Uiso 1 1 calc R . .
N100 N 0.3417(5) 0.5888(3) -0.2485(5) 0.115(3) Uani 1 1 d U . .
C100 C 0.3204(7) 0.6078(4) -0.3131(6) 0.127(4) Uani 1 1 d U . .
H100 H 0.3047 0.5820 -0.3487 0.152 Uiso 1 1 calc R . .
C101 C 0.3211(5) 0.6649(4) -0.3288(6) 0.101(3) Uani 1 1 d U . .
H101 H 0.3069 0.6780 -0.3750 0.121 Uiso 1 1 calc R . .
C102 C 0.3420(3) 0.7012(3) -0.2777(5) 0.074(2) Uani 1 1 d U . .
H102 H 0.3426 0.7403 -0.2872 0.089 Uiso 1 1 calc R . .
C103 C 0.3618(4) 0.6820(3) -0.2137(5) 0.083(2) Uani 1 1 d U . .
H103 H 0.3758 0.7073 -0.1768 0.100 Uiso 1 1 calc R . .
C104 C 0.3621(4) 0.6252(3) -0.2010(5) 0.082(2) Uani 1 1 d U . .
H104 H 0.3779 0.6122 -0.1554 0.099 Uiso 1 1 calc R . .
N110 N 0.7641(7) 0.4593(6) -0.5229(6) 0.171(4) Uani 1 1 d U . .
C110 C 0.7067(7) 0.4399(7) -0.5010(8) 0.185(5) Uani 1 1 d U . .
H110 H 0.6659 0.4534 -0.5227 0.222 Uiso 1 1 calc R . .
C111 C 0.7049(6) 0.3994(6) -0.4462(6) 0.142(4) Uani 1 1 d U . .
H111 H 0.6636 0.3836 -0.4338 0.171 Uiso 1 1 calc R . .
C112 C 0.7602(5) 0.3842(4) -0.4132(4) 0.087(2) Uani 1 1 d U . .
H112 H 0.7600 0.3599 -0.3731 0.104 Uiso 1 1 calc R . .
C113 C 0.8186(5) 0.4035(4) -0.4370(5) 0.101(2) Uani 1 1 d U . .
H113 H 0.8594 0.3912 -0.4140 0.121 Uiso 1 1 calc R . .
C114 C 0.8208(6) 0.4394(5) -0.4918(6) 0.115(3) Uani 1 1 d U . .
H114 H 0.8627 0.4507 -0.5084 0.138 Uiso 1 1 calc R . .
N120 N 0.8022(6) 0.5387(4) -0.3434(6) 0.140(3) Uani 1 1 d U . .
C120 C 0.7411(7) 0.5174(5) -0.3201(5) 0.114(3) Uani 1 1 d U . .
H120 H 0.7408 0.4846 -0.2915 0.137 Uiso 1 1 calc R . .
C121 C 0.6854(7) 0.5430(5) -0.3382(6) 0.143(4) Uani 1 1 d U . .
H121 H 0.6441 0.5283 -0.3245 0.172 Uiso 1 1 calc R . .
C122 C 0.6869(7) 0.5933(5) -0.3786(7) 0.135(4) Uani 1 1 d U . .
H122 H 0.6466 0.6128 -0.3910 0.162 Uiso 1 1 calc R . .
C123 C 0.7455(7) 0.6134(5) -0.3993(7) 0.141(4) Uani 1 1 d U . .
H123 H 0.7459 0.6470 -0.4263 0.169 Uiso 1 1 calc R . .
C124 C 0.8040(7) 0.5868(5) -0.3825(7) 0.132(4) Uani 1 1 d U . .
H124 H 0.8450 0.6012 -0.3975 0.159 Uiso 1 1 calc R . .
B70 B 0.4252(10) 0.8006(10) -0.5334(11) 0.087(12) Uani 0.34 1 d PDU A 1
F70 F 0.3873(15) 0.8491(11) -0.5333(16) 0.115(13) Uani 0.34 1 d PDU A 1
F71 F 0.4778(10) 0.8073(12) -0.5759(9) 0.099(8) Uani 0.34 1 d PDU A 1
F72 F 0.3858(14) 0.7574(13) -0.5602(17) 0.158(16) Uani 0.34 1 d PDU A 1
F73 F 0.4490(10) 0.7891(10) -0.4652(10) 0.099(7) Uani 0.34 1 d PDU A 1
B7A B 0.4131(6) 0.7867(5) -0.5105(7) 0.070(5) Uani 0.66 1 d PDU B 2
F7A F 0.4183(5) 0.7836(4) -0.4372(5) 0.092(3) Uani 0.66 1 d PDU B 2
F7B F 0.3801(6) 0.7410(6) -0.5410(8) 0.098(4) Uani 0.66 1 d PDU B 2
F7C F 0.4759(6) 0.7888(6) -0.5360(7) 0.133(6) Uani 0.66 1 d PDU B 2
F7D F 0.3767(7) 0.8357(5) -0.5278(6) 0.065(3) Uani 0.66 1 d PDU B 2
C410 C 0.9764(9) 0.5426(9) -0.4610(9) 0.244(7) Uani 0.83 1 d PDU . 1
H410 H 0.9589 0.5718 -0.4332 0.293 Uiso 0.83 1 calc PR . 1
N410 C 0.9764(9) 0.5426(9) -0.4610(9) 0.244(7) Uani 0.17 1 d PU . 2
C411 C 0.9851(9) 0.4903(8) -0.4306(9) 0.242(7) Uani 0.83 1 d PDU C 1
H411 H 0.9751 0.4854 -0.3821 0.290 Uiso 0.83 1 calc PR C 1
N411 N 0.9851(9) 0.4903(8) -0.4306(9) 0.242(7) Uani 0.17 1 d PU D 2
C412 C 1.0076(8) 0.4451(8) -0.4673(7) 0.236(7) Uani 0.89 1 d PDU . 1
H412 H 1.0122 0.4088 -0.4470 0.283 Uiso 0.89 1 calc PR . 1
N412 N 1.0076(8) 0.4451(8) -0.4673(7) 0.236(7) Uani 0.17 1 d P . 2
B80 B 1.0676(6) 0.2525(5) -0.4908(6) 0.053(3) Uani 0.50 1 d PD E 1
F80 F 1.0884(4) 0.2303(3) -0.4296(4) 0.071(2) Uani 0.50 1 d PD E 1
F81 F 1.0148(5) 0.2883(6) -0.4776(6) 0.140(5) Uani 0.50 1 d PD E 1
F82 F 1.1125(4) 0.2874(5) -0.5155(6) 0.116(4) Uani 0.50 1 d PD E 1
F83 F 1.0369(8) 0.2138(5) -0.5372(6) 0.154(5) Uani 0.50 1 d PD E 1
N30A N 1.1489(7) 0.3594(7) -0.2853(11) 0.192(8) Uani 0.50 1 d PDU F 1
C30A C 1.1544(7) 0.4151(7) -0.2751(12) 0.189(8) Uani 0.50 1 d PDU F 1
H30A H 1.1453 0.4306 -0.2301 0.227 Uiso 0.50 1 calc PR F 1
C30B C 1.1730(9) 0.4493(7) -0.3286(14) 0.197(8) Uani 0.50 1 d PDU F 1
H30B H 1.1769 0.4885 -0.3208 0.237 Uiso 0.50 1 calc PR F 1
C30C C 1.1861(9) 0.4270(8) -0.3937(13) 0.199(8) Uani 0.50 1 d PDU F 1
H30C H 1.2007 0.4505 -0.4306 0.238 Uiso 0.50 1 calc PR F 1
C30D C 1.1781(9) 0.3707(9) -0.4053(12) 0.201(8) Uani 0.50 1 d PDU F 1
H30D H 1.1829 0.3550 -0.4512 0.241 Uiso 0.50 1 calc PR F 1
C30E C 1.1629(8) 0.3375(6) -0.3485(13) 0.188(8) Uani 0.50 1 d PDU F 1
H30E H 1.1623 0.2980 -0.3543 0.225 Uiso 0.50 1 calc PR F 1
B85 B 1.0937(5) 0.1401(5) -0.6235(7) 0.087(7) Uani 0.50 1 d PD G 2
F85 F 1.0933(4) 0.0921(3) -0.6647(6) 0.099(3) Uani 0.50 1 d PD G 2
F86 F 1.1185(3) 0.1308(3) -0.5543(5) 0.075(2) Uani 0.50 1 d PD G 2
F87 F 1.0286(3) 0.1613(4) -0.6228(5) 0.091(3) Uani 0.50 1 d PD G 2
F88 F 1.1324(3) 0.1803(3) -0.6536(6) 0.094(3) Uani 0.50 1 d PD G 2
O85 O 1.1542(10) 0.2964(11) -0.3954(12) 0.217(9) Uani 0.50 1 d PU H 2
O300 O 1.1964(16) 0.4250(16) -0.2773(17) 0.143(11) Uani 0.25 1 d PU I 2
O30A O 1.1896(19) 0.4544(15) -0.356(2) 0.143(12) Uani 0.25 1 d PU J 3
O400 O 0.5124(16) 0.4836(12) -0.5008(19) 0.120(12) Uani 0.40 1 d PU . 1
O401 O 0.4562(17) 0.6168(18) -0.4594(13) 0.103(10) Uani 0.20 1 d PU K -2
O40Z O 0.485(2) 0.5770(15) -0.4566(16) 0.091(10) Uani 0.20 1 d PU L -3
O40Y O 0.5393(15) 0.4566(12) -0.4938(18) 0.064(8) Uani 0.20 1 d PU M -3
O40A O 0.5127(12) 0.5436(13) -0.4432(14) 0.068(7) Uani 0.20 1 d PU N 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'
B B 0.0013 0.0007 '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
O4 Zn1 O8 153.35(13) . .
O4 Zn1 O6 90.05(12) . .
O8 Zn1 O6 87.41(12) . .
O4 Zn1 O2 87.41(11) . .
O8 Zn1 O2 87.87(11) . .
O6 Zn1 O2 164.16(13) . .
O4 Zn1 N50 103.37(14) . .
O8 Zn1 N50 103.23(14) . .
O6 Zn1 N50 98.69(14) . .
O2 Zn1 N50 97.11(14) . .
O1 Zn2 N8 139.27(15) . .
O1 Zn2 N55 110.96(15) . .
N8 Zn2 N55 109.57(16) . .
O1 Zn2 O2 80.64(12) . .
N8 Zn2 O2 86.66(13) . .
N55 Zn2 O2 102.93(14) . .
O1 Zn2 N7 101.86(14) . .
N8 Zn2 N7 76.73(14) . .
N55 Zn2 N7 97.31(15) . .
O2 Zn2 N7 157.23(13) . .
O3 Zn3 N2 146.14(14) . .
O3 Zn3 N60 102.74(14) . .
N2 Zn3 N60 110.45(15) . .
O3 Zn3 O4 80.40(12) . .
N2 Zn3 O4 84.96(13) . .
N60 Zn3 O4 104.47(14) . .
O3 Zn3 N1 102.85(14) . .
N2 Zn3 N1 77.75(14) . .
N60 Zn3 N1 100.84(15) . .
O4 Zn3 N1 153.09(14) . .
O5 Zn4 N4 138.04(16) . .
O5 Zn4 N65 110.62(16) . .
N4 Zn4 N65 111.19(16) . .
O5 Zn4 O6 80.91(13) . .
N4 Zn4 O6 87.17(13) . .
N65 Zn4 O6 102.10(14) . .
O5 Zn4 N3 98.67(15) . .
N4 Zn4 N3 77.15(14) . .
N65 Zn4 N3 100.43(15) . .
O6 Zn4 N3 156.05(14) . .
N6 Zn5 O7 147.63(15) . .
N6 Zn5 N70 109.87(16) . .
O7 Zn5 N70 102.20(16) . .
N6 Zn5 O8 83.94(13) . .
O7 Zn5 O8 80.12(12) . .
N70 Zn5 O8 112.05(15) . .
N6 Zn5 N5 78.08(16) . .
O7 Zn5 N5 102.69(15) . .
N70 Zn5 N5 96.86(16) . .
O8 Zn5 N5 149.83(15) . .
C1 O1 Zn2 109.3(3) . .
N2 O2 Zn2 109.2(2) . .
N2 O2 Zn1 116.9(2) . .
Zn2 O2 Zn1 119.48(13) . .
C11 O3 Zn3 109.8(3) . .
N4 O4 Zn1 118.1(2) . .
N4 O4 Zn3 109.8(2) . .
Zn1 O4 Zn3 121.71(14) . .
C21 O5 Zn4 109.7(3) . .
N6 O6 Zn1 116.1(2) . .
N6 O6 Zn4 108.8(2) . .
Zn1 O6 Zn4 117.81(14) . .
C31 O7 Zn5 109.4(3) . .
N8 O8 Zn1 120.5(2) . .
N8 O8 Zn5 111.0(2) . .
Zn1 O8 Zn5 122.84(14) . .
C2 N1 C10 119.4(4) . .
C2 N1 Zn3 111.7(3) . .
C10 N1 Zn3 128.5(3) . .
C1 N2 O2 114.3(3) . .
C1 N2 Zn3 118.8(3) . .
O2 N2 Zn3 125.6(2) . .
C12 N3 C20 119.2(4) . .
C12 N3 Zn4 112.1(3) . .
C20 N3 Zn4 128.7(3) . .
C11 N4 O4 114.1(4) . .
C11 N4 Zn4 119.6(3) . .
O4 N4 Zn4 124.8(3) . .
C22 N5 C30 119.0(5) . .
C22 N5 Zn5 112.2(3) . .
C30 N5 Zn5 128.6(4) . .
C21 N6 O6 114.0(4) . .
C21 N6 Zn5 117.8(3) . .
O6 N6 Zn5 126.1(2) . .
C32 N7 C40 119.2(4) . .
C32 N7 Zn2 111.5(3) . .
C40 N7 Zn2 128.8(3) . .
C31 N8 O8 113.7(4) . .
C31 N8 Zn2 120.1(3) . .
O8 N8 Zn2 124.6(3) . .
C55 N55 C59 117.6(5) . .
C55 N55 Zn2 121.5(4) . .
C59 N55 Zn2 120.8(3) . .
C60 N60 C64 118.1(4) . .
C60 N60 Zn3 121.7(3) . .
C64 N60 Zn3 120.0(4) . .
C69 N65 C65 117.8(5) . .
C69 N65 Zn4 120.3(4) . .
C65 N65 Zn4 121.7(3) . .
C70 N70 C74 118.0(5) . .
C70 N70 Zn5 122.1(4) . .
C74 N70 Zn5 119.9(3) . .
N2 C1 O1 125.9(4) . .
N2 C1 C2 114.1(4) . .
O1 C1 C2 120.0(4) . .
N1 C2 C3 122.9(4) . .
N1 C2 C1 117.0(4) . .
C3 C2 C1 120.1(4) . .
C4 C3 C2 119.0(5) . .
C3 C4 C5 119.9(5) . .
C4 C5 C6 123.5(5) . .
C4 C5 C10 118.3(5) . .
C6 C5 C10 118.2(5) . .
C7 C6 C5 120.3(5) . .
C6 C7 C8 121.3(6) . .
C9 C8 C7 119.9(6) . .
C8 C9 C10 120.6(5) . .
N1 C10 C9 120.1(4) . .
N1 C10 C5 120.3(4) . .
C9 C10 C5 119.6(5) . .
O3 C11 N4 125.9(4) . .
O3 C11 C12 119.9(4) . .
N4 C11 C12 114.1(4) . .
N3 C12 C13 123.4(4) . .
N3 C12 C11 116.3(4) . .
C13 C12 C11 120.3(4) . .
C14 C13 C12 118.8(5) . .
C13 C14 C15 119.8(5) . .
C14 C15 C20 118.8(4) . .
C14 C15 C16 123.1(5) . .
C20 C15 C16 118.1(5) . .
C17 C16 C15 120.7(5) . .
C16 C17 C18 120.3(5) . .
C19 C18 C17 121.0(6) . .
C18 C19 C20 119.2(5) . .
N3 C20 C19 119.4(4) . .
N3 C20 C15 120.0(4) . .
C19 C20 C15 120.6(4) . .
O5 C21 N6 126.2(5) . .
O5 C21 C22 120.2(4) . .
N6 C21 C22 113.6(4) . .
N5 C22 C23 123.5(5) . .
N5 C22 C21 117.1(4) . .
C23 C22 C21 119.4(5) . .
C24 C23 C22 118.1(6) . .
C23 C24 C25 120.2(6) . .
C30 C25 C24 118.3(6) . .
C30 C25 C26 118.4(7) . .
C24 C25 C26 123.2(6) . .
C27 C26 C25 120.7(7) . .
C26 C27 C28 121.4(6) . .
C29 C28 C27 118.9(7) . .
C28 C29 C30 120.8(6) . .
N5 C30 C29 119.4(5) . .
N5 C30 C25 120.8(6) . .
C29 C30 C25 119.8(5) . .
O7 C31 N8 125.7(4) . .
O7 C31 C32 120.8(4) . .
N8 C31 C32 113.5(4) . .
N7 C32 C33 122.7(4) . .
N7 C32 C31 116.6(4) . .
C33 C32 C31 120.7(4) . .
C34 C33 C32 119.0(5) . .
C33 C34 C35 120.5(5) . .
C34 C35 C36 124.2(5) . .
C34 C35 C40 117.6(4) . .
C36 C35 C40 118.2(5) . .
C37 C36 C35 120.8(5) . .
C36 C37 C38 120.4(5) . .
C39 C38 C37 121.0(5) . .
C38 C39 C40 119.8(5) . .
N7 C40 C39 119.2(4) . .
N7 C40 C35 121.0(4) . .
C39 C40 C35 119.8(4) . .
C54 N50 C50 118.3(4) . .
C54 N50 Zn1 121.4(3) . .
C50 N50 Zn1 120.2(3) . .
N50 C50 C51 121.8(6) . .
C50 C51 C52 119.6(6) . .
C53 C52 C51 119.1(6) . .
C52 C53 C54 119.0(6) . .
N50 C54 C53 122.2(5) . .
N55 C55 C56 121.5(6) . .
C57 C56 C55 119.8(6) . .
C56 C57 C58 118.3(6) . .
C59 C58 C57 118.9(6) . .
N55 C59 C58 123.8(6) . .
N60 C60 C61 122.6(5) . .
C60 C61 C62 118.7(5) . .
C63 C62 C61 119.1(5) . .
C62 C63 C64 119.6(5) . .
N60 C64 C63 121.8(5) . .
N65 C65 C66 124.2(5) . .
C67 C66 C65 117.2(6) . .
C66 C67 C68 119.2(6) . .
C69 C68 C67 119.0(7) . .
N65 C69 C68 122.5(6) . .
N70 C70 C71 122.2(6) . .
C72 C71 C70 119.9(6) . .
C71 C72 C73 118.2(6) . .
C74 C73 C72 119.4(6) . .
N70 C74 C73 122.3(5) . .
C104 N100 C100 117.8(8) . .
N100 C100 C101 121.0(10) . .
C102 C101 C100 119.1(10) . .
C103 C102 C101 119.4(8) . .
C102 C103 C104 119.7(9) . .
N100 C104 C103 123.0(9) . .
C110 N110 C114 118.1(11) . .
N110 C110 C111 121.5(13) . .
C112 C111 C110 119.0(12) . .
C111 C112 C113 118.6(10) . .
C114 C113 C112 122.5(10) . .
C113 C114 N110 119.9(11) . .
C124 N120 C120 121.0(11) . .
C121 C120 N120 119.6(12) . .
C120 C121 C122 119.6(14) . .
C123 C122 C121 120.0(12) . .
C124 C123 C122 121.5(13) . .
N120 C124 C123 118.2(13) . .
F71 B70 F73 109.3(12) . .
F71 B70 F72 108.6(12) . .
F73 B70 F72 110.8(13) . .
F71 B70 F70 110.1(12) . .
F73 B70 F70 109.2(12) . .
F72 B70 F70 108.8(12) . .
F7C B7A F7A 109.4(9) . .
F7C B7A F7B 108.1(8) . .
F7A B7A F7B 112.3(10) . .
F7C B7A F7D 111.3(10) . .
F7A B7A F7D 106.6(8) . .
F7B B7A F7D 109.2(9) . .
C412 C410 C411 123.1(17) 3_764 .
C412 C411 C410 122.7(19) . .
C411 C412 C410 114.2(15) . 3_764
F80 B80 F82 111.8(10) . .
F80 B80 F83 112.8(11) . .
F82 B80 F83 118.9(11) . .
F80 B80 F81 107.4(10) . .
F82 B80 F81 102.4(10) . .
F83 B80 F81 101.8(12) . .
C30A N30A C30E 119.4(10) . .
C30B C30A N30A 120.7(11) . .
C30A C30B C30C 119.8(11) . .
C30B C30C C30D 119.7(10) . .
C30E C30D C30C 118.1(10) . .
N30A C30E C30D 121.9(10) . .
F88 B85 F86 108.5(9) . .
F88 B85 F85 109.5(10) . .
F86 B85 F85 112.6(9) . .
F88 B85 F87 107.5(8) . .
F86 B85 F87 109.5(10) . .
F85 B85 F87 109.1(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 2.019(3) .
Zn1 O8 2.025(3) .
Zn1 O6 2.052(3) .
Zn1 O2 2.074(3) .
Zn1 N50 2.081(4) .
Zn2 O1 1.992(3) .
Zn2 N8 2.009(4) .
Zn2 N55 2.041(4) .
Zn2 O2 2.075(3) .
Zn2 N7 2.196(4) .
Zn3 O3 2.013(3) .
Zn3 N2 2.026(4) .
Zn3 N60 2.046(4) .
Zn3 O4 2.070(3) .
Zn3 N1 2.161(4) .
Zn4 O5 1.988(4) .
Zn4 N4 2.016(4) .
Zn4 N65 2.045(4) .
Zn4 O6 2.081(3) .
Zn4 N3 2.175(4) .
Zn5 N6 2.030(4) .
Zn5 O7 2.034(3) .
Zn5 N70 2.039(4) .
Zn5 O8 2.046(3) .
Zn5 N5 2.123(4) .
O1 C1 1.303(5) .
O2 N2 1.385(4) .
O3 C11 1.291(5) .
O4 N4 1.394(4) .
O5 C21 1.294(6) .
O6 N6 1.397(5) .
O7 C31 1.291(5) .
O8 N8 1.396(4) .
N1 C2 1.317(6) .
N1 C10 1.374(6) .
N2 C1 1.289(6) .
N3 C12 1.330(6) .
N3 C20 1.386(6) .
N4 C11 1.301(6) .
N5 C22 1.321(7) .
N5 C30 1.376(7) .
N6 C21 1.298(6) .
N7 C32 1.322(6) .
N7 C40 1.369(6) .
N8 C31 1.301(6) .
N55 C55 1.335(7) .
N55 C59 1.337(6) .
N60 C60 1.345(6) .
N60 C64 1.349(6) .
N65 C69 1.326(7) .
N65 C65 1.326(6) .
N70 C70 1.332(6) .
N70 C74 1.349(7) .
C1 C2 1.500(6) .
C2 C3 1.408(6) .
C3 C4 1.362(7) .
C4 C5 1.399(7) .
C5 C6 1.418(7) .
C5 C10 1.430(7) .
C6 C7 1.349(9) .
C7 C8 1.409(9) .
C8 C9 1.363(7) .
C9 C10 1.396(7) .
C11 C12 1.492(6) .
C12 C13 1.402(7) .
C13 C14 1.367(7) .
C14 C15 1.413(7) .
C15 C20 1.420(7) .
C15 C16 1.421(7) .
C16 C17 1.353(8) .
C17 C18 1.412(8) .
C18 C19 1.374(7) .
C19 C20 1.396(7) .
C21 C22 1.486(7) .
C22 C23 1.419(7) .
C23 C24 1.362(9) .
C24 C25 1.416(10) .
C25 C30 1.416(8) .
C25 C26 1.419(9) .
C26 C27 1.354(11) .
C27 C28 1.414(10) .
C28 C29 1.385(8) .
C29 C30 1.402(9) .
C31 C32 1.490(7) .
C32 C33 1.415(7) .
C33 C34 1.353(7) .
C34 C35 1.404(7) .
C35 C36 1.419(7) .
C35 C40 1.428(7) .
C36 C37 1.360(8) .
C37 C38 1.399(7) .
C38 C39 1.374(7) .
C39 C40 1.400(7) .
N50 C54 1.340(6) .
N50 C50 1.351(6) .
C50 C51 1.369(8) .
C51 C52 1.374(10) .
C52 C53 1.370(10) .
C53 C54 1.380(8) .
C55 C56 1.402(9) .
C56 C57 1.365(9) .
C57 C58 1.379(9) .
C58 C59 1.367(8) .
C60 C61 1.376(7) .
C61 C62 1.379(8) .
C62 C63 1.373(8) .
C63 C64 1.374(8) .
C65 C66 1.377(8) .
C66 C67 1.371(9) .
C67 C68 1.386(10) .
C68 C69 1.367(9) .
C70 C71 1.384(8) .
C71 C72 1.356(9) .
C72 C73 1.387(9) .
C73 C74 1.367(8) .
N100 C104 1.297(11) .
N100 C100 1.343(13) .
C100 C101 1.395(12) .
C101 C102 1.343(12) .
C102 C103 1.326(11) .
C103 C104 1.375(9) .
N110 C110 1.327(15) .
N110 C114 1.337(15) .
C110 C111 1.413(15) .
C111 C112 1.293(12) .
C112 C113 1.356(12) .
C113 C114 1.342(13) .
N120 C124 1.363(14) .
N120 C120 1.419(15) .
C120 C121 1.300(15) .
C121 C122 1.422(15) .
C122 C123 1.345(16) .
C123 C124 1.355(16) .
B70 F71 1.367(14) .
B70 F73 1.369(15) .
B70 F72 1.377(14) .
B70 F70 1.385(14) .
B7A F7C 1.372(11) .
B7A F7A 1.376(12) .
B7A F7B 1.384(11) .
B7A F7D 1.406(11) .
C410 C412 1.432(19) 3_764
C410 C411 1.380(10) .
C411 C412 1.370(9) .
C412 C410 1.432(19) 3_764
B80 F80 1.312(10) .
B80 F82 1.328(11) .
B80 F83 1.389(12) .
B80 F81 1.394(12) .
N30A C30A 1.346(9) .
N30A C30E 1.342(9) .
C30A C30B 1.364(10) .
C30B C30C 1.372(12) .
C30C C30D 1.370(11) .
C30D C30E 1.376(10) .
B85 F88 1.375(10) .
B85 F86 1.384(11) .
B85 F85 1.383(12) .
B85 F87 1.401(11) .
O400 O400 0.93(5) 3_664
