#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:18:57 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179747 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/43/7004371.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_7004371
loop_
_publ_author_name
'Buchholz, Rebecca R.'
'Etienne, Morgan E.'
'Dorgelo, Anneke'
'Mirams, Ruth E.'
'Smith, Sarah J.'
'Chow, Shiao Yun'
'Hanton, Lyall R.'
'Jameson, Geoffrey B.'
'Schenk, Gerhard'
'Gahan, Lawrence R.'
_publ_section_title
;
 A structural and catalytic model for zinc phosphoesterases
;
_journal_issue                   43
_journal_name_full               'Dalton Transactions'
_journal_page_first              6045
_journal_page_last               6054
_journal_paper_doi               10.1039/b806391e
_journal_year                    2008
_chemical_formula_sum            'C101 H116 F18 Li N16 O25 P5 Zn8'
_chemical_formula_weight         2980.85
_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                 104.92(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.560(3)
_cell_length_b                   40.130(2)
_cell_length_c                   19.710(3)
_cell_measurement_reflns_used    8785
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      24.79
_cell_measurement_theta_min      2.24
_cell_volume                     12657(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEXII (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'φ and ω '
_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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            80413
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         4.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.650
_exptl_absorpt_correction_T_max  0.8760
_exptl_absorpt_correction_T_min  0.6727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             6056
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
See above in refine_special_details.
Note: as solvent identity is not known, F(000), density,
molecular formula and molar mass have not been adjusted.
;
_refine_diff_density_max         1.515
_refine_diff_density_min         -1.514
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2352
_refine_ls_number_reflns         19659
_refine_ls_number_restraints     4700
_refine_ls_restrained_S_all      0.877
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0994
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0926P)²+285.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2384
_refine_ls_wR_factor_ref         0.2491
_reflns_number_gt                15122
_reflns_number_total             19659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b806391e.txt
_cod_data_source_block           lg3_disordered
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7004371
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
C1 C 0.6001(5) 0.2011(2) 0.3679(5) 0.0293(15) Uani 1 1 d U . .
C2 C 0.6389(5) 0.2319(2) 0.4101(5) 0.0302(15) Uani 1 1 d U . .
H2A H 0.6254 0.2318 0.4552 0.036 Uiso 1 1 calc R . .
H2B H 0.6993 0.2309 0.4188 0.036 Uiso 1 1 calc R . .
C3 C 0.5215(5) 0.2701(2) 0.3761(5) 0.0289(15) Uani 1 1 d U . .
H3A H 0.5230 0.2844 0.4160 0.035 Uiso 1 1 calc R . .
H3B H 0.4940 0.2494 0.3828 0.035 Uiso 1 1 calc R . .
C4 C 0.4728(5) 0.2867(2) 0.3108(5) 0.0317(14) Uani 1 1 d U . .
C5 C 0.4118(5) 0.3114(2) 0.3081(6) 0.0372(16) Uani 1 1 d U . .
H5 H 0.4008 0.3190 0.3494 0.045 Uiso 1 1 calc R . .
C6 C 0.3682(6) 0.3245(2) 0.2446(6) 0.0391(17) Uani 1 1 d U . .
H6 H 0.3286 0.3411 0.2430 0.047 Uiso 1 1 calc R . .
C7 C 0.3836(6) 0.3130(2) 0.1850(6) 0.0401(17) Uani 1 1 d U . .
H7 H 0.3546 0.3214 0.1416 0.048 Uiso 1 1 calc R . .
C8 C 0.4441(5) 0.2880(2) 0.1897(5) 0.0340(16) Uani 1 1 d U . .
H8 H 0.4537 0.2796 0.1484 0.041 Uiso 1 1 calc R . .
C9 C 0.6707(3) 0.29170(17) 0.4038(4) 0.0313(14) Uani 1 1 d DU . .
H9A H 0.6774 0.2934 0.4541 0.038 Uiso 1 1 calc R A 1
H9B H 0.7250 0.2871 0.3958 0.038 Uiso 1 1 calc R A 1
C27 C 0.8358(5) 0.2043(2) 0.0824(5) 0.0353(16) Uani 1 1 d DU . .
H27A H 0.7962 0.2179 0.0987 0.042 Uiso 1 1 calc R B 1
H27B H 0.8256 0.2081 0.0323 0.042 Uiso 1 1 calc R B 1
C28 C 0.9825(6) 0.2010(2) 0.0837(6) 0.0381(16) Uani 1 1 d U . .
H28A H 1.0040 0.2180 0.0579 0.046 Uiso 1 1 calc R D .
H28B H 0.9551 0.1842 0.0503 0.046 Uiso 1 1 calc R . .
C29 C 1.0557(6) 0.1849(3) 0.1372(6) 0.0452(16) Uani 1 1 d U D .
C30 C 1.1160(7) 0.1685(3) 0.1136(7) 0.0529(19) Uani 1 1 d U . .
H30 H 1.1129 0.1672 0.0658 0.063 Uiso 1 1 calc R D .
C31 C 1.1805(7) 0.1540(3) 0.1619(7) 0.058(2) Uani 1 1 d U D .
H31 H 1.2227 0.1433 0.1471 0.070 Uiso 1 1 calc R . .
C32 C 1.1836(7) 0.1551(3) 0.2318(7) 0.058(2) Uani 1 1 d U . .
H32 H 1.2261 0.1445 0.2647 0.070 Uiso 1 1 calc R D .
C33 C 1.1203(7) 0.1729(3) 0.2527(7) 0.0536(19) Uani 1 1 d U D .
H33 H 1.1231 0.1753 0.3001 0.064 Uiso 1 1 calc R . .
C34 C 0.9180(5) 0.2539(2) 0.1084(5) 0.0272(15) Uani 1 1 d U . .
H34A H 0.8753 0.2629 0.1288 0.033 Uiso 1 1 calc R D .
H34B H 0.9031 0.2595 0.0589 0.033 Uiso 1 1 calc R . .
C35 C 1.0012(5) 0.2697(2) 0.1436(5) 0.0304(14) Uani 1 1 d U D .
C36 C 1.0399(5) 0.2890(2) 0.1009(5) 0.0353(16) Uani 1 1 d U . .
H36 H 1.0159 0.2902 0.0528 0.042 Uiso 1 1 calc R D .
C37 C 1.1140(6) 0.3065(3) 0.1301(6) 0.0409(17) Uani 1 1 d U D .
C38 C 1.1467(6) 0.3043(3) 0.2009(6) 0.0439(17) Uani 1 1 d U . .
H38 H 1.1946 0.3166 0.2209 0.053 Uiso 1 1 calc R D .
C39 C 1.1130(6) 0.2851(3) 0.2446(6) 0.0398(15) Uani 1 1 d U D .
C40 C 1.0365(5) 0.2684(2) 0.2141(5) 0.0342(14) Uani 1 1 d U . .
C41 C 1.1498(7) 0.3290(3) 0.0820(6) 0.053(3) Uani 1 1 d U . .
H41A H 1.1171 0.3265 0.0344 0.079 Uiso 1 1 calc R D .
H41B H 1.2066 0.3227 0.0852 0.079 Uiso 1 1 calc R . .
H41C H 1.1480 0.3518 0.0963 0.079 Uiso 1 1 calc R . .
C42 C 1.1520(6) 0.2827(2) 0.3204(5) 0.0425(15) Uani 1 1 d DU . .
H42A H 1.1709 0.2599 0.3301 0.051 Uiso 1 1 calc R C 1
H42B H 1.2016 0.2966 0.3304 0.051 Uiso 1 1 calc R C 1
C76 C 0.5874(5) 0.2211(2) 0.1138(5) 0.0291(15) Uani 1 1 d U . .
C77 C 0.5592(5) 0.1880(2) 0.0810(5) 0.0287(15) Uani 1 1 d U . .
H77A H 0.5429 0.1906 0.0304 0.034 Uiso 1 1 calc R . .
H77B H 0.6058 0.1726 0.0926 0.034 Uiso 1 1 calc R . .
C78 C 0.4127(5) 0.1932(2) 0.0785(5) 0.0342(16) Uani 1 1 d U . .
H78A H 0.3729 0.1799 0.0446 0.041 Uiso 1 1 calc R . .
H78B H 0.4253 0.2128 0.0543 0.041 Uiso 1 1 calc R . .
C79 C 0.3719(5) 0.2043(2) 0.1351(5) 0.0333(14) Uani 1 1 d U . .
C80 C 0.3005(6) 0.2240(3) 0.1165(6) 0.0433(17) Uani 1 1 d U . .
H80 H 0.2774 0.2300 0.0699 0.052 Uiso 1 1 calc R . .
C81 C 0.2640(6) 0.2347(3) 0.1694(6) 0.0460(18) Uani 1 1 d U . .
H81 H 0.2163 0.2479 0.1588 0.055 Uiso 1 1 calc R . .
C82 C 0.3011(6) 0.2249(3) 0.2389(6) 0.0414(17) Uani 1 1 d U . .
H82 H 0.2776 0.2313 0.2751 0.050 Uiso 1 1 calc R . .
C83 C 0.3732(5) 0.2057(2) 0.2529(5) 0.0327(16) Uani 1 1 d U . .
H83 H 0.3987 0.1996 0.2989 0.039 Uiso 1 1 calc R . .
C84 C 0.4784(6) 0.1385(2) 0.0810(5) 0.0345(16) Uani 1 1 d U . .
H84A H 0.5312 0.1270 0.0980 0.041 Uiso 1 1 calc R . .
H84B H 0.4641 0.1378 0.0301 0.041 Uiso 1 1 calc R . .
C85 C 0.4121(6) 0.1202(2) 0.1061(6) 0.0374(15) Uani 1 1 d U . .
C86 C 0.3438(6) 0.1069(2) 0.0588(6) 0.0424(17) Uani 1 1 d U . .
H86 H 0.3372 0.1112 0.0113 0.051 Uiso 1 1 calc R . .
C87 C 0.2834(6) 0.0873(3) 0.0784(6) 0.0442(17) Uani 1 1 d U . .
C88 C 0.2940(6) 0.0821(2) 0.1477(6) 0.0417(17) Uani 1 1 d U . .
H88 H 0.2546 0.0691 0.1617 0.050 Uiso 1 1 calc R . .
C89 C 0.3611(6) 0.0952(2) 0.2006(6) 0.0385(15) Uani 1 1 d U . .
C90 C 0.4219(5) 0.1145(2) 0.1782(5) 0.0336(14) Uani 1 1 d U D .
C91 C 0.2091(7) 0.0729(3) 0.0230(7) 0.062(3) Uani 1 1 d U . .
H91A H 0.2130 0.0794 -0.0229 0.093 Uiso 1 1 calc R . .
H91B H 0.1580 0.0812 0.0309 0.093 Uiso 1 1 calc R . .
H91C H 0.2100 0.0490 0.0263 0.093 Uiso 1 1 calc R . .
C92 C 0.3662(6) 0.0906(3) 0.2758(6) 0.0430(16) Uani 1 1 d U D .
H92A H 0.3170 0.0787 0.2806 0.052 Uiso 1 1 calc R . .
H92B H 0.3666 0.1122 0.2977 0.052 Uiso 1 1 calc R . .
C99 C 0.4566(8) 0.0726(3) 0.3903(7) 0.0562(19) Uani 1 1 d U D .
H99A H 0.4978 0.0560 0.4121 0.067 Uiso 1 1 calc R . .
H99B H 0.4047 0.0672 0.4021 0.067 Uiso 1 1 calc R . .
C100 C 0.4861(8) 0.1068(3) 0.4189(7) 0.0570(19) Uani 1 1 d U D .
H10A H 0.4440 0.1236 0.4002 0.068 Uiso 1 1 calc R . .
H10B H 0.4984 0.1071 0.4697 0.068 Uiso 1 1 calc R . .
C101 C 0.8545(8) 0.2172(4) 0.4461(7) 0.075(4) Uani 1 1 d U . .
H10C H 0.8769 0.2068 0.4908 0.113 Uiso 1 1 calc R . .
H10D H 0.8108 0.2324 0.4495 0.113 Uiso 1 1 calc R . .
H10E H 0.8980 0.2293 0.4325 0.113 Uiso 1 1 calc R . .
N1 N 0.6083(4) 0.26269(17) 0.3728(4) 0.0268(12) Uani 1 1 d U D .
N2 N 0.4884(4) 0.27585(18) 0.2508(4) 0.0288(13) Uani 1 1 d U . .
N5 N 0.9199(4) 0.21638(19) 0.1162(4) 0.0317(13) Uani 1 1 d U D .
N6 N 1.0562(5) 0.1864(2) 0.2043(5) 0.0478(16) Uani 1 1 d U . .
N13 N 0.4895(4) 0.17385(19) 0.1036(4) 0.0312(13) Uani 1 1 d U . .
N14 N 0.4072(4) 0.19556(19) 0.2004(4) 0.0315(14) Uani 1 1 d U . .
N15 N 0.4434(6) 0.0714(2) 0.3133(5) 0.0489(14) Uani 1 1 d U . .
O1 O 0.5625(3) 0.20554(14) 0.3050(3) 0.0260(12) Uani 1 1 d U . .
O2 O 0.6092(4) 0.17408(16) 0.4014(3) 0.0392(16) Uani 1 1 d U . .
O7 O 0.9978(4) 0.25120(16) 0.2576(3) 0.0346(13) Uani 1 1 d U D .
O13 O 0.5640(3) 0.22899(14) 0.1691(3) 0.0263(12) Uani 1 1 d U . .
O14 O 0.6336(4) 0.23787(15) 0.0870(3) 0.0335(14) Uani 1 1 d U . .
O15 O 0.4885(4) 0.12608(15) 0.2262(3) 0.0330(13) Uani 1 1 d U . .
O16 O 0.5612(5) 0.11291(19) 0.3957(4) 0.0542(17) Uani 1 1 d U . .
H16D H 0.5683 0.1339 0.3949 0.065 Uiso 1 1 d R D .
O17 O 0.8174(13) 0.1895(6) 0.3886(13) 0.210(9) Uani 1 1 d U . .
H17C H 0.7832 0.1794 0.4038 0.250 Uiso 1 1 d R . .
O41 O 0.6702(4) 0.10977(18) 0.2995(5) 0.056(2) Uani 1 1 d U . .
O42 O 0.6462(3) 0.16287(14) 0.2294(3) 0.0307(14) Uani 1 1 d U . .
O43 O 0.7837(4) 0.13869(16) 0.2608(4) 0.0431(18) Uani 1 1 d U . .
O44 O 0.6652(5) 0.10937(17) 0.1709(5) 0.055(2) Uani 1 1 d U . .
O51 O 0.7202(3) 0.23592(14) 0.2807(3) 0.0244(13) Uani 1 1 d U . .
O52 O 0.7969(3) 0.27610(14) 0.2172(3) 0.0300(14) Uani 1 1 d U . .
O53 O 0.8642(4) 0.25506(17) 0.3378(3) 0.0365(16) Uani 1 1 d U . .
O54 O 0.8337(3) 0.21548(15) 0.2363(3) 0.0294(14) Uani 1 1 d U . .
F11 F 0.4266(5) 0.1974(2) 0.4223(4) 0.076(2) Uani 1 1 d U . .
F12 F 0.2946(6) 0.2149(3) 0.5055(5) 0.113(3) Uani 1 1 d U . .
F13 F 0.4264(5) 0.2280(2) 0.5148(4) 0.076(2) Uani 1 1 d U . .
F14 F 0.3323(7) 0.2375(3) 0.4134(5) 0.115(3) Uani 1 1 d U . .
F15 F 0.2934(7) 0.1839(4) 0.4090(6) 0.152(5) Uani 1 1 d U . .
F16 F 0.3886(5) 0.17352(19) 0.5122(4) 0.074(2) Uani 1 1 d U . .
P1 P 0.3585(2) 0.20533(11) 0.46195(19) 0.0678(10) Uani 1 1 d . . .
P4 P 0.69053(16) 0.12902(6) 0.23828(18) 0.0432(7) Uani 1 1 d . D .
P5 P 0.80348(13) 0.24677(6) 0.26739(12) 0.0265(5) Uani 1 1 d . D .
Zn1 Zn 0.60715(5) 0.25428(2) 0.26373(5) 0.0207(2) Uani 1 1 d . D .
Zn2 Zn 0.72303(7) 0.31452(3) 0.19607(6) 0.0322(3) Uani 1 1 d D D .
Zn3 Zn 0.97525(6) 0.27342(4) 0.34059(6) 0.0465(3) Uani 1 1 d . D .
Zn4 Zn 0.94582(6) 0.20444(3) 0.22576(6) 0.0336(3) Uani 1 1 d . D .
Zn8 Zn 0.52811(5) 0.17473(2) 0.21809(5) 0.0222(2) Uani 1 1 d . D .
Li Li 0.7511(9) 0.1875(4) 0.2632(10) 0.038(4) Uani 1 1 d . D .
Zn5B Zn 0.87596(17) 0.12039(7) 0.22062(16) 0.0264(7) Uani 0.539(3) 1 d P D 1
Zn6B Zn 0.70456(16) 0.07275(6) 0.12132(14) 0.0255(6) Uani 0.539(3) 1 d P D 1
Zn7B Zn 0.5636(5) 0.0957(2) 0.3076(4) 0.0310(13) Uani 0.539(3) 1 d P D 1
P2B P 0.2676(5) 0.4046(2) 0.3314(5) 0.054(2) Uani 0.539(3) 1 d PDU D 1
F21B F 0.3483(8) 0.4003(4) 0.3029(8) 0.075(6) Uani 0.539(3) 1 d PDU D 1
F22B F 0.1875(7) 0.4088(3) 0.3619(7) 0.056(4) Uani 0.539(3) 1 d PDU D 1
F23B F 0.3221(8) 0.4245(3) 0.3978(6) 0.054(4) Uani 0.539(3) 1 d PDU D 1
F24B F 0.2463(9) 0.4386(3) 0.2891(7) 0.065(4) Uani 0.539(3) 1 d PDU D 1
F25B F 0.2138(8) 0.3843(4) 0.2660(8) 0.087(6) Uani 0.539(3) 1 d PDU D 1
F26B F 0.2887(9) 0.3701(3) 0.3739(8) 0.061(4) Uani 0.539(3) 1 d PDU D 1
P3B P 0.7576(5) 0.47081(15) 0.3252(6) 0.059(2) Uani 0.539(3) 1 d PD D 1
F31B F 0.6943(9) 0.4766(4) 0.3732(9) 0.107(6) Uani 0.539(3) 1 d PDU D 1
F32B F 0.6796(9) 0.4630(4) 0.2599(8) 0.099(6) Uani 0.539(3) 1 d PDU D 1
F33B F 0.7501(10) 0.5092(3) 0.3051(10) 0.116(7) Uani 0.539(3) 1 d PDU D 1
F34B F 0.7624(10) 0.4326(3) 0.3451(8) 0.088(6) Uani 0.539(3) 1 d PDU D 1
F35B F 0.8342(8) 0.4789(4) 0.3911(7) 0.080(5) Uani 0.539(3) 1 d PDU D 1
F36B F 0.8197(10) 0.4655(5) 0.2777(9) 0.108(8) Uani 0.539(3) 1 d PDU D 1
O5B O 0.8676(9) 0.1557(4) 0.1431(7) 0.034(2) Uani 0.539(3) 1 d PDU D 1
O6B O 0.7561(9) 0.1560(4) 0.0542(10) 0.046(4) Uani 0.539(3) 1 d PDU D 1
N3B N 0.6600(6) 0.3607(4) 0.1687(7) 0.0325(15) Uani 0.539(3) 1 d PDU D 1
N4B N 0.8242(8) 0.3465(3) 0.1982(6) 0.0367(13) Uani 0.539(3) 1 d PDU D 1
O3B O 0.6508(5) 0.3040(3) 0.2574(3) 0.0298(10) Uani 0.539(3) 1 d PDU D 1
O4B O 0.6723(14) 0.3007(4) 0.0937(5) 0.031(2) Uani 0.539(3) 1 d PDU D 1
H4 H 0.6601 0.2801 0.0930 0.038 Uiso 0.539(3) 1 d PR D 1
C10B C 0.6374(4) 0.3236(4) 0.369(2) 0.0311(14) Uani 0.539(3) 1 d PDU D 1
C11B C 0.6169(5) 0.3467(4) 0.4132(6) 0.0324(17) Uani 0.539(3) 1 d PDU D 1
H11A H 0.6239 0.3422 0.4606 0.039 Uiso 0.539(3) 1 calc PR D 1
C12B C 0.5850(5) 0.3773(4) 0.3836(9) 0.0328(16) Uani 0.539(3) 1 d PDU D 1
C13B C 0.5740(4) 0.3846(2) 0.3113(9) 0.0329(16) Uani 0.539(3) 1 d PDU D 1
H13A H 0.5529 0.4049 0.2918 0.039 Uiso 0.539(3) 1 calc PR D 1
C14B C 0.5972(5) 0.3589(5) 0.2706(6) 0.0319(14) Uani 0.539(3) 1 d PDU D 1
C15B C 0.6292(5) 0.3281(5) 0.3000(13) 0.0312(13) Uani 0.539(3) 1 d PDU D 1
C16B C 0.5606(10) 0.4046(7) 0.4316(15) 0.072(8) Uani 0.539(3) 1 d PDU D 1
H16E H 0.5704 0.4263 0.4148 0.109 Uiso 0.539(3) 1 calc PR D 1
H16F H 0.5940 0.4019 0.4789 0.109 Uiso 0.539(3) 1 calc PR D 1
H16G H 0.5026 0.4024 0.4305 0.109 Uiso 0.539(3) 1 calc PR D 1
C17B C 0.5860(6) 0.3662(3) 0.1948(6) 0.0334(16) Uani 0.539(3) 1 d PDU D 1
H17D H 0.5410 0.3524 0.1679 0.040 Uiso 0.539(3) 1 calc PR D 1
H17E H 0.5688 0.3892 0.1862 0.040 Uiso 0.539(3) 1 calc PR D 1
C18B C 0.7203(7) 0.3881(4) 0.1946(7) 0.0342(17) Uani 0.539(3) 1 d PDU D 1
H18C H 0.7044 0.4074 0.1643 0.041 Uiso 0.539(3) 1 calc PR D 1
H18D H 0.7173 0.3944 0.2414 0.041 Uiso 0.539(3) 1 calc PR D 1
C19B C 0.8076(6) 0.3788(3) 0.1968(4) 0.0377(16) Uani 0.539(3) 1 d PDU D 1
C20B C 0.8702(7) 0.4016(3) 0.1974(6) 0.043(2) Uani 0.539(3) 1 d PDU D 1
H20A H 0.8581 0.4243 0.1964 0.051 Uiso 0.539(3) 1 calc PR D 1
C21B C 0.9503(8) 0.3915(3) 0.1994(7) 0.0433(19) Uani 0.539(3) 1 d PDU D 1
H21A H 0.9921 0.4070 0.1998 0.052 Uiso 0.539(3) 1 calc PR D 1
C22B C 0.9671(7) 0.3577(4) 0.2009(6) 0.0416(19) Uani 0.539(3) 1 d PDU D 1
H22A H 1.0204 0.3499 0.2023 0.050 Uiso 0.539(3) 1 calc PR D 1
C23B C 0.9023(9) 0.3360(3) 0.2002(7) 0.0385(17) Uani 0.539(3) 1 d PDU D 1
H23A H 0.9128 0.3132 0.2011 0.046 Uiso 0.539(3) 1 calc PR D 1
N7B N 1.1050(9) 0.2915(3) 0.3714(7) 0.0396(13) Uani 0.539(3) 1 d PDU D 1
N8B N 0.9544(8) 0.3181(3) 0.3711(6) 0.0350(14) Uani 0.539(3) 1 d PDU D 1
O8B O 1.0334(7) 0.2386(3) 0.4264(8) 0.036(2) Uani 0.539(3) 1 d PDU D 1
H8A H 1.0216 0.2188 0.4124 0.044 Uiso 0.539(3) 1 d PR D 1
C43B C 1.0986(9) 0.3281(3) 0.3705(7) 0.0397(18) Uani 0.539(3) 1 d PDU D 1
H43C H 1.1074 0.3364 0.3267 0.048 Uiso 0.539(3) 1 calc PR D 1
H43D H 1.1426 0.3371 0.4085 0.048 Uiso 0.539(3) 1 calc PR D 1
C44B C 1.0164(6) 0.3404(3) 0.3779(4) 0.0376(16) Uani 0.539(3) 1 d PDU D 1
C45B C 1.0024(7) 0.3736(3) 0.3915(7) 0.0388(19) Uani 0.539(3) 1 d PDU D 1
H45A H 1.0455 0.3890 0.3963 0.047 Uiso 0.539(3) 1 calc PR D 1
C46B C 0.9265(8) 0.3838(3) 0.3980(7) 0.0393(18) Uani 0.539(3) 1 d PDU D 1
H46A H 0.9176 0.4061 0.4071 0.047 Uiso 0.539(3) 1 calc PR D 1
C47B C 0.8625(7) 0.3610(4) 0.3910(7) 0.0381(18) Uani 0.539(3) 1 d PDU D 1
H47A H 0.8100 0.3673 0.3951 0.046 Uiso 0.539(3) 1 calc PR D 1
C48B C 0.8797(7) 0.3283(3) 0.3775(7) 0.0366(18) Uani 0.539(3) 1 d PDU D 1
H48A H 0.8373 0.3126 0.3726 0.044 Uiso 0.539(3) 1 calc PR D 1
C49B C 1.1406(9) 0.2790(3) 0.4423(7) 0.0378(19) Uani 0.539(3) 1 d PDU D 1
H49C H 1.1195 0.2925 0.4748 0.045 Uiso 0.539(3) 1 calc PR D 1
H49D H 1.2007 0.2821 0.4536 0.045 Uiso 0.539(3) 1 calc PR D 1
C50B C 1.1229(7) 0.2425(3) 0.4545(10) 0.037(2) Uani 0.539(3) 1 d PDU D 1
H50C H 1.1532 0.2280 0.4303 0.044 Uiso 0.539(3) 1 calc PR D 1
H50D H 1.1392 0.2373 0.5042 0.044 Uiso 0.539(3) 1 calc PR D 1
O9B O 0.9537(9) 0.1622(3) 0.2886(6) 0.032(2) Uani 0.539(3) 1 d PDU D 1
O10B O 1.0042(10) 0.1764(4) 0.4015(9) 0.055(4) Uani 0.539(3) 1 d PDU D 1
O11B O 0.8211(5) 0.0752(2) 0.1859(5) 0.0302(18) Uani 0.539(3) 1 d PDU D 1
O12B O 0.7032(7) 0.0966(2) 0.0312(6) 0.0288(19) Uani 0.539(3) 1 d PDU D 1
H12 H 0.7303 0.1147 0.0415 0.035 Uiso 0.539(3) 1 d PR D 1
N9B N 0.9413(7) 0.0974(3) 0.3227(7) 0.0395(15) Uani 0.539(3) 1 d PDU D 1
N10B N 0.9837(6) 0.1000(3) 0.1951(7) 0.0366(18) Uani 0.539(3) 1 d PDU D 1
N11B N 0.7444(6) 0.0314(3) 0.0646(7) 0.0315(16) Uani 0.539(3) 1 d PDU D 1
N12B N 0.6019(6) 0.0406(3) 0.1023(6) 0.0304(16) Uani 0.539(3) 1 d PDU D 1
N16B N 0.5759(9) 0.0440(3) 0.2807(7) 0.0483(14) Uani 0.539(3) 1 d PDU D 1
C24B C 0.6378(10) 0.3579(3) 0.0922(7) 0.0326(18) Uani 0.539(3) 1 d PDU D 1
H24A H 0.6868 0.3626 0.0755 0.039 Uiso 0.539(3) 1 calc PR D 1
H24B H 0.5959 0.3746 0.0725 0.039 Uiso 0.539(3) 1 calc PR D 1
C25B C 0.6039(10) 0.3236(3) 0.0661(10) 0.0326(19) Uani 0.539(3) 1 d PDU D 1
H25A H 0.5558 0.3180 0.0835 0.039 Uiso 0.539(3) 1 calc PR D 1
H25B H 0.5875 0.3230 0.0152 0.039 Uiso 0.539(3) 1 calc PR D 1
C26B C 0.8173(8) 0.1699(4) 0.0927(7) 0.036(2) Uani 0.539(3) 1 d PDU D 1
C51B C 0.9705(7) 0.1572(4) 0.3537(8) 0.0360(19) Uani 0.539(3) 1 d PDU D 1
C52B C 0.9455(10) 0.1233(3) 0.3751(9) 0.0389(19) Uani 0.539(3) 1 d PDU D 1
H52A H 0.9854 0.1166 0.4181 0.047 Uiso 0.539(3) 1 calc PR D 1
H52B H 0.8913 0.1252 0.3850 0.047 Uiso 0.539(3) 1 calc PR D 1
C53B C 1.0258(7) 0.0868(4) 0.3197(8) 0.0407(17) Uani 0.539(3) 1 d PDU D 1
H53A H 1.0407 0.0665 0.3466 0.049 Uiso 0.539(3) 1 calc PR D 1
H53B H 1.0659 0.1039 0.3409 0.049 Uiso 0.539(3) 1 calc PR D 1
C54B C 1.0307(6) 0.0809(3) 0.2455(5) 0.0395(16) Uani 0.539(3) 1 d PDU D 1
C55B C 1.0812(7) 0.0567(3) 0.2283(6) 0.0408(18) Uani 0.539(3) 1 d PDU D 1
H55 H 1.1137 0.0435 0.2638 0.049 Uiso 0.539(3) 1 calc PR D 1
C56B C 1.0847(8) 0.0517(3) 0.1610(7) 0.0395(19) Uani 0.539(3) 1 d PDU D 1
H56 H 1.1191 0.0353 0.1502 0.047 Uiso 0.539(3) 1 calc PR D 1
C57B C 1.0354(7) 0.0719(3) 0.1081(5) 0.038(2) Uani 0.539(3) 1 d PDU D 1
H57 H 1.0359 0.0693 0.0613 0.045 Uiso 0.539(3) 1 calc PR D 1
C58B C 0.9860(7) 0.0957(3) 0.1284(6) 0.037(2) Uani 0.539(3) 1 d PDU D 1
H58 H 0.9530 0.1093 0.0941 0.044 Uiso 0.539(3) 1 calc PR D 1
C59B C 0.8892(6) 0.0685(3) 0.3343(5) 0.0387(16) Uani 0.539(3) 1 d PDU D 1
H59A H 0.9088 0.0604 0.3822 0.046 Uiso 0.539(3) 1 calc PR D 1
H59B H 0.8313 0.0752 0.3265 0.046 Uiso 0.539(3) 1 calc PR D 1
C60B C 0.8965(6) 0.0416(3) 0.2840(8) 0.0377(15) Uani 0.539(3) 1 d PDU D 1
C61B C 0.9376(5) 0.0117(4) 0.3082(6) 0.0419(17) Uani 0.539(3) 1 d PDU D 1
H61 H 0.9608 0.0083 0.3559 0.050 Uiso 0.539(3) 1 calc PR D 1
C62B C 0.9433(5) -0.0141(3) 0.2567(10) 0.0413(18) Uani 0.539(3) 1 d PDU D 1
C63B C 0.9099(6) -0.0085(3) 0.1897(8) 0.0383(17) Uani 0.539(3) 1 d PDU D 1
H63 H 0.9139 -0.0250 0.1576 0.046 Uiso 0.539(3) 1 calc PR D 1
C64B C 0.8690(5) 0.0210(4) 0.1648(6) 0.0361(15) Uani 0.539(3) 1 d PDU D 1
C65B C 0.8616(4) 0.0455(2) 0.2088(9) 0.0351(14) Uani 0.539(3) 1 d PDU D 1
C66B C 0.9886(8) -0.0460(4) 0.2861(13) 0.063(6) Uani 0.539(3) 1 d PDU D 1
H66A H 0.9887 -0.0610 0.2482 0.094 Uiso 0.539(3) 1 calc PR D 1
H66B H 0.9606 -0.0562 0.3177 0.094 Uiso 0.539(3) 1 calc PR D 1
H66C H 1.0452 -0.0409 0.3108 0.094 Uiso 0.539(3) 1 calc PR D 1
C67B C 0.8339(6) 0.0242(3) 0.0875(5) 0.0337(16) Uani 0.539(3) 1 d PDU D 1
H67A H 0.8637 0.0418 0.0706 0.040 Uiso 0.539(3) 1 calc PR D 1
H67B H 0.8444 0.0036 0.0655 0.040 Uiso 0.539(3) 1 calc PR D 1
C68B C 0.6972(6) 0.0012(3) 0.0760(7) 0.0316(17) Uani 0.539(3) 1 d PDU D 1
H68A H 0.6932 -0.0141 0.0373 0.038 Uiso 0.539(3) 1 calc PR D 1
H68B H 0.7276 -0.0099 0.1187 0.038 Uiso 0.539(3) 1 calc PR D 1
C69B C 0.6116(5) 0.0095(3) 0.0817(4) 0.0313(16) Uani 0.539(3) 1 d PDU D 1
C70B C 0.5458(6) -0.0123(3) 0.0673(6) 0.0326(18) Uani 0.539(3) 1 d PDU D 1
H70 H 0.5535 -0.0339 0.0530 0.039 Uiso 0.539(3) 1 calc PR D 1
C71B C 0.4682(6) -0.0027(3) 0.0739(7) 0.0335(19) Uani 0.539(3) 1 d PDU D 1
H71 H 0.4237 -0.0175 0.0642 0.040 Uiso 0.539(3) 1 calc PR D 1
C72B C 0.4577(7) 0.0298(3) 0.0954(6) 0.0334(19) Uani 0.539(3) 1 d PDU D 1
H72 H 0.4064 0.0372 0.1003 0.040 Uiso 0.539(3) 1 calc PR D 1
C73B C 0.5263(8) 0.0502(3) 0.1089(7) 0.0326(18) Uani 0.539(3) 1 d PDU D 1
H73 H 0.5203 0.0720 0.1234 0.039 Uiso 0.539(3) 1 calc PR D 1
C74B C 0.7185(9) 0.0421(2) -0.0090(6) 0.0313(17) Uani 0.539(3) 1 d PDU D 1
H74A H 0.6586 0.0390 -0.0267 0.038 Uiso 0.539(3) 1 calc PR D 1
H74B H 0.7460 0.0283 -0.0367 0.038 Uiso 0.539(3) 1 calc PR D 1
C75B C 0.7400(10) 0.0786(3) -0.0171(8) 0.0317(18) Uani 0.539(3) 1 d PDU D 1
H75A H 0.8001 0.0817 -0.0052 0.038 Uiso 0.539(3) 1 calc PR D 1
H75B H 0.7166 0.0860 -0.0649 0.038 Uiso 0.539(3) 1 calc PR D 1
C93B C 0.4308(11) 0.0364(5) 0.2798(9) 0.0480(14) Uani 0.539(3) 1 d PDU D 1
H93A H 0.4045 0.0219 0.3072 0.058 Uiso 0.539(3) 1 calc PR D 1
H93B H 0.3944 0.0378 0.2327 0.058 Uiso 0.539(3) 1 calc PR D 1
C94B C 0.5138(8) 0.0222(3) 0.2772(5) 0.0488(16) Uani 0.539(3) 1 d PDU D 1
C95B C 0.5261(9) -0.0118(3) 0.2715(8) 0.0505(19) Uani 0.539(3) 1 d PDU D 1
H95 H 0.4824 -0.0266 0.2692 0.061 Uiso 0.539(3) 1 calc PR D 1
C96B C 0.6044(9) -0.0232(3) 0.2694(9) 0.053(2) Uani 0.539(3) 1 d PDU D 1
H96 H 0.6134 -0.0459 0.2657 0.063 Uiso 0.539(3) 1 calc PR D 1
C97B C 0.6688(8) -0.0012(4) 0.2729(8) 0.0513(19) Uani 0.539(3) 1 d PDU D 1
H97 H 0.7217 -0.0084 0.2716 0.062 Uiso 0.539(3) 1 calc PR D 1
C98B C 0.6509(9) 0.0319(4) 0.2785(8) 0.0490(18) Uani 0.539(3) 1 d PDU D 1
H98 H 0.6939 0.0472 0.2809 0.059 Uiso 0.539(3) 1 calc PR D 1
Zn5A Zn 0.89343(19) 0.12541(7) 0.2531(2) 0.0251(7) Uani 0.461(3) 1 d P D 2
Zn6A Zn 0.7360(2) 0.07099(7) 0.1561(2) 0.0385(8) Uani 0.461(3) 1 d P D 2
Zn7A Zn 0.5507(7) 0.0929(3) 0.2868(4) 0.0250(13) Uani 0.461(3) 1 d P D 2
P2A P 0.2369(6) 0.4017(3) 0.2983(5) 0.054(2) Uani 0.461(3) 1 d PDU D 2
F21A F 0.3171(9) 0.4005(4) 0.2677(8) 0.056(5) Uani 0.461(3) 1 d PDU D 2
F22A F 0.1580(8) 0.4033(5) 0.3295(9) 0.085(7) Uani 0.461(3) 1 d PDU D 2
F23A F 0.2908(9) 0.4212(4) 0.3664(7) 0.054(5) Uani 0.461(3) 1 d PDU D 2
F24A F 0.2111(9) 0.4362(3) 0.2587(7) 0.054(5) Uani 0.461(3) 1 d PDU D 2
F25A F 0.1844(11) 0.3818(4) 0.2314(7) 0.083(7) Uani 0.461(3) 1 d PDU D 2
F26A F 0.2644(10) 0.3670(3) 0.3375(7) 0.053(5) Uani 0.461(3) 1 d PDU D 2
P3A P 0.7342(5) 0.47240(16) 0.2848(4) 0.0276(17) Uani 0.461(3) 1 d PD D 2
F36A F 0.7968(8) 0.4558(3) 0.2465(7) 0.053(4) Uani 0.461(3) 1 d PDU D 2
F31A F 0.6709(6) 0.4878(2) 0.3254(5) 0.030(3) Uani 0.461(3) 1 d PDU D 2
F35A F 0.8108(7) 0.4789(3) 0.3530(5) 0.024(3) Uani 0.461(3) 1 d PDU D 2
F33A F 0.7466(8) 0.5079(2) 0.2545(6) 0.040(3) Uani 0.461(3) 1 d PDU D 2
F32A F 0.6580(7) 0.4653(3) 0.2180(5) 0.041(3) Uani 0.461(3) 1 d PDU D 2
F34A F 0.7204(8) 0.4367(3) 0.3172(6) 0.040(3) Uani 0.461(3) 1 d PDU D 2
N9A N 0.9483(8) 0.1095(4) 0.3663(9) 0.0404(17) Uani 0.461(3) 1 d PDU D 2
N10A N 1.0090(7) 0.1033(3) 0.2472(8) 0.0400(17) Uani 0.461(3) 1 d PDU D 2
N11A N 0.7872(6) 0.0247(4) 0.1214(7) 0.0349(15) Uani 0.461(3) 1 d PDU D 2
N12A N 0.6358(7) 0.0386(3) 0.1414(7) 0.0322(18) Uani 0.461(3) 1 d PDU D 2
N16A N 0.5958(10) 0.0442(3) 0.3101(8) 0.0483(14) Uani 0.461(3) 1 d PDU D 2
O5A O 0.8887(11) 0.1568(5) 0.1639(9) 0.035(2) Uani 0.461(3) 1 d PDU D 2
O6A O 0.7876(16) 0.1486(7) 0.0653(15) 0.090(10) Uani 0.461(3) 1 d PDU D 2
O3A O 0.6472(5) 0.3045(3) 0.2571(3) 0.0298(10) Uani 0.461(3) 1 d PDU D 2
O4A O 0.6628(16) 0.2990(4) 0.0967(6) 0.031(2) Uani 0.461(3) 1 d PDU D 2
H4A H 0.6433 0.2795 0.0974 0.037 Uiso 0.461(3) 1 d PR D 2
N3A N 0.6340(7) 0.3586(4) 0.1475(8) 0.0314(15) Uani 0.461(3) 1 d PDU D 2
N4A N 0.8026(9) 0.3502(3) 0.1771(7) 0.0367(13) Uani 0.461(3) 1 d PDU D 2
C10A C 0.6283(5) 0.3222(5) 0.368(2) 0.0319(14) Uani 0.461(3) 1 d PDU D 2
C11A C 0.5932(6) 0.3493(5) 0.4008(7) 0.0321(16) Uani 0.461(3) 1 d PDU D 2
H11 H 0.5975 0.3476 0.4487 0.038 Uiso 0.461(3) 1 calc PR D 2
C12A C 0.5533(6) 0.3779(4) 0.3659(11) 0.0325(18) Uani 0.461(3) 1 d PDU D 2
C13A C 0.5500(5) 0.3782(3) 0.2972(10) 0.0319(16) Uani 0.461(3) 1 d PDU D 2
H13 H 0.5240 0.3968 0.2731 0.038 Uiso 0.461(3) 1 calc PR D 2
C14A C 0.5782(7) 0.3560(5) 0.2572(7) 0.0324(14) Uani 0.461(3) 1 d PDU D 2
C15A C 0.6167(8) 0.3285(5) 0.2947(16) 0.0316(13) Uani 0.461(3) 1 d PDU D 2
C16A C 0.5201(8) 0.4040(5) 0.4055(10) 0.025(4) Uani 0.461(3) 1 d PDU D 2
H16A H 0.5323 0.3979 0.4542 0.038 Uiso 0.461(3) 1 calc PR D 2
H16B H 0.4607 0.4058 0.3869 0.038 Uiso 0.461(3) 1 calc PR D 2
H16C H 0.5458 0.4250 0.4009 0.038 Uiso 0.461(3) 1 calc PR D 2
C17A C 0.5673(7) 0.3616(4) 0.1809(7) 0.0309(17) Uani 0.461(3) 1 d PDU D 2
H17A H 0.5238 0.3465 0.1566 0.037 Uiso 0.461(3) 1 calc PR D 2
H17B H 0.5451 0.3839 0.1710 0.037 Uiso 0.461(3) 1 calc PR D 2
C18A C 0.6892(8) 0.3888(4) 0.1621(8) 0.0321(17) Uani 0.461(3) 1 d PDU D 2
H18A H 0.6930 0.3967 0.2093 0.039 Uiso 0.461(3) 1 calc PR D 2
H18B H 0.6649 0.4064 0.1295 0.039 Uiso 0.461(3) 1 calc PR D 2
C19A C 0.7751(7) 0.3808(3) 0.1547(5) 0.0342(16) Uani 0.461(3) 1 d PDU D 2
C20A C 0.8228(7) 0.4020(4) 0.1280(7) 0.037(2) Uani 0.461(3) 1 d PDU D 2
H20 H 0.8024 0.4231 0.1128 0.044 Uiso 0.461(3) 1 calc PR D 2
C21A C 0.9014(9) 0.3926(4) 0.1231(8) 0.038(2) Uani 0.461(3) 1 d PDU D 2
H21 H 0.9337 0.4073 0.1048 0.046 Uiso 0.461(3) 1 calc PR D 2
C22A C 0.9316(8) 0.3617(4) 0.1453(8) 0.0394(18) Uani 0.461(3) 1 d PDU D 2
H22 H 0.9843 0.3548 0.1425 0.047 Uiso 0.461(3) 1 calc PR D 2
C23A C 0.8804(10) 0.3411(4) 0.1721(8) 0.0384(17) Uani 0.461(3) 1 d PDU D 2
H23 H 0.8999 0.3200 0.1875 0.046 Uiso 0.461(3) 1 calc PR D 2
O8A O 1.0303(8) 0.2544(4) 0.4307(9) 0.035(2) Uani 0.461(3) 1 d PDU D 2
H8B H 1.0193 0.2337 0.4295 0.042 Uiso 0.461(3) 1 d PR D 2
N7A N 1.0975(10) 0.3025(3) 0.3575(8) 0.0396(13) Uani 0.461(3) 1 d PDU D 2
N8A N 0.9414(9) 0.3276(3) 0.3458(7) 0.0350(14) Uani 0.461(3) 1 d PDU D 2
C43A C 1.0859(10) 0.3376(3) 0.3432(8) 0.0376(18) Uani 0.461(3) 1 d PDU D 2
H43A H 1.0913 0.3420 0.2962 0.045 Uiso 0.461(3) 1 calc PR D 2
H43B H 1.1300 0.3498 0.3759 0.045 Uiso 0.461(3) 1 calc PR D 2
C44A C 1.0019(7) 0.3505(3) 0.3493(5) 0.0366(16) Uani 0.461(3) 1 d PDU D 2
C45A C 0.9864(8) 0.3833(3) 0.3578(7) 0.0374(19) Uani 0.461(3) 1 d PDU D 2
H45 H 1.0286 0.3988 0.3602 0.045 Uiso 0.461(3) 1 calc PR D 2
C46A C 0.9080(9) 0.3938(3) 0.3631(8) 0.037(2) Uani 0.461(3) 1 d PDU D 2
H46 H 0.8973 0.4162 0.3689 0.044 Uiso 0.461(3) 1 calc PR D 2
C47A C 0.8458(7) 0.3698(4) 0.3594(7) 0.035(2) Uani 0.461(3) 1 d PDU D 2
H47 H 0.7926 0.3756 0.3627 0.042 Uiso 0.461(3) 1 calc PR D 2
C48A C 0.8664(8) 0.3373(4) 0.3508(8) 0.0353(18) Uani 0.461(3) 1 d PDU D 2
H48 H 0.8256 0.3212 0.3482 0.042 Uiso 0.461(3) 1 calc PR D 2
C49A C 1.1310(10) 0.2965(4) 0.4341(7) 0.0381(19) Uani 0.461(3) 1 d PDU D 2
H49A H 1.1022 0.3108 0.4600 0.046 Uiso 0.461(3) 1 calc PR D 2
H49B H 1.1900 0.3022 0.4479 0.046 Uiso 0.461(3) 1 calc PR D 2
C50A C 1.1197(8) 0.2602(4) 0.4526(11) 0.0366(19) Uani 0.461(3) 1 d PDU D 2
H50A H 1.1488 0.2455 0.4278 0.044 Uiso 0.461(3) 1 calc PR D 2
H50B H 1.1410 0.2566 0.5026 0.044 Uiso 0.461(3) 1 calc PR D 2
O9A O 0.9645(11) 0.1706(4) 0.3122(7) 0.033(2) Uani 0.461(3) 1 d PDU D 2
O10A O 1.0014(11) 0.1922(5) 0.4199(9) 0.049(5) Uani 0.461(3) 1 d PDU D 2
O11A O 0.8482(5) 0.0766(2) 0.2301(6) 0.0346(18) Uani 0.461(3) 1 d PDU D 2
O12A O 0.7459(9) 0.0882(3) 0.0660(8) 0.0360(19) Uani 0.461(3) 1 d PDU D 2
H12A H 0.7690 0.1072 0.0733 0.043 Uiso 0.461(3) 1 d PR D 2
C24A C 0.6038(11) 0.3527(4) 0.0715(7) 0.0313(19) Uani 0.461(3) 1 d PDU D 2
H24C H 0.6459 0.3593 0.0479 0.038 Uiso 0.461(3) 1 calc PR D 2
H24D H 0.5535 0.3655 0.0522 0.038 Uiso 0.461(3) 1 calc PR D 2
C25A C 0.5855(11) 0.3155(4) 0.0610(12) 0.032(2) Uani 0.461(3) 1 d PDU D 2
H25C H 0.5404 0.3090 0.0813 0.038 Uiso 0.461(3) 1 calc PR D 2
H25D H 0.5700 0.3099 0.0114 0.038 Uiso 0.461(3) 1 calc PR D 2
C26A C 0.8386(9) 0.1658(6) 0.1075(9) 0.036(2) Uani 0.461(3) 1 d PDU D 2
C51A C 0.9725(7) 0.1700(4) 0.3774(9) 0.037(2) Uani 0.461(3) 1 d PDU D 2
C52A C 0.9446(11) 0.1394(3) 0.4099(10) 0.040(2) Uani 0.461(3) 1 d PDU D 2
H52C H 0.9805 0.1361 0.4568 0.048 Uiso 0.461(3) 1 calc PR D 2
H52D H 0.8879 0.1425 0.4137 0.048 Uiso 0.461(3) 1 calc PR D 2
C53A C 1.0353(8) 0.1000(4) 0.3728(9) 0.0417(18) Uani 0.461(3) 1 d PDU D 2
H53C H 1.0507 0.0825 0.4078 0.050 Uiso 0.461(3) 1 calc PR D 2
H53D H 1.0709 0.1191 0.3895 0.050 Uiso 0.461(3) 1 calc PR D 2
C54A C 1.0515(7) 0.0881(3) 0.3062(6) 0.0410(18) Uani 0.461(3) 1 d PDU D 2
C55A C 1.1069(8) 0.0627(3) 0.3029(7) 0.0422(19) Uani 0.461(3) 1 d PDU D 2
H55A H 1.1362 0.0522 0.3440 0.051 Uiso 0.461(3) 1 calc PR D 2
C56A C 1.1192(9) 0.0528(3) 0.2401(9) 0.042(2) Uani 0.461(3) 1 d PDU D 2
H56A H 1.1565 0.0357 0.2383 0.050 Uiso 0.461(3) 1 calc PR D 2
C57A C 1.0756(9) 0.0684(4) 0.1791(7) 0.0405(18) Uani 0.461(3) 1 d PDU D 2
H57A H 1.0826 0.0622 0.1355 0.049 Uiso 0.461(3) 1 calc PR D 2
C58A C 1.0211(9) 0.0936(4) 0.1855(7) 0.0396(18) Uani 0.461(3) 1 d PDU D 2
H58A H 0.9913 0.1043 0.1450 0.047 Uiso 0.461(3) 1 calc PR D 2
C59A C 0.8944(6) 0.0826(3) 0.3801(6) 0.0400(18) Uani 0.461(3) 1 d PDU D 2
H59C H 0.8363 0.0894 0.3643 0.048 Uiso 0.461(3) 1 calc PR D 2
H59D H 0.9070 0.0783 0.4301 0.048 Uiso 0.461(3) 1 calc PR D 2
C60A C 0.9078(6) 0.0518(3) 0.3425(10) 0.0390(17) Uani 0.461(3) 1 d PDU D 2
C61A C 0.9448(6) 0.0238(5) 0.3810(6) 0.045(2) Uani 0.461(3) 1 d PDU D 2
H61A H 0.9605 0.0250 0.4298 0.053 Uiso 0.461(3) 1 calc PR D 2
C62A C 0.9586(6) -0.0053(4) 0.3486(11) 0.044(2) Uani 0.461(3) 1 d PDU D 2
C63A C 0.9368(6) -0.0076(3) 0.2792(10) 0.0415(19) Uani 0.461(3) 1 d PDU D 2
H63A H 0.9465 -0.0274 0.2581 0.050 Uiso 0.461(3) 1 calc PR D 2
C64A C 0.8980(5) 0.0202(5) 0.2349(6) 0.0387(14) Uani 0.461(3) 1 d PDU D 2
C65A C 0.8845(4) 0.0485(4) 0.2663(11) 0.0370(15) Uani 0.461(3) 1 d PDU D 2
C66A C 0.9980(10) -0.0357(7) 0.388(2) 0.120(14) Uani 0.461(3) 1 d PDU D 2
H66D H 0.9913 -0.0543 0.3567 0.180 Uiso 0.461(3) 1 calc PR D 2
H66E H 0.9714 -0.0405 0.4250 0.180 Uiso 0.461(3) 1 calc PR D 2
H66F H 1.0564 -0.0316 0.4082 0.180 Uiso 0.461(3) 1 calc PR D 2
C67A C 0.8735(6) 0.0175(4) 0.1569(6) 0.0359(15) Uani 0.461(3) 1 d PDU D 2
H67C H 0.9087 0.0325 0.1387 0.043 Uiso 0.461(3) 1 calc PR D 2
H67D H 0.8860 -0.0050 0.1445 0.043 Uiso 0.461(3) 1 calc PR D 2
C68A C 0.7348(7) -0.0045(4) 0.1300(8) 0.0337(19) Uani 0.461(3) 1 d PDU D 2
H68C H 0.7600 -0.0156 0.1741 0.040 Uiso 0.461(3) 1 calc PR D 2
H68D H 0.7327 -0.0203 0.0923 0.040 Uiso 0.461(3) 1 calc PR D 2
C69A C 0.6473(6) 0.0064(3) 0.1290(5) 0.0321(16) Uani 0.461(3) 1 d PDU D 2
C70A C 0.5812(7) -0.0158(3) 0.1158(7) 0.0317(18) Uani 0.461(3) 1 d PDU D 2
H70A H 0.5900 -0.0381 0.1072 0.038 Uiso 0.461(3) 1 calc PR D 2
C71A C 0.5023(7) -0.0047(3) 0.1153(8) 0.0326(18) Uani 0.461(3) 1 d PDU D 2
H71A H 0.4577 -0.0196 0.1065 0.039 Uiso 0.461(3) 1 calc PR D 2
C72A C 0.4894(7) 0.0282(4) 0.1280(7) 0.0329(18) Uani 0.461(3) 1 d PDU D 2
H72A H 0.4366 0.0362 0.1280 0.039 Uiso 0.461(3) 1 calc PR D 2
C73A C 0.5574(9) 0.0489(3) 0.1407(8) 0.0320(18) Uani 0.461(3) 1 d PDU D 2
H73A H 0.5495 0.0712 0.1493 0.038 Uiso 0.461(3) 1 calc PR D 2
C74A C 0.7730(11) 0.0317(3) 0.0463(7) 0.0341(17) Uani 0.461(3) 1 d PDU D 2
H74C H 0.7147 0.0278 0.0231 0.041 Uiso 0.461(3) 1 calc PR D 2
H74D H 0.8062 0.0164 0.0264 0.041 Uiso 0.461(3) 1 calc PR D 2
C75A C 0.7958(11) 0.0674(3) 0.0323(10) 0.0354(18) Uani 0.461(3) 1 d PDU D 2
H75C H 0.8549 0.0714 0.0522 0.042 Uiso 0.461(3) 1 calc PR D 2
H75D H 0.7825 0.0718 -0.0178 0.042 Uiso 0.461(3) 1 calc PR D 2
C93A C 0.4489(12) 0.0362(5) 0.3046(10) 0.0480(14) Uani 0.461(3) 1 d PDU D 2
H93C H 0.4128 0.0303 0.2591 0.058 Uiso 0.461(3) 1 calc PR D 2
H93D H 0.4267 0.0254 0.3400 0.058 Uiso 0.461(3) 1 calc PR D 2
C94A C 0.5341(9) 0.0221(4) 0.3093(6) 0.0488(17) Uani 0.461(3) 1 d PDU D 2
C95A C 0.5505(10) -0.0116(4) 0.3128(9) 0.0508(19) Uani 0.461(3) 1 d PDU D 2
H95A H 0.5076 -0.0266 0.3122 0.061 Uiso 0.461(3) 1 calc PR D 2
C96A C 0.6302(11) -0.0231(3) 0.3170(10) 0.052(2) Uani 0.461(3) 1 d PDU D 2
H96A H 0.6411 -0.0458 0.3192 0.063 Uiso 0.461(3) 1 calc PR D 2
C97A C 0.6933(9) -0.0007(4) 0.3178(9) 0.051(2) Uani 0.461(3) 1 d PDU D 2
H97A H 0.7475 -0.0078 0.3207 0.061 Uiso 0.461(3) 1 calc PR D 2
C98A C 0.6733(10) 0.0324(4) 0.3143(9) 0.0495(19) Uani 0.461(3) 1 d PDU D 2
H98A H 0.7156 0.0477 0.3148 0.059 Uiso 0.461(3) 1 calc PR 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 0.0033 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Li Li -0.0003 0.0001 '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
_geom_angle_publ_flag
O1 C1 O2 127.3(8) . . ?
O1 C1 C2 117.1(8) . . ?
O2 C1 C2 115.6(8) . . ?
N1 C2 C1 111.5(7) . . ?
N1 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
N1 C3 C4 111.5(7) . . ?
N1 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
N2 C4 C5 119.6(9) . . ?
N2 C4 C3 115.5(8) . . ?
C5 C4 C3 124.9(9) . . ?
C6 C5 C4 120.4(9) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C7 C6 C5 119.3(9) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C8 118.7(10) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
N2 C8 C7 122.5(9) . . ?
N2 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
C10B C9 N1 109.2(9) . . ?
C10A C9 N1 103.9(8) . . ?
C10B C9 H9A 109.8 . . ?
C10A C9 H9A 109.8 . . ?
N1 C9 H9A 109.8 . . ?
C10B C9 H9B 109.8 . . ?
C10A C9 H9B 115.1 . . ?
N1 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
C26B C27 N5 117.8(9) . . ?
N5 C27 C26A 103.2(9) . . ?
C26B C27 H27A 107.9 . . ?
N5 C27 H27A 107.9 . . ?
C26A C27 H27A 113.9 . . ?
C26B C27 H27B 107.9 . . ?
N5 C27 H27B 107.9 . . ?
C26A C27 H27B 116.4 . . ?
H27A C27 H27B 107.2 . . ?
N5 C28 C29 113.2(8) . . ?
N5 C28 H28A 108.9 . . ?
C29 C28 H28A 108.9 . . ?
N5 C28 H28B 108.9 . . ?
C29 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
N6 C29 C30 122.9(11) . . ?
N6 C29 C28 118.1(9) . . ?
C30 C29 C28 119.0(10) . . ?
C31 C30 C29 118.3(12) . . ?
C31 C30 H30 120.8 . . ?
C29 C30 H30 120.8 . . ?
C30 C31 C32 120.6(11) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C31 C32 C33 118.2(11) . . ?
C31 C32 H32 120.9 . . ?
C33 C32 H32 120.9 . . ?
N6 C33 C32 120.4(12) . . ?
N6 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
N5 C34 C35 112.1(7) . . ?
N5 C34 H34A 109.2 . . ?
C35 C34 H34A 109.2 . . ?
N5 C34 H34B 109.2 . . ?
C35 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C40 C35 C36 119.1(8) . . ?
C40 C35 C34 123.5(8) . . ?
C36 C35 C34 117.1(8) . . ?
C37 C36 C35 120.9(9) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C38 C37 C36 117.6(10) . . ?
C38 C37 C41 123.7(9) . . ?
C36 C37 C41 118.5(10) . . ?
C37 C38 C39 123.9(9) . . ?
C37 C38 H38 118.0 . . ?
C39 C38 H38 118.0 . . ?
C38 C39 C40 117.4(10) . . ?
C38 C39 C42 121.9(9) . . ?
C40 C39 C42 120.6(9) . . ?
C35 C40 O7 120.4(8) . . ?
C35 C40 C39 120.9(9) . . ?
O7 C40 C39 118.6(9) . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N7B C42 C39 120.6(9) . . ?
C39 C42 N7A 107.1(9) . . ?
N7B C42 H42A 107.2 . . ?
C39 C42 H42A 107.2 . . ?
N7A C42 H42A 126.8 . . ?
N7B C42 H42B 107.2 . . ?
C39 C42 H42B 107.2 . . ?
N7A C42 H42B 100.4 . . ?
H42A C42 H42B 106.8 . . ?
O14 C76 O13 125.7(8) . . ?
O14 C76 C77 117.1(8) . . ?
O13 C76 C77 117.1(8) . . ?
N13 C77 C76 113.5(7) . . ?
N13 C77 H77A 108.9 . . ?
C76 C77 H77A 108.9 . . ?
N13 C77 H77B 108.9 . . ?
C76 C77 H77B 108.9 . . ?
H77A C77 H77B 107.7 . . ?
N13 C78 C79 114.9(8) . . ?
N13 C78 H78A 108.5 . . ?
C79 C78 H78A 108.5 . . ?
N13 C78 H78B 108.5 . . ?
C79 C78 H78B 108.5 . . ?
H78A C78 H78B 107.5 . . ?
N14 C79 C80 122.8(9) . . ?
N14 C79 C78 118.3(8) . . ?
C80 C79 C78 119.0(9) . . ?
C79 C80 C81 118.6(10) . . ?
C79 C80 H80 120.7 . . ?
C81 C80 H80 120.7 . . ?
C80 C81 C82 118.5(9) . . ?
C80 C81 H81 120.7 . . ?
C82 C81 H81 120.7 . . ?
C83 C82 C81 119.0(10) . . ?
C83 C82 H82 120.5 . . ?
C81 C82 H82 120.5 . . ?
N14 C83 C82 121.3(9) . . ?
N14 C83 H83 119.4 . . ?
C82 C83 H83 119.4 . . ?
N13 C84 C85 114.3(7) . . ?
N13 C84 H84A 108.7 . . ?
C85 C84 H84A 108.7 . . ?
N13 C84 H84B 108.7 . . ?
C85 C84 H84B 108.7 . . ?
H84A C84 H84B 107.6 . . ?
C86 C85 C90 118.9(9) . . ?
C86 C85 C84 120.5(9) . . ?
C90 C85 C84 120.5(8) . . ?
C85 C86 C87 123.4(11) . . ?
C85 C86 H86 118.3 . . ?
C87 C86 H86 118.3 . . ?
C88 C87 C86 116.7(9) . . ?
C88 C87 C91 122.4(10) . . ?
C86 C87 C91 120.9(11) . . ?
C87 C88 C89 124.3(9) . . ?
C87 C88 H88 117.9 . . ?
C89 C88 H88 117.9 . . ?
C88 C89 C90 117.1(10) . . ?
C88 C89 C92 121.7(9) . . ?
C90 C89 C92 121.1(9) . . ?
O15 C90 C85 121.1(8) . . ?
O15 C90 C89 119.3(9) . . ?
C85 C90 C89 119.6(9) . . ?
C87 C91 H91A 109.5 . . ?
C87 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C87 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 N15 112.2(8) . . ?
C89 C92 H92A 109.2 . . ?
N15 C92 H92A 109.2 . . ?
C89 C92 H92B 109.2 . . ?
N15 C92 H92B 109.2 . . ?
H92A C92 H92B 107.9 . . ?
N15 C99 C100 110.8(9) . . ?
N15 C99 H99A 109.5 . . ?
C100 C99 H99A 109.5 . . ?
N15 C99 H99B 109.5 . . ?
C100 C99 H99B 109.5 . . ?
H99A C99 H99B 108.1 . . ?
O16 C100 C99 104.8(9) . . ?
O16 C100 H10A 110.8 . . ?
C99 C100 H10A 110.8 . . ?
O16 C100 H10B 110.8 . . ?
C99 C100 H10B 110.8 . . ?
H10A C100 H10B 108.9 . . ?
O17 C101 H10C 109.5 . . ?
O17 C101 H10D 109.5 . . ?
H10C C101 H10D 109.5 . . ?
O17 C101 H10E 109.5 . . ?
H10C C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C2 N1 C3 111.1(7) . . ?
C2 N1 C9 108.8(6) . . ?
C3 N1 C9 112.5(6) . . ?
C2 N1 Zn1 106.3(5) . . ?
C3 N1 Zn1 108.2(5) . . ?
C9 N1 Zn1 109.7(4) . . ?
C8 N2 C4 119.4(8) . . ?
C8 N2 Zn1 122.7(6) . . ?
C4 N2 Zn1 114.3(6) . . ?
C27 N5 C28 110.7(7) . . ?
C27 N5 C34 106.9(7) . . ?
C28 N5 C34 111.6(7) . . ?
C27 N5 Zn4 107.7(6) . . ?
C28 N5 Zn4 111.1(6) . . ?
C34 N5 Zn4 108.6(5) . . ?
C29 N6 C33 119.4(9) . . ?
C29 N6 Zn4 115.7(7) . . ?
C33 N6 Zn4 124.3(8) . . ?
C77 N13 C78 112.2(8) . . ?
C77 N13 C84 109.2(7) . . ?
C78 N13 C84 112.0(7) . . ?
C77 N13 Zn8 105.4(5) . . ?
C78 N13 Zn8 109.8(5) . . ?
C84 N13 Zn8 107.9(6) . . ?
C79 N14 C83 119.8(8) . . ?
C79 N14 Zn8 115.4(6) . . ?
C83 N14 Zn8 123.6(6) . . ?
C93A N15 C99 99.0(11) . . ?
C93A N15 C92 121.0(11) . . ?
C99 N15 C92 111.7(9) . . ?
C99 N15 C93B 115.8(10) . . ?
C92 N15 C93B 104.4(9) . . ?
C93A N15 Zn7A 106.5(10) . . ?
C99 N15 Zn7A 108.9(7) . . ?
C92 N15 Zn7A 109.0(7) . . ?
C99 N15 Zn7B 98.1(7) . . ?
C92 N15 Zn7B 113.8(6) . . ?
C93B N15 Zn7B 113.5(8) . . ?
C1 O1 Zn8 134.2(6) . . ?
C1 O1 Zn1 110.3(5) . . ?
Zn8 O1 Zn1 105.0(2) . . ?
C40 O7 Zn3 120.3(5) . . ?
C40 O7 Zn4 118.9(5) . . ?
Zn3 O7 Zn4 120.0(3) . . ?
C76 O13 Zn1 140.4(5) . . ?
C90 O15 Zn7A 114.5(6) . . ?
C90 O15 Zn8 119.4(6) . . ?
Zn7A O15 Zn8 125.1(4) . . ?
C90 O15 Zn7B 123.1(6) . . ?
Zn8 O15 Zn7B 117.3(4) . . ?
C100 O16 Zn7B 117.0(7) . . ?
C100 O16 Zn7A 112.2(7) . . ?
C100 O16 H16D 107.7 . . ?
Zn7B O16 H16D 108.1 . . ?
Zn7A O16 H16D 108.2 . . ?
C101 O17 Li 137.3(14) . . ?
C101 O17 H17C 101.2 . . ?
Li O17 H17C 102.1 . . ?
P4 O41 Zn7B 127.5(5) . . ?
P4 O41 Zn7A 118.0(5) . . ?
P4 O42 Li 92.9(5) . . ?
P4 O42 Zn8 131.3(4) . . ?
Li O42 Zn8 133.2(6) . . ?
P4 O43 Zn5A 142.9(5) . . ?
P4 O43 Zn5B 126.5(5) . . ?
P4 O43 Li 89.8(5) . . ?
Zn5A O43 Li 121.8(5) . . ?
Zn5B O43 Li 126.0(6) . . ?
P4 O44 Zn6B 140.9(5) . . ?
P4 O44 Zn6A 119.3(5) . . ?
P5 O51 Zn1 136.6(4) . . ?
P5 O51 Li 88.1(5) . . ?
Zn1 O51 Li 126.4(5) . . ?
P5 O52 Zn2 133.4(4) . . ?
P5 O53 Zn3 119.9(4) . . ?
P5 O54 Li 92.3(6) . . ?
P5 O54 Zn4 129.6(4) . . ?
Li O54 Zn4 130.2(5) . . ?
F15 P1 F11 90.9(7) . . ?
F15 P1 F12 93.0(7) . . ?
F11 P1 F12 176.0(6) . . ?
F15 P1 F14 90.6(7) . . ?
F11 P1 F14 89.1(5) . . ?
F12 P1 F14 90.7(6) . . ?
F15 P1 F13 178.4(6) . . ?
F11 P1 F13 88.0(4) . . ?
F12 P1 F13 88.0(5) . . ?
F14 P1 F13 88.2(6) . . ?
F15 P1 F16 91.5(6) . . ?
F11 P1 F16 89.9(5) . . ?
F12 P1 F16 90.1(5) . . ?
F14 P1 F16 177.7(6) . . ?
F13 P1 F16 89.7(4) . . ?
O44 P4 O42 110.3(4) . . ?
O44 P4 O41 111.1(5) . . ?
O42 P4 O41 109.8(4) . . ?
O44 P4 O43 114.6(4) . . ?
O42 P4 O43 102.9(3) . . ?
O41 P4 O43 107.7(4) . . ?
O52 P5 O53 110.0(4) . . ?
O52 P5 O51 114.4(3) . . ?
O53 P5 O51 108.6(3) . . ?
O52 P5 O54 110.5(4) . . ?
O53 P5 O54 109.5(4) . . ?
O51 P5 O54 103.6(3) . . ?
O51 Zn1 O13 93.5(2) . . ?
O51 Zn1 N2 176.6(3) . . ?
O13 Zn1 N2 89.9(3) . . ?
O51 Zn1 O3B 92.2(3) . . ?
O13 Zn1 O3B 116.5(2) . . ?
N2 Zn1 O3B 85.9(3) . . ?
O51 Zn1 O3A 93.9(3) . . ?
O13 Zn1 O3A 116.4(2) . . ?
N2 Zn1 O3A 84.3(4) . . ?
O51 Zn1 N1 97.2(3) . . ?
O13 Zn1 N1 151.2(2) . . ?
N2 Zn1 N1 79.9(3) . . ?
O3B Zn1 N1 89.8(3) . . ?
O3A Zn1 N1 89.5(3) . . ?
O51 Zn1 O1 90.0(2) . . ?
O13 Zn1 O1 80.5(2) . . ?
N2 Zn1 O1 91.0(2) . . ?
O3B Zn1 O1 162.6(2) . . ?
O3A Zn1 O1 162.2(3) . . ?
N1 Zn1 O1 72.9(2) . . ?
O52 Zn2 O3B 98.5(4) . . ?
O52 Zn2 O3A 99.8(4) . . ?
O52 Zn2 N4A 101.3(5) . . ?
O3A Zn2 N4A 142.0(5) . . ?
O52 Zn2 O4B 94.2(4) . . ?
O3B Zn2 O4B 112.9(8) . . ?
O52 Zn2 O4A 95.1(5) . . ?
O3B Zn2 O4A 107.5(9) . . ?
O3A Zn2 O4A 106.8(9) . . ?
N4A Zn2 O4A 102.4(9) . . ?
O52 Zn2 N4B 91.5(4) . . ?
O3B Zn2 N4B 137.0(4) . . ?
O4B Zn2 N4B 107.9(8) . . ?
O52 Zn2 N3B 170.1(3) . . ?
O3B Zn2 N3B 90.4(5) . . ?
O4B Zn2 N3B 86.3(5) . . ?
N4B Zn2 N3B 79.0(4) . . ?
O52 Zn2 N3A 168.6(4) . . ?
O3A Zn2 N3A 88.3(5) . . ?
N4A Zn2 N3A 76.3(5) . . ?
O4A Zn2 N3A 74.8(5) . . ?
O8A Zn3 O53 95.4(4) . . ?
N8B Zn3 O53 96.6(4) . . ?
O8A Zn3 O7 115.9(5) . . ?
N8B Zn3 O7 139.0(4) . . ?
O53 Zn3 O7 100.5(2) . . ?
N8B Zn3 N7B 81.3(4) . . ?
O53 Zn3 N7B 165.9(4) . . ?
O7 Zn3 N7B 89.9(3) . . ?
N8B Zn3 O8B 114.9(5) . . ?
O53 Zn3 O8B 90.3(3) . . ?
O7 Zn3 O8B 102.1(4) . . ?
N7B Zn3 O8B 78.2(4) . . ?
O8A Zn3 N8A 113.8(5) . . ?
O53 Zn3 N8A 96.9(4) . . ?
O7 Zn3 N8A 125.0(4) . . ?
O8A Zn3 N7A 83.0(5) . . ?
O53 Zn3 N7A 168.9(3) . . ?
O7 Zn3 N7A 90.1(4) . . ?
O8B Zn3 N7A 90.9(4) . . ?
N8A Zn3 N7A 73.9(4) . . ?
O54 Zn4 O9B 92.1(4) . . ?
O54 Zn4 O7 95.3(2) . . ?
O9B Zn4 O7 126.4(4) . . ?
O54 Zn4 N6 171.0(3) . . ?
O9B Zn4 N6 85.1(5) . . ?
O7 Zn4 N6 93.2(3) . . ?
O54 Zn4 O9A 90.3(5) . . ?
O7 Zn4 O9A 111.5(5) . . ?
N6 Zn4 O9A 89.3(5) . . ?
O54 Zn4 N5 96.1(3) . . ?
O9B Zn4 N5 138.2(4) . . ?
O7 Zn4 N5 93.5(3) . . ?
N6 Zn4 N5 80.4(3) . . ?
O9A Zn4 N5 153.5(5) . . ?
O54 Zn4 O5A 88.5(5) . . ?
O7 Zn4 O5A 166.4(5) . . ?
N6 Zn4 O5A 82.5(5) . . ?
O9A Zn4 O5A 81.5(6) . . ?
N5 Zn4 O5A 73.0(5) . . ?
O42 Zn8 O1 89.8(2) . . ?
O42 Zn8 O15 95.1(2) . . ?
O1 Zn8 O15 121.5(2) . . ?
O42 Zn8 N14 170.1(3) . . ?
O1 Zn8 N14 87.0(2) . . ?
O15 Zn8 N14 94.6(3) . . ?
O42 Zn8 N13 97.6(3) . . ?
O1 Zn8 N13 144.1(3) . . ?
O15 Zn8 N13 92.9(3) . . ?
N14 Zn8 N13 79.8(3) . . ?
O54 Li O42 145.3(11) . . ?
O54 Li O43 109.9(8) . . ?
O42 Li O43 74.0(6) . . ?
O54 Li O51 73.9(5) . . ?
O42 Li O51 107.2(7) . . ?
O43 Li O51 171.9(11) . . ?
O54 Li O17 95.3(8) . . ?
O42 Li O17 119.4(10) . . ?
O43 Li O17 90.1(8) . . ?
O51 Li O17 82.3(8) . . ?
O54 Li P5 37.4(3) . . ?
O42 Li P5 138.8(7) . . ?
O43 Li P5 144.7(7) . . ?
O51 Li P5 37.3(3) . . ?
O17 Li P5 82.8(7) . . ?
O54 Li P4 138.5(9) . . ?
O42 Li P4 36.9(3) . . ?
O43 Li P4 37.2(3) . . ?
O51 Li P4 142.9(7) . . ?
O17 Li P4 106.2(8) . . ?
O43 Zn5B O5B 97.3(5) . . ?
O43 Zn5B O11B 97.8(3) . . ?
O5B Zn5B O11B 114.7(5) . . ?
O43 Zn5B N10B 171.0(4) . . ?
O5B Zn5B N10B 89.3(6) . . ?
O11B Zn5B N10B 84.8(3) . . ?
O43 Zn5B N9B 92.1(3) . . ?
O5B Zn5B N9B 151.5(5) . . ?
O11B Zn5B N9B 90.3(4) . . ?
N10B Zn5B N9B 79.2(4) . . ?
O43 Zn5B O9B 82.8(4) . . ?
O5B Zn5B O9B 81.5(5) . . ?
O11B Zn5B O9B 163.4(4) . . ?
N10B Zn5B O9B 92.2(5) . . ?
N9B Zn5B O9B 73.1(4) . . ?
O44 Zn6B O12B 98.8(4) . . ?
O44 Zn6B O11B 92.1(3) . . ?
O12B Zn6B O11B 108.9(4) . . ?
O44 Zn6B N12B 101.0(4) . . ?
O12B Zn6B N12B 108.2(4) . . ?
O11B Zn6B N12B 138.0(4) . . ?
O44 Zn6B N11B 178.2(4) . . ?
O12B Zn6B N11B 81.2(4) . . ?
O11B Zn6B N11B 89.6(4) . . ?
N12B Zn6B N11B 77.3(4) . . ?
O16 Zn7B O41 102.1(5) . . ?
O16 Zn7B O15 109.7(5) . . ?
O41 Zn7B O15 98.2(5) . . ?
O16 Zn7B N16B 127.1(6) . . ?
O41 Zn7B N16B 96.7(6) . . ?
O15 Zn7B N16B 115.8(5) . . ?
O16 Zn7B N15 83.3(5) . . ?
O41 Zn7B N15 171.4(6) . . ?
O15 Zn7B N15 86.2(4) . . ?
N16B Zn7B N15 74.7(5) . . ?
F21B P2B F24B 90.0(7) . . ?
F21B P2B F25B 90.3(7) . . ?
F24B P2B F25B 90.6(8) . . ?
F21B P2B F23B 89.7(7) . . ?
F24B P2B F23B 90.1(7) . . ?
F25B P2B F23B 179.2(9) . . ?
F21B P2B F22B 178.7(9) . . ?
F24B P2B F22B 90.8(7) . . ?
F25B P2B F22B 90.7(7) . . ?
F23B P2B F22B 89.3(7) . . ?
F21B P2B F26B 90.0(7) . . ?
F24B P2B F26B 179.7(10) . . ?
F25B P2B F26B 89.1(7) . . ?
F23B P2B F26B 90.2(7) . . ?
F22B P2B F26B 89.1(7) . . ?
F36B P3B F34B 91.0(8) . . ?
F36B P3B F33B 90.2(8) . . ?
F34B P3B F33B 178.5(9) . . ?
F36B P3B F35B 90.5(7) . . ?
F34B P3B F35B 90.9(8) . . ?
F33B P3B F35B 90.1(7) . . ?
F36B P3B F31B 179.4(10) . . ?
F34B P3B F31B 89.6(8) . . ?
F33B P3B F31B 89.2(8) . . ?
F35B P3B F31B 89.6(8) . . ?
F36B P3B F32B 90.6(8) . . ?
F34B P3B F32B 89.3(7) . . ?
F33B P3B F32B 89.7(8) . . ?
F35B P3B F32B 178.9(9) . . ?
F31B P3B F32B 89.3(7) . . ?
C26B O5B Zn5B 143.2(11) . . ?
C24B N3B C17B 111.3(10) . . ?
C24B N3B C18B 112.3(10) . . ?
C17B N3B C18B 108.5(10) . . ?
C24B N3B Zn2 99.9(9) . . ?
C17B N3B Zn2 116.2(9) . . ?
C18B N3B Zn2 108.4(8) . . ?
C19B N4B C23B 119.9(11) . . ?
C19B N4B Zn2 115.9(9) . . ?
C23B N4B Zn2 124.2(9) . . ?
C15B O3B Zn2 121.3(10) . . ?
C15B O3B Zn1 118.2(9) . . ?
Zn2 O3B Zn1 120.5(6) . . ?
C25B O4B Zn2 106.3(9) . . ?
C25B O4B H4 116.7 . . ?
Zn2 O4B H4 108.3 . . ?
C25B O4B H4A 103.0 . . ?
Zn2 O4B H4A 104.1 . . ?
C15B C10B C11B 125.1(11) . . ?
C15B C10B C9 121(3) . . ?
C11B C10B C9 114(3) . . ?
C10B C11B C12B 117.2(14) . . ?
C10B C11B H11A 121.4 . . ?
C12B C11B H11A 121.4 . . ?
C11B C12B C13B 122.1(12) . . ?
C11B C12B C16B 119.3(17) . . ?
C13B C12B C16B 118.5(16) . . ?
C14B C13B C12B 115.9(10) . . ?
C14B C13B H13A 122.1 . . ?
C12B C13B H13A 122.1 . . ?
C15B C14B C13B 122.1(13) . . ?
C15B C14B C17B 121.5(16) . . ?
C13B C14B C17B 116.4(14) . . ?
C10B C15B O3B 123(2) . . ?
C10B C15B C14B 117.6(14) . . ?
O3B C15B C14B 119(2) . . ?
C12B C16B H16E 109.5 . . ?
C12B C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C12B C16B H16G 109.5 . . ?
H16E C16B H16G 109.5 . . ?
H16F C16B H16G 109.5 . . ?
N3B C17B C14B 115.2(9) . . ?
N3B C17B H17D 108.5 . . ?
C14B C17B H17D 108.5 . . ?
N3B C17B H17E 108.5 . . ?
C14B C17B H17E 108.5 . . ?
H17D C17B H17E 107.5 . . ?
C19B C18B N3B 112.7(10) . . ?
C19B C18B H18C 109.0 . . ?
N3B C18B H18C 109.0 . . ?
C19B C18B H18D 109.0 . . ?
N3B C18B H18D 109.0 . . ?
H18C C18B H18D 107.8 . . ?
N4B C19B C20B 119.9(11) . . ?
N4B C19B C18B 116.3(10) . . ?
C20B C19B C18B 123.8(11) . . ?
C21B C20B C19B 121.2(12) . . ?
C21B C20B H20A 119.4 . . ?
C19B C20B H20A 119.4 . . ?
C20B C21B C22B 118.6(12) . . ?
C20B C21B H21A 120.7 . . ?
C22B C21B H21A 120.7 . . ?
C23B C22B C21B 117.9(11) . . ?
C23B C22B H22A 121.1 . . ?
C21B C22B H22A 121.1 . . ?
N4B C23B C22B 122.6(12) . . ?
N4B C23B H23A 118.7 . . ?
C22B C23B H23A 118.7 . . ?
C49B N7B C42 114.7(10) . . ?
C49B N7B C43B 111.5(11) . . ?
C42 N7B C43B 106.4(10) . . ?
C49B N7B Zn3 106.0(9) . . ?
C42 N7B Zn3 112.6(9) . . ?
C43B N7B Zn3 105.3(8) . . ?
C48B N8B C44B 119.0(8) . . ?
C48B N8B Zn3 123.5(9) . . ?
C44B N8B Zn3 117.0(7) . . ?
C50B O8B Zn3 115.1(8) . . ?
C50B O8B H8A 110.6 . . ?
Zn3 O8B H8A 109.0 . . ?
C50B O8B H8B 135.2 . . ?
Zn3 O8B H8B 109.7 . . ?
N7B C43B C44B 113.1(11) . . ?
N7B C43B H43C 109.0 . . ?
C44B C43B H43C 109.0 . . ?
N7B C43B H43D 109.0 . . ?
C44B C43B H43D 109.0 . . ?
H43C C43B H43D 107.8 . . ?
N8B C44B C45B 119.9(7) . . ?
N8B C44B C43B 117.6(9) . . ?
C45B C44B C43B 122.4(9) . . ?
C46B C45B C44B 120.7(8) . . ?
C46B C45B H45A 119.7 . . ?
C44B C45B H45A 119.7 . . ?
C45B C46B C47B 119.7(8) . . ?
C45B C46B H46A 120.2 . . ?
C47B C46B H46A 120.2 . . ?
C46B C47B C48B 117.3(6) . . ?
C46B C47B H47A 121.4 . . ?
C48B C47B H47A 121.4 . . ?
N8B C48B C47B 123.4(8) . . ?
N8B C48B H48A 118.3 . . ?
C47B C48B H48A 118.3 . . ?
N7B C49B C50B 115.8(11) . . ?
N7B C49B H49C 108.3 . . ?
C50B C49B H49C 108.3 . . ?
N7B C49B H49D 108.3 . . ?
C50B C49B H49D 108.3 . . ?
H49C C49B H49D 107.4 . . ?
O8B C50B C49B 105.2(7) . . ?
O8B C50B H50C 110.7 . . ?
C49B C50B H50C 110.7 . . ?
O8B C50B H50D 110.7 . . ?
C49B C50B H50D 110.7 . . ?
H50C C50B H50D 108.8 . . ?
C51B O9B Zn4 134.4(11) . . ?
C51B O9B Zn5B 114.7(11) . . ?
Zn4 O9B Zn5B 107.7(5) . . ?
C65B O11B Zn6B 117.8(6) . . ?
C65B O11B Zn5B 120.9(7) . . ?
Zn6B O11B Zn5B 121.2(4) . . ?
C75B O12B Zn6B 115.5(8) . . ?
C75B O12B H12 107.3 . . ?
Zn6B O12B H12 108.1 . . ?
C52B N9B C53B 111.2(11) . . ?
C52B N9B C59B 111.7(9) . . ?
C53B N9B C59B 111.8(10) . . ?
C52B N9B Zn5B 105.5(10) . . ?
C53B N9B Zn5B 109.2(8) . . ?
C59B N9B Zn5B 107.1(8) . . ?
C54B N10B C58B 119.8(8) . . ?
C54B N10B Zn5B 114.0(7) . . ?
C58B N10B Zn5B 121.2(8) . . ?
C67B N11B C74B 112.3(9) . . ?
C67B N11B C68B 108.8(9) . . ?
C74B N11B C68B 110.9(10) . . ?
C67B N11B Zn6B 113.9(8) . . ?
C74B N11B Zn6B 103.4(8) . . ?
C68B N11B Zn6B 107.4(7) . . ?
C69B N12B C73B 119.0(8) . . ?
C69B N12B Zn6B 118.4(7) . . ?
C73B N12B Zn6B 122.6(8) . . ?
C94B N16B C98B 117.9(8) . . ?
C94B N16B Zn7B 121.3(9) . . ?
C98B N16B Zn7B 119.9(10) . . ?
N3B C24B C25B 112.9(12) . . ?
N3B C24B H24A 109.0 . . ?
C25B C24B H24A 109.0 . . ?
N3B C24B H24B 109.0 . . ?
C25B C24B H24B 109.0 . . ?
H24A C24B H24B 107.8 . . ?
O4B C25B C24B 105.1(7) . . ?
O4B C25B H25A 110.7 . . ?
C24B C25B H25A 110.7 . . ?
O4B C25B H25B 110.7 . . ?
C24B C25B H25B 110.7 . . ?
H25A C25B H25B 108.8 . . ?
O6B C26B O5B 123.7(17) . . ?
O6B C26B C27 121.2(15) . . ?
O5B C26B C27 115.1(13) . . ?
O10B C51B O9B 128.1(17) . . ?
O10B C51B C52B 116.9(15) . . ?
O9B C51B C52B 115.0(15) . . ?
N9B C52B C51B 114.4(13) . . ?
N9B C52B H52A 108.7 . . ?
C51B C52B H52A 108.7 . . ?
N9B C52B H52B 108.7 . . ?
C51B C52B H52B 108.7 . . ?
H52A C52B H52B 107.6 . . ?
N9B C53B C54B 111.9(10) . . ?
N9B C53B H53A 109.2 . . ?
C54B C53B H53A 109.2 . . ?
N9B C53B H53B 109.2 . . ?
C54B C53B H53B 109.2 . . ?
H53A C53B H53B 107.9 . . ?
N10B C54B C55B 119.9(7) . . ?
N10B C54B C53B 117.7(9) . . ?
C55B C54B C53B 122.4(9) . . ?
C56B C55B C54B 121.6(9) . . ?
C56B C55B H55 119.2 . . ?
C54B C55B H55 119.2 . . ?
C55B C56B C57B 118.5(8) . . ?
C55B C56B H56 120.7 . . ?
C57B C56B H56 120.7 . . ?
C58B C57B C56B 117.2(6) . . ?
C58B C57B H57 121.4 . . ?
C56B C57B H57 121.4 . . ?
N10B C58B C57B 123.0(8) . . ?
N10B C58B H58 118.5 . . ?
C57B C58B H58 118.5 . . ?
C60B C59B N9B 108.1(6) . . ?
C60B C59B H59A 110.1 . . ?
N9B C59B H59A 110.1 . . ?
C60B C59B H59B 110.1 . . ?
N9B C59B H59B 110.1 . . ?
H59A C59B H59B 108.4 . . ?
C61B C60B C65B 117.9(11) . . ?
C61B C60B C59B 120.5(13) . . ?
C65B C60B C59B 121.6(12) . . ?
C60B C61B C62B 118.7(10) . . ?
C60B C61B H61 120.6 . . ?
C62B C61B H61 120.6 . . ?
C63B C62B C61B 119.3(10) . . ?
C63B C62B C66B 124.3(17) . . ?
C61B C62B C66B 116.4(16) . . ?
C62B C63B C64B 122.8(11) . . ?
C62B C63B H63 118.6 . . ?
C64B C63B H63 118.6 . . ?
C65B C64B C63B 120.9(11) . . ?
C65B C64B C67B 121.6(14) . . ?
C63B C64B C67B 117.5(14) . . ?
C64B C65B O11B 122.6(14) . . ?
C64B C65B C60B 120.4(10) . . ?
O11B C65B C60B 117.1(13) . . ?
C62B C66B H66A 109.5 . . ?
C62B C66B H66B 109.5 . . ?
H66A C66B H66B 109.5 . . ?
C62B C66B H66C 109.5 . . ?
H66A C66B H66C 109.5 . . ?
H66B C66B H66C 109.5 . . ?
N11B C67B C64B 115.5(9) . . ?
N11B C67B H67A 108.4 . . ?
C64B C67B H67A 108.4 . . ?
N11B C67B H67B 108.4 . . ?
C64B C67B H67B 108.4 . . ?
H67A C67B H67B 107.5 . . ?
C69B C68B N11B 112.2(9) . . ?
C69B C68B H68A 109.2 . . ?
N11B C68B H68A 109.2 . . ?
C69B C68B H68B 109.2 . . ?
N11B C68B H68B 109.2 . . ?
H68A C68B H68B 107.9 . . ?
N12B C69B C70B 120.6(7) . . ?
N12B C69B C68B 115.1(8) . . ?
C70B C69B C68B 124.3(8) . . ?
C69B C70B C71B 120.7(8) . . ?
C69B C70B H70 119.6 . . ?
C71B C70B H70 119.6 . . ?
C70B C71B C72B 118.9(8) . . ?
C70B C71B H71 120.5 . . ?
C72B C71B H71 120.5 . . ?
C73B C72B C71B 117.2(6) . . ?
C73B C72B H72 121.4 . . ?
C71B C72B H72 121.4 . . ?
N12B C73B C72B 123.6(8) . . ?
N12B C73B H73 118.2 . . ?
C72B C73B H73 118.2 . . ?
N11B C74B C75B 111.6(10) . . ?
N11B C74B H74A 109.3 . . ?
C75B C74B H74A 109.3 . . ?
N11B C74B H74B 109.3 . . ?
C75B C74B H74B 109.3 . . ?
H74A C74B H74B 108.0 . . ?
O12B C75B C74B 105.2(7) . . ?
O12B C75B H75A 110.7 . . ?
C74B C75B H75A 110.7 . . ?
O12B C75B H75B 110.7 . . ?
C74B C75B H75B 110.7 . . ?
H75A C75B H75B 108.8 . . ?
C94B C93B N15 109.6(13) . . ?
C94B C93B H93A 109.7 . . ?
N15 C93B H93A 109.7 . . ?
C94B C93B H93B 109.8 . . ?
N15 C93B H93B 109.8 . . ?
H93A C93B H93B 108.2 . . ?
N16B C94B C95B 121.3(9) . . ?
N16B C94B C93B 116.7(11) . . ?
C95B C94B C93B 122.0(12) . . ?
C96B C95B C94B 119.0(12) . . ?
C96B C95B H95 120.5 . . ?
C94B C95B H95 120.5 . . ?
C97B C96B C95B 120.5(9) . . ?
C97B C96B H96 119.8 . . ?
C95B C96B H96 119.8 . . ?
C96B C97B C98B 116.5(9) . . ?
C96B C97B H97 121.7 . . ?
C98B C97B H97 121.7 . . ?
N16B C98B C97B 124.8(11) . . ?
N16B C98B H98 117.6 . . ?
C97B C98B H98 117.6 . . ?
O43 Zn5A O11A 89.1(3) . . ?
O43 Zn5A N10A 171.4(4) . . ?
O11A Zn5A N10A 82.9(4) . . ?
O43 Zn5A O5A 93.8(5) . . ?
O11A Zn5A O5A 115.7(6) . . ?
N10A Zn5A O5A 92.5(7) . . ?
O43 Zn5A N9A 98.4(4) . . ?
O11A Zn5A N9A 88.9(5) . . ?
N10A Zn5A N9A 78.4(5) . . ?
O5A Zn5A N9A 152.8(6) . . ?
O43 Zn5A O9A 96.3(5) . . ?
O11A Zn5A O9A 161.3(5) . . ?
N10A Zn5A O9A 90.4(5) . . ?
O5A Zn5A O9A 81.9(6) . . ?
N9A Zn5A O9A 72.6(5) . . ?
O12A Zn6A O44 92.9(4) . . ?
O12A Zn6A O11A 109.5(5) . . ?
O44 Zn6A O11A 105.5(4) . . ?
O12A Zn6A N12A 110.3(6) . . ?
O44 Zn6A N12A 91.4(4) . . ?
O11A Zn6A N12A 135.6(5) . . ?
O12A Zn6A N11A 83.5(5) . . ?
O44 Zn6A N11A 166.5(4) . . ?
O11A Zn6A N11A 87.9(5) . . ?
N12A Zn6A N11A 77.7(4) . . ?
O15 Zn7A O41 101.2(6) . . ?
O15 Zn7A N16A 153.1(6) . . ?
O41 Zn7A N16A 90.1(7) . . ?
O15 Zn7A N15 94.9(5) . . ?
O41 Zn7A N15 159.2(6) . . ?
N16A Zn7A N15 81.1(7) . . ?
O15 Zn7A O16 104.2(5) . . ?
O41 Zn7A O16 86.0(4) . . ?
N16A Zn7A O16 100.8(6) . . ?
N15 Zn7A O16 77.2(5) . . ?
F22A P2A F24A 90.7(8) . . ?
F22A P2A F21A 179.2(10) . . ?
F24A P2A F21A 89.2(8) . . ?
F22A P2A F25A 90.7(8) . . ?
F24A P2A F25A 90.6(8) . . ?
F21A P2A F25A 90.1(8) . . ?
F22A P2A F26A 90.5(8) . . ?
F24A P2A F26A 178.9(10) . . ?
F21A P2A F26A 89.7(8) . . ?
F25A P2A F26A 89.4(7) . . ?
F22A P2A F23A 89.6(8) . . ?
F24A P2A F23A 90.5(7) . . ?
F21A P2A F23A 89.6(8) . . ?
F25A P2A F23A 178.9(10) . . ?
F26A P2A F23A 89.5(8) . . ?
F36A P3A F33A 91.9(7) . . ?
F36A P3A F31A 177.6(7) . . ?
F33A P3A F31A 90.4(6) . . ?
F36A P3A F32A 90.4(7) . . ?
F33A P3A F32A 90.0(6) . . ?
F31A P3A F32A 90.1(6) . . ?
F36A P3A F34A 89.6(7) . . ?
F33A P3A F34A 178.5(8) . . ?
F31A P3A F34A 88.1(6) . . ?
F32A P3A F34A 90.3(6) . . ?
F36A P3A F35A 89.6(7) . . ?
F33A P3A F35A 91.0(6) . . ?
F31A P3A F35A 89.9(6) . . ?
F32A P3A F35A 179.0(7) . . ?
F34A P3A F35A 88.6(6) . . ?
C53A N9A C59A 115.0(12) . . ?
C53A N9A C52A 110.3(12) . . ?
C59A N9A C52A 111.6(10) . . ?
C53A N9A Zn5A 107.1(9) . . ?
C59A N9A Zn5A 106.1(10) . . ?
C52A N9A Zn5A 106.0(12) . . ?
C58A N10A C54A 119.2(8) . . ?
C58A N10A Zn5A 120.9(9) . . ?
C54A N10A Zn5A 114.7(9) . . ?
C67A N11A C74A 114.1(10) . . ?
C67A N11A C68A 108.6(11) . . ?
C74A N11A C68A 108.6(11) . . ?
C67A N11A Zn6A 115.1(9) . . ?
C74A N11A Zn6A 100.2(9) . . ?
C68A N11A Zn6A 110.0(8) . . ?
C69A N12A C73A 118.1(8) . . ?
C69A N12A Zn6A 119.0(8) . . ?
C73A N12A Zn6A 122.8(9) . . ?
C98A N16A C94A 118.4(9) . . ?
C98A N16A Zn7A 128.2(11) . . ?
C94A N16A Zn7A 112.5(10) . . ?
C26A O5A Zn5A 140.3(13) . . ?
C26A O5A Zn4 108.2(13) . . ?
Zn5A O5A Zn4 97.4(7) . . ?
C15A O3A Zn2 123.9(11) . . ?
C15A O3A Zn1 117.3(9) . . ?
Zn2 O3A Zn1 118.7(7) . . ?
C25A O4A Zn2 118.5(11) . . ?
C25A O4A H4 112.5 . . ?
Zn2 O4A H4 113.2 . . ?
Zn2 O4A H4A 110.9 . . ?
C17A N3A C24A 112.5(10) . . ?
C17A N3A C18A 110.4(11) . . ?
C24A N3A C18A 110.9(11) . . ?
C17A N3A Zn2 110.8(10) . . ?
C24A N3A Zn2 107.9(10) . . ?
C18A N3A Zn2 104.0(9) . . ?
C19A N4A C23A 117.9(13) . . ?
C19A N4A Zn2 121.3(10) . . ?
C23A N4A Zn2 119.2(10) . . ?
C15A C10A C11A 110.3(11) . . ?
C15A C10A C9 123(3) . . ?
C11A C10A C9 127(3) . . ?
C12A C11A C10A 125.7(17) . . ?
C12A C11A H11 117.2 . . ?
C10A C11A H11 117.2 . . ?
C13A C12A C11A 113.0(13) . . ?
C13A C12A C16A 126.7(16) . . ?
C11A C12A C16A 120.3(17) . . ?
C12A C13A C14A 130.8(12) . . ?
C12A C13A H13 114.6 . . ?
C14A C13A H13 114.6 . . ?
C13A C14A C15A 113.3(14) . . ?
C13A C14A C17A 121.3(16) . . ?
C15A C14A C17A 125.4(18) . . ?
O3A C15A C14A 117(2) . . ?
O3A C15A C10A 116(2) . . ?
C14A C15A C10A 127.0(17) . . ?
C12A C16A H16A 109.5 . . ?
C12A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C12A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
N3A C17A C14A 123.2(11) . . ?
N3A C17A H17A 106.5 . . ?
C14A C17A H17A 106.5 . . ?
N3A C17A H17B 106.5 . . ?
C14A C17A H17B 106.5 . . ?
H17A C17A H17B 106.5 . . ?
N3A C18A C19A 110.8(10) . . ?
N3A C18A H18A 109.5 . . ?
C19A C18A H18A 109.5 . . ?
N3A C18A H18B 109.5 . . ?
C19A C18A H18B 109.5 . . ?
H18A C18A H18B 108.1 . . ?
N4A C19A C20A 121.2(12) . . ?
N4A C19A C18A 114.4(11) . . ?
C20A C19A C18A 124.3(12) . . ?
C19A C20A C21A 120.5(14) . . ?
C19A C20A H20 119.7 . . ?
C21A C20A H20 119.8 . . ?
C22A C21A C20A 120.0(13) . . ?
C22A C21A H21 120.0 . . ?
C20A C21A H21 120.0 . . ?
C21A C22A C23A 117.1(12) . . ?
C21A C22A H22 121.5 . . ?
C23A C22A H22 121.5 . . ?
N4A C23A C22A 123.3(13) . . ?
N4A C23A H23 118.4 . . ?
C22A C23A H23 118.4 . . ?
C50A O8A Zn3 114.4(10) . . ?
C50A O8A H8B 111.2 . . ?
Zn3 O8A H8B 108.3 . . ?
C43A N7A C49A 110.5(12) . . ?
C43A N7A C42 118.8(12) . . ?
C49A N7A C42 106.9(10) . . ?
C43A N7A Zn3 113.8(9) . . ?
C49A N7A Zn3 98.7(10) . . ?
C42 N7A Zn3 106.1(9) . . ?
C48A N8A C44A 119.3(8) . . ?
C48A N8A Zn3 122.5(9) . . ?
C44A N8A Zn3 118.0(8) . . ?
N7A C43A C44A 113.4(11) . . ?
N7A C43A H43A 108.9 . . ?
C44A C43A H43A 108.9 . . ?
N7A C43A H43B 108.9 . . ?
C44A C43A H43B 108.9 . . ?
H43A C43A H43B 107.7 . . ?
N8A C44A C45A 120.4(7) . . ?
N8A C44A C43A 116.5(10) . . ?
C45A C44A C43A 123.1(9) . . ?
C44A C45A C46A 120.8(9) . . ?
C44A C45A H45 119.6 . . ?
C46A C45A H45 119.6 . . ?
C45A C46A C47A 118.3(8) . . ?
C45A C46A H46 120.8 . . ?
C47A C46A H46 120.8 . . ?
C48A C47A C46A 117.3(6) . . ?
C48A C47A H47 121.4 . . ?
C46A C47A H47 121.4 . . ?
N8A C48A C47A 124.0(9) . . ?
N8A C48A H48 118.0 . . ?
C47A C48A H48 118.0 . . ?
N7A C49A C50A 111.0(13) . . ?
N7A C49A H49A 109.4 . . ?
C50A C49A H49A 109.4 . . ?
N7A C49A H49B 109.4 . . ?
C50A C49A H49B 109.4 . . ?
H49A C49A H49B 108.0 . . ?
O8A C50A C49A 105.2(7) . . ?
O8A C50A H50A 110.7 . . ?
C49A C50A H50A 110.7 . . ?
O8A C50A H50B 110.7 . . ?
C49A C50A H50B 110.7 . . ?
H50A C50A H50B 108.8 . . ?
C51A O9A Zn4 141.6(13) . . ?
C51A O9A Zn5A 113.9(12) . . ?
Zn4 O9A Zn5A 98.4(6) . . ?
C51A O10A H8A 131.7 . . ?
C65A O11A Zn6A 117.9(8) . . ?
C65A O11A Zn5A 124.3(9) . . ?
Zn6A O11A Zn5A 117.5(5) . . ?
C75A O12A Zn6A 113.9(9) . . ?
C75A O12A H12A 108.1 . . ?
Zn6A O12A H12A 107.6 . . ?
N3A C24A C25A 107.4(13) . . ?
N3A C24A H24C 110.2 . . ?
C25A C24A H24C 110.2 . . ?
N3A C24A H24D 110.2 . . ?
C25A C24A H24D 110.2 . . ?
H24C C24A H24D 108.5 . . ?
O4A C25A C24A 105.0(7) . . ?
O4A C25A H25C 110.7 . . ?
C24A C25A H25C 110.7 . . ?
O4A C25A H25D 110.7 . . ?
C24A C25A H25D 110.7 . . ?
H25C C25A H25D 108.8 . . ?
O6A C26A O5A 128(2) . . ?
O6A C26A C27 111.4(19) . . ?
O5A C26A C27 120.3(16) . . ?
O10A C51A O9A 126.8(18) . . ?
O10A C51A C52A 114.1(16) . . ?
O9A C51A C52A 119.1(17) . . ?
N9A C52A C51A 110.4(14) . . ?
N9A C52A H52C 109.6 . . ?
C51A C52A H52C 109.6 . . ?
N9A C52A H52D 109.6 . . ?
C51A C52A H52D 109.6 . . ?
H52C C52A H52D 108.1 . . ?
N9A C53A C54A 113.8(12) . . ?
N9A C53A H53C 108.8 . . ?
C54A C53A H53C 108.8 . . ?
N9A C53A H53D 108.8 . . ?
C54A C53A H53D 108.8 . . ?
H53C C53A H53D 107.7 . . ?
N10A C54A C55A 120.0(7) . . ?
N10A C54A C53A 116.5(11) . . ?
C55A C54A C53A 123.5(10) . . ?
C56A C55A C54A 120.8(9) . . ?
C56A C55A H55A 119.6 . . ?
C54A C55A H55A 119.6 . . ?
C55A C56A C57A 119.4(9) . . ?
C55A C56A H56A 120.3 . . ?
C57A C56A H56A 120.3 . . ?
C58A C57A C56A 117.2(6) . . ?
C58A C57A H57A 121.4 . . ?
C56A C57A H57A 121.4 . . ?
N10A C58A C57A 123.3(9) . . ?
N10A C58A H58A 118.3 . . ?
C57A C58A H58A 118.3 . . ?
N9A C59A C60A 110.1(7) . . ?
N9A C59A H59C 109.6 . . ?
C60A C59A H59C 109.6 . . ?
N9A C59A H59D 109.6 . . ?
C60A C59A H59D 109.6 . . ?
H59C C59A H59D 108.2 . . ?
C61A C60A C65A 116.7(12) . . ?
C61A C60A C59A 119.7(16) . . ?
C65A C60A C59A 123.6(15) . . ?
C62A C61A C60A 121.8(12) . . ?
C62A C61A H61A 119.1 . . ?
C60A C61A H61A 119.1 . . ?
C63A C62A C61A 120.2(12) . . ?
C63A C62A C66A 117(2) . . ?
C61A C62A C66A 123(2) . . ?
C62A C63A C64A 121.8(12) . . ?
C62A C63A H63A 119.1 . . ?
C64A C63A H63A 119.1 . . ?
C65A C64A C63A 118.1(12) . . ?
C65A C64A C67A 120.3(15) . . ?
C63A C64A C67A 121.6(15) . . ?
C64A C65A O11A 123.7(17) . . ?
C64A C65A C60A 121.4(11) . . ?
O11A C65A C60A 115.0(16) . . ?
C62A C66A H66D 109.5 . . ?
C62A C66A H66E 109.5 . . ?
H66D C66A H66E 109.5 . . ?
C62A C66A H66F 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
N11A C67A C64A 117.2(10) . . ?
N11A C67A H67C 108.0 . . ?
C64A C67A H67C 108.0 . . ?
N11A C67A H67D 108.0 . . ?
C64A C67A H67D 108.0 . . ?
H67C C67A H67D 107.2 . . ?
N11A C68A C69A 110.8(10) . . ?
N11A C68A H68C 109.5 . . ?
C69A C68A H68C 109.5 . . ?
N11A C68A H68D 109.5 . . ?
C69A C68A H68D 109.5 . . ?
H68C C68A H68D 108.1 . . ?
N12A C69A C70A 120.8(7) . . ?
N12A C69A C68A 117.4(9) . . ?
C70A C69A C68A 121.8(9) . . ?
C71A C70A C69A 119.9(8) . . ?
C71A C70A H70A 120.1 . . ?
C69A C70A H70A 120.1 . . ?
C72A C71A C70A 120.0(8) . . ?
C72A C71A H71A 120.0 . . ?
C70A C71A H71A 120.0 . . ?
C73A C72A C71A 117.1(6) . . ?
C73A C72A H72A 121.4 . . ?
C71A C72A H72A 121.4 . . ?
N12A C73A C72A 124.0(9) . . ?
N12A C73A H73A 118.0 . . ?
C72A C73A H73A 118.0 . . ?
N11A C74A C75A 112.4(12) . . ?
N11A C74A H74C 109.1 . . ?
C75A C74A H74C 109.1 . . ?
N11A C74A H74D 109.1 . . ?
C75A C74A H74D 109.1 . . ?
H74C C74A H74D 107.9 . . ?
O12A C75A C74A 105.1(7) . . ?
O12A C75A H75C 110.7 . . ?
C74A C75A H75C 110.7 . . ?
O12A C75A H75D 110.7 . . ?
C74A C75A H75D 110.7 . . ?
H75C C75A H75D 108.8 . . ?
N15 C93A C94A 117.0(17) . . ?
N15 C93A H93C 108.1 . . ?
C94A C93A H93C 108.1 . . ?
N15 C93A H93D 108.1 . . ?
C94A C93A H93D 108.1 . . ?
H93C C93A H93D 107.3 . . ?
N16A C94A C95A 120.3(9) . . ?
N16A C94A C93A 116.8(12) . . ?
C95A C94A C93A 122.9(13) . . ?
C94A C95A C96A 120.3(13) . . ?
C94A C95A H95A 119.8 . . ?
C96A C95A H95A 119.8 . . ?
C97A C96A C95A 119.6(10) . . ?
C97A C96A H96A 120.2 . . ?
C95A C96A H96A 120.2 . . ?
C98A C97A C96A 117.5(9) . . ?
C98A C97A H97A 121.3 . . ?
C96A C97A H97A 121.3 . . ?
N16A C98A C97A 123.9(12) . . ?
N16A C98A H98A 118.1 . . ?
C97A C98A H98A 118.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.249(11) . ?
C1 O2 1.258(11) . ?
C1 C2 1.535(12) . ?
C2 N1 1.462(12) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N1 1.485(10) . ?
C3 C4 1.490(13) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N2 1.345(12) . ?
C4 C5 1.407(13) . ?
C5 C6 1.377(15) . ?
C5 H5 0.9300 . ?
C6 C7 1.346(15) . ?
C6 H6 0.9300 . ?
C7 C8 1.404(13) . ?
C7 H7 0.9300 . ?
C8 N2 1.332(12) . ?
C8 H8 0.9300 . ?
C9 C10B 1.490(8) . ?
C9 C10A 1.492(8) . ?
C9 N1 1.573(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C27 C26B 1.44(2) . ?
C27 N5 1.464(11) . ?
C27 C26A 1.62(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 N5 1.486(11) . ?
C28 C29 1.529(15) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 N6 1.322(14) . ?
C29 C30 1.374(14) . ?
C30 C31 1.364(17) . ?
C30 H30 0.9300 . ?
C31 C32 1.366(18) . ?
C31 H31 0.9300 . ?
C32 C33 1.413(15) . ?
C32 H32 0.9300 . ?
C33 N6 1.345(14) . ?
C33 H33 0.9300 . ?
C34 N5 1.513(11) . ?
C34 C35 1.513(11) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C40 1.364(14) . ?
C35 C36 1.414(13) . ?
C36 C37 1.401(13) . ?
C36 H36 0.9300 . ?
C37 C38 1.364(15) . ?
C37 C41 1.532(15) . ?
C38 C39 1.377(15) . ?
C38 H38 0.9300 . ?
C39 C40 1.422(13) . ?
C39 C42 1.471(14) . ?
C40 O7 1.379(12) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 N7B 1.464(12) . ?
C42 N7A 1.522(12) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C76 O14 1.235(11) . ?
C76 O13 1.286(11) . ?
C76 C77 1.497(12) . ?
C77 N13 1.456(11) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 N13 1.464(12) . ?
C78 C79 1.511(13) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 N14 1.318(12) . ?
C79 C80 1.392(13) . ?
C80 C81 1.401(15) . ?
C80 H80 0.9300 . ?
C81 C82 1.405(15) . ?
C81 H81 0.9300 . ?
C82 C83 1.388(13) . ?
C82 H82 0.9300 . ?
C83 N14 1.361(12) . ?
C83 H83 0.9300 . ?
C84 N13 1.483(11) . ?
C84 C85 1.508(13) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C85 C86 1.375(14) . ?
C85 C90 1.407(15) . ?
C86 C87 1.405(14) . ?
C86 H86 0.9300 . ?
C87 C88 1.348(16) . ?
C87 C91 1.532(14) . ?
C88 C89 1.414(14) . ?
C88 H88 0.9300 . ?
C89 C90 1.428(13) . ?
C89 C92 1.473(15) . ?
C90 O15 1.338(11) . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 N15 1.512(14) . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C99 N15 1.478(15) . ?
C99 C100 1.519(16) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C100 O16 1.452(13) . ?
C100 H10A 0.9700 . ?
C100 H10B 0.9700 . ?
C101 O17 1.60(3) . ?
C101 H10C 0.9600 . ?
C101 H10D 0.9600 . ?
C101 H10E 0.9600 . ?
N1 Zn1 2.171(7) . ?
N2 Zn1 2.104(7) . ?
N5 Zn4 2.144(8) . ?
N6 Zn4 2.107(8) . ?
N13 Zn8 2.181(8) . ?
N14 Zn8 2.114(7) . ?
N15 C93A 1.43(2) . ?
N15 C93B 1.54(2) . ?
N15 Zn7A 2.155(14) . ?
N15 Zn7B 2.246(13) . ?
O1 Zn8 2.070(6) . ?
O1 Zn1 2.312(6) . ?
O7 Zn3 1.982(6) . ?
O7 Zn4 2.092(6) . ?
O13 Zn1 2.082(6) . ?
O15 Zn7A 1.905(12) . ?
O15 Zn8 2.079(6) . ?
O15 Zn7B 2.139(10) . ?
O16 Zn7B 1.879(10) . ?
O16 Zn7A 2.255(11) . ?
O16 H16D 0.8498 . ?
O17 Li 2.43(3) . ?
O17 H11G 0.8500 . ?
O41 P4 1.541(8) . ?
O41 Zn7B 1.898(11) . ?
O41 Zn7A 2.046(13) . ?
O42 P4 1.533(6) . ?
O42 Li 1.959(15) . ?
O42 Zn8 1.969(5) . ?
O43 P4 1.542(7) . ?
O43 Zn5A 1.936(7) . ?
O43 Zn5B 2.030(7) . ?
O43 Li 2.034(16) . ?
O44 P4 1.509(8) . ?
O44 Zn6B 1.966(7) . ?
O44 Zn6A 2.001(7) . ?
O51 P5 1.532(6) . ?
O51 Zn1 1.959(5) . ?
O51 Li 2.062(16) . ?
O52 P5 1.523(7) . ?
O52 Zn2 1.945(6) . ?
O53 P5 1.526(6) . ?
O53 Zn3 1.969(6) . ?
O54 P5 1.536(6) . ?
O54 Li 1.946(16) . ?
O54 Zn4 1.972(6) . ?
F11 P1 1.563(9) . ?
F12 P1 1.571(9) . ?
F13 P1 1.603(8) . ?
F14 P1 1.599(11) . ?
F15 P1 1.553(10) . ?
F16 P1 1.614(8) . ?
Zn1 O3B 2.137(11) . ?
Zn1 O3A 2.138(12) . ?
Zn2 O3B 1.954(7) . ?
Zn2 O3A 1.990(7) . ?
Zn2 N4A 2.046(13) . ?
Zn2 O4B 2.051(7) . ?
Zn2 O4A 2.052(7) . ?
Zn2 N4B 2.102(12) . ?
Zn2 N3B 2.128(15) . ?
Zn2 N3A 2.344(17) . ?
Zn3 O8A 1.932(16) . ?
Zn3 N8B 1.948(10) . ?
Zn3 N7B 2.201(15) . ?
Zn3 O8B 2.213(14) . ?
Zn3 N8A 2.253(11) . ?
Zn3 N7A 2.285(18) . ?
Zn4 O9B 2.085(13) . ?
Zn4 O9A 2.137(15) . ?
Zn4 O5A 2.334(18) . ?
Zn5B O5B 2.061(16) . ?
Zn5B O11B 2.065(8) . ?
Zn5B N10B 2.137(10) . ?
Zn5B N9B 2.225(15) . ?
Zn5B O9B 2.318(13) . ?
Zn6B O12B 2.013(11) . ?
Zn6B O11B 2.022(8) . ?
Zn6B N12B 2.089(9) . ?
Zn6B N11B 2.196(14) . ?
Zn7B N16B 2.167(14) . ?
P2B F21B 1.587(11) . ?
P2B F24B 1.590(12) . ?
P2B F25B 1.590(13) . ?
P2B F23B 1.598(11) . ?
P2B F22B 1.601(11) . ?
P2B F26B 1.609(11) . ?
P3B F36B 1.573(12) . ?
P3B F34B 1.578(12) . ?
P3B F33B 1.586(11) . ?
P3B F35B 1.597(12) . ?
P3B F31B 1.598(11) . ?
P3B F32B 1.603(13) . ?
O5B C26B 1.257(12) . ?
O6B C26B 1.232(13) . ?
N3B C24B 1.461(14) . ?
N3B C17B 1.463(12) . ?
N3B C18B 1.485(13) . ?
N4B C19B 1.324(14) . ?
N4B C23B 1.351(14) . ?
O3B C15B 1.386(8) . ?
O4B C25B 1.452(8) . ?
O4B H4 0.8503 . ?
C10B C15B 1.35(5) . ?
C10B C11B 1.37(4) . ?
C11B C12B 1.41(2) . ?
C11B H11A 0.9300 . ?
C12B C13B 1.42(2) . ?
C12B C16B 1.57(3) . ?
C13B C14B 1.42(2) . ?
C13B H13A 0.9300 . ?
C14B C15B 1.41(3) . ?
C14B C17B 1.486(8) . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C16B H16G 0.9600 . ?
C17B H17D 0.9700 . ?
C17B H17E 0.9700 . ?
C18B C19B 1.484(13) . ?
C18B H18C 0.9700 . ?
C18B H18D 0.9700 . ?
C19B C20B 1.381(13) . ?
C20B C21B 1.378(14) . ?
C20B H20A 0.9300 . ?
C21B C22B 1.382(15) . ?
C21B H21A 0.9300 . ?
C22B C23B 1.381(15) . ?
C22B H22A 0.9300 . ?
C23B H23A 0.9300 . ?
N7B C49B 1.459(14) . ?
N7B C43B 1.472(13) . ?
N8B C48B 1.340(12) . ?
N8B C44B 1.343(12) . ?
O8B C50B 1.451(8) . ?
O8B H8A 0.8498 . ?
C43B C44B 1.491(12) . ?
C43B H43C 0.9700 . ?
C43B H43D 0.9700 . ?
C44B C45B 1.391(11) . ?
C45B C46B 1.360(12) . ?
C45B H45A 0.9300 . ?
C46B C47B 1.380(14) . ?
C46B H46A 0.9300 . ?
C47B C48B 1.383(15) . ?
C47B H47A 0.9300 . ?
C48B H48A 0.9300 . ?
C49B C50B 1.524(11) . ?
C49B H49C 0.9700 . ?
C49B H49D 0.9700 . ?
C50B H50C 0.9700 . ?
C50B H50D 0.9700 . ?
O9B C51B 1.258(12) . ?
O10B C51B 1.233(13) . ?
O11B C65B 1.386(8) . ?
O12B C75B 1.450(8) . ?
O12B H12 0.8504 . ?
O12B H12A 1.2608 . ?
N9B C52B 1.454(14) . ?
N9B C53B 1.478(12) . ?
N9B C59B 1.499(13) . ?
N10B C54B 1.335(12) . ?
N10B C58B 1.338(13) . ?
N11B C67B 1.462(12) . ?
N11B C74B 1.467(14) . ?
N11B C68B 1.489(12) . ?
N12B C69B 1.336(12) . ?
N12B C73B 1.347(12) . ?
N16B C94B 1.337(14) . ?
N16B C98B 1.343(15) . ?
C24B C25B 1.525(11) . ?
C24B H24A 0.9700 . ?
C24B H24B 0.9700 . ?
C25B H25A 0.9700 . ?
C25B H25B 0.9700 . ?
C51B C52B 1.511(18) . ?
C52B H52A 0.9700 . ?
C52B H52B 0.9700 . ?
C53B C54B 1.505(13) . ?
C53B H53A 0.9700 . ?
C53B H53B 0.9700 . ?
C54B C55B 1.379(12) . ?
C55B C56B 1.358(14) . ?
C55B H55 0.9300 . ?
C56B C57B 1.405(15) . ?
C56B H56 0.9300 . ?
C57B C58B 1.382(12) . ?
C57B H57 0.9300 . ?
C58B H58 0.9300 . ?
C59B C60B 1.489(8) . ?
C59B H59A 0.9700 . ?
C59B H59B 0.9700 . ?
C60B C61B 1.40(2) . ?
C60B C65B 1.45(2) . ?
C61B C62B 1.47(2) . ?
C61B H61 0.9300 . ?
C62B C63B 1.31(2) . ?
C62B C66B 1.521(15) . ?
C63B C64B 1.39(2) . ?
C63B H63 0.9300 . ?
C64B C65B 1.34(2) . ?
C64B C67B 1.489(8) . ?
C66B H66A 0.9600 . ?
C66B H66B 0.9600 . ?
C66B H66C 0.9600 . ?
C67B H67A 0.9700 . ?
C67B H67B 0.9700 . ?
C68B C69B 1.488(12) . ?
C68B H68A 0.9700 . ?
C68B H68B 0.9700 . ?
C69B C70B 1.370(11) . ?
C70B C71B 1.380(11) . ?
C70B H70 0.9300 . ?
C71B C72B 1.394(14) . ?
C71B H71 0.9300 . ?
C72B C73B 1.371(14) . ?
C72B H72 0.9300 . ?
C73B H73 0.9300 . ?
C74B C75B 1.525(11) . ?
C74B H74A 0.9700 . ?
C74B H74B 0.9700 . ?
C75B H75A 0.9700 . ?
C75B H75B 0.9700 . ?
C93B C94B 1.502(14) . ?
C93B H93A 0.9700 . ?
C93B H93B 0.9700 . ?
C94B C95B 1.387(14) . ?
C95B C96B 1.387(14) . ?
C95B H95 0.9300 . ?
C96B C97B 1.370(15) . ?
C96B H96 0.9300 . ?
C97B C98B 1.374(15) . ?
C97B H97 0.9300 . ?
C98B H98 0.9300 . ?
Zn5A O11A 2.103(10) . ?
Zn5A N10A 2.140(11) . ?
Zn5A O5A 2.147(19) . ?
Zn5A N9A 2.274(19) . ?
Zn5A O9A 2.309(16) . ?
Zn6A O12A 1.952(15) . ?
Zn6A O11A 2.058(10) . ?
Zn6A N12A 2.068(10) . ?
Zn6A N11A 2.224(15) . ?
Zn7A N16A 2.101(17) . ?
P2A F22A 1.581(13) . ?
P2A F24A 1.591(12) . ?
P2A F21A 1.594(12) . ?
P2A F25A 1.595(12) . ?
P2A F26A 1.602(13) . ?
P2A F23A 1.611(12) . ?
P3A F36A 1.578(11) . ?
P3A F33A 1.580(10) . ?
P3A F31A 1.597(10) . ?
P3A F32A 1.598(11) . ?
P3A F34A 1.609(10) . ?
P3A F35A 1.614(10) . ?
N9A C53A 1.464(14) . ?
N9A C59A 1.470(14) . ?
N9A C52A 1.483(14) . ?
N10A C58A 1.340(13) . ?
N10A C54A 1.341(13) . ?
N11A C67A 1.450(13) . ?
N11A C74A 1.464(15) . ?
N11A C68A 1.493(13) . ?
N12A C69A 1.338(13) . ?
N12A C73A 1.358(13) . ?
N16A C98A 1.349(15) . ?
N16A C94A 1.350(15) . ?
O5A C26A 1.256(12) . ?
O6A C26A 1.232(13) . ?
O3A C15A 1.385(8) . ?
O4A C25A 1.452(8) . ?
O4A H4A 0.8503 . ?
N3A C17A 1.428(13) . ?
N3A C24A 1.471(15) . ?
N3A C18A 1.500(13) . ?
N4A C19A 1.342(15) . ?
N4A C23A 1.366(15) . ?
C10A C15A 1.44(5) . ?
C10A C11A 1.46(5) . ?
C11A C12A 1.41(3) . ?
C11A H11 0.9300 . ?
C12A C13A 1.34(3) . ?
C12A C16A 1.49(2) . ?
C13A C14A 1.35(3) . ?
C13A H13 0.9300 . ?
C14A C15A 1.39(4) . ?
C14A C17A 1.486(8) . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
C18A C19A 1.502(14) . ?
C18A H18A 0.9700 . ?
C18A H18B 0.9700 . ?
C19A C20A 1.357(13) . ?
C20A C21A 1.383(15) . ?
C20A H20 0.9300 . ?
C21A C22A 1.365(15) . ?
C21A H21 0.9300 . ?
C22A C23A 1.383(16) . ?
C22A H22 0.9300 . ?
C23A H23 0.9300 . ?
O8A C50A 1.451(8) . ?
O8A H8B 0.8498 . ?
N7A C43A 1.441(14) . ?
N7A C49A 1.489(15) . ?
N8A C48A 1.329(13) . ?
N8A C44A 1.350(13) . ?
C43A C44A 1.519(13) . ?
C43A H43A 0.9700 . ?
C43A H43B 0.9700 . ?
C44A C45A 1.357(12) . ?
C45A C46A 1.395(12) . ?
C45A H45 0.9300 . ?
C46A C47A 1.399(15) . ?
C46A H46 0.9300 . ?
C47A C48A 1.366(15) . ?
C47A H47 0.9300 . ?
C48A H48 0.9300 . ?
C49A C50A 1.524(11) . ?
C49A H49A 0.9700 . ?
C49A H49B 0.9700 . ?
C50A H50A 0.9700 . ?
C50A H50B 0.9700 . ?
O9A C51A 1.258(12) . ?
O10A C51A 1.232(13) . ?
O11A C65A 1.387(8) . ?
O12A C75A 1.451(8) . ?
O12A H12A 0.8500 . ?
C24A C25A 1.526(11) . ?
C24A H24C 0.9700 . ?
C24A H24D 0.9700 . ?
C25A H25C 0.9700 . ?
C25A H25D 0.9700 . ?
C51A C52A 1.511(18) . ?
C52A H52C 0.9700 . ?
C52A H52D 0.9700 . ?
C53A C54A 1.484(14) . ?
C53A H53C 0.9700 . ?
C53A H53D 0.9700 . ?
C54A C55A 1.385(13) . ?
C55A C56A 1.364(16) . ?
C55A H55A 0.9300 . ?
C56A C57A 1.383(16) . ?
C56A H56A 0.9300 . ?
C57A C58A 1.383(12) . ?
C57A H57A 0.9300 . ?
C58A H58A 0.9300 . ?
C59A C60A 1.489(8) . ?
C59A H59C 0.9700 . ?
C59A H59D 0.9700 . ?
C60A C61A 1.40(3) . ?
C60A C65A 1.46(3) . ?
C61A C62A 1.38(3) . ?
C61A H61A 0.9300 . ?
C62A C63A 1.32(3) . ?
C62A C66A 1.502(19) . ?
C63A C64A 1.46(2) . ?
C63A H63A 0.9300 . ?
C64A C65A 1.34(3) . ?
C64A C67A 1.489(8) . ?
C66A H66D 0.9600 . ?
C66A H66E 0.9600 . ?
C66A H66F 0.9600 . ?
C67A H67C 0.9700 . ?
C67A H67D 0.9700 . ?
C68A C69A 1.509(13) . ?
C68A H68C 0.9700 . ?
C68A H68D 0.9700 . ?
C69A C70A 1.382(11) . ?
C70A C71A 1.379(12) . ?
C70A H70A 0.9300 . ?
C71A C72A 1.373(15) . ?
C71A H71A 0.9300 . ?
C72A C73A 1.368(15) . ?
C72A H72A 0.9300 . ?
C73A H73A 0.9300 . ?
C74A C75A 1.525(11) . ?
C74A H74C 0.9700 . ?
C74A H74D 0.9700 . ?
C75A H75C 0.9700 . ?
C75A H75D 0.9700 . ?
C93A C94A 1.501(14) . ?
C93A H93C 0.9700 . ?
C93A H93D 0.9700 . ?
C94A C95A 1.376(15) . ?
C95A C96A 1.381(14) . ?
C95A H95A 0.9300 . ?
C96A C97A 1.374(16) . ?
C96A H96A 0.9300 . ?
C97A C98A 1.367(16) . ?
C97A H97A 0.9300 . ?
C98A H98A 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O16 H16D O2 0.85 1.74 2.574(10) 165.4 .
O12B H12 O6B 0.85 1.71 2.538(17) 163.1 .
O8B H8A O10B 0.85 1.73 2.57(2) 168.6 .
O4B H4 O14 0.85 1.75 2.598(18) 177.1 .
O12A H12A O6A 0.85 1.71 2.52(3) 160.8 .
O8A H8B O10A 0.85 1.69 2.54(2) 174.2 .
O4A H4A O14 0.85 1.69 2.50(2) 159.5 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 59 15 ' '
2 0.000 0.500 0.500 59 15 ' '
3 0.500 0.000 0.500 660 315 ' '
4 0.500 0.500 0.000 660 314 ' '
