#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:00:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178832 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/86/4108636.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_4108636
loop_
_publ_author_name
'Ian S. Tidmarsh'
'Thomas B. Faust'
'Harry Adams'
'Lindsay P. Harding'
'Luca Russo'
'William Clegg'
'Michael D. Ward'
_publ_contact_author
; 
        Prof. Mike Ward
        Department of Chemistry
        University of Sheffield
        SHEFFIELD
        S3 7HF
;
_publ_contact_author_email       m.d.ward@sheffield.ac.uk
_publ_contact_author_fax         '0114 2229346'
_publ_section_title
;
 Octanuclear Cubic Coordination Cages
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15167
_journal_page_last               15175
_journal_paper_doi               10.1021/ja805605y
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C403 H343 B16 F64 N87 O31 Zn8'
_chemical_formula_weight         8812.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.664(3)
_cell_angle_beta                 113.727(3)
_cell_angle_gamma                110.117(2)
_cell_formula_units_Z            1
_cell_length_a                   26.5388(14)
_cell_length_b                   26.5941(13)
_cell_length_c                   30.384(2)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.15
_cell_measurement_theta_min      2.53
_cell_volume                     17224.3(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0983
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            122035
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.336
_exptl_absorpt_correction_T_max  0.8774
_exptl_absorpt_correction_T_min  0.7749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    0.850
_exptl_crystal_description       Needle
_exptl_crystal_F_000             4514
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.135
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2368
_refine_ls_number_reflns         48618
_refine_ls_number_restraints     854
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1469
_refine_ls_R_factor_gt           0.1056
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2885
_refine_ls_wR_factor_ref         0.3114
_reflns_number_gt                25407
_reflns_number_total             48618
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja805605y_si_002_3.cif
_cod_data_source_block           975sq
_cod_original_cell_volume        17224.3(17)
_cod_database_code               4108636
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.64393(3) 0.41780(3) 0.11727(3) 0.0528(2) Uani 1 1 d . . .
Zn2 Zn 1.03261(3) 0.23099(3) 0.36421(3) 0.0754(3) Uani 1 1 d . . .
Zn3 Zn 0.37226(4) 0.17278(3) -0.36196(3) 0.0698(2) Uani 1 1 d . . .
Zn4 Zn 0.19747(3) -0.02842(3) 0.11482(3) 0.0550(2) Uani 1 1 d . . .
N111 N 0.6037(2) 0.43611(18) 0.16178(18) 0.0513(12) Uani 1 1 d . . .
C112 C 0.6281(3) 0.4346(3) 0.2102(3) 0.0715(19) Uani 1 1 d . . .
C113 C 0.6045(4) 0.4424(3) 0.2417(3) 0.091(2) Uani 1 1 d . . .
H113 H 0.6225 0.4404 0.2750 0.110 Uiso 1 1 calc R . .
C114 C 0.5530(4) 0.4534(4) 0.2238(3) 0.096(2) Uani 1 1 d . . .
H114 H 0.5355 0.4597 0.2447 0.115 Uiso 1 1 calc R . .
C115 C 0.5285(3) 0.4550(3) 0.1738(3) 0.080(2) Uani 1 1 d . . .
H115 H 0.4935 0.4620 0.1602 0.096 Uiso 1 1 calc R . .
C116 C 0.5541(3) 0.4465(2) 0.1457(3) 0.0591(16) Uani 1 1 d . . .
H116 H 0.5365 0.4479 0.1121 0.071 Uiso 1 1 calc R . .
N121 N 0.7534(2) 0.4087(2) 0.2195(2) 0.0702(15) Uani 1 1 d . B .
N122 N 0.7079(2) 0.4209(2) 0.19504(19) 0.0594(13) Uani 1 1 d . . .
C123 C 0.6830(3) 0.4233(3) 0.2254(3) 0.0745(19) Uani 1 1 d . . .
C124 C 0.7134(5) 0.4122(5) 0.2689(3) 0.144(4) Uani 1 1 d . . .
H124 H 0.7051 0.4110 0.2964 0.173 Uiso 1 1 calc R . .
C125 C 0.7575(5) 0.4034(5) 0.2630(4) 0.135(4) Uani 1 1 d . . .
H125 H 0.7869 0.3947 0.2864 0.162 Uiso 1 1 calc R . .
C126 C 0.7931(3) 0.4053(3) 0.1974(3) 0.0753(19) Uani 1 1 d . . .
H12A H 0.8159 0.4428 0.1960 0.090 Uiso 1 1 calc R A 1
H12B H 0.7682 0.3762 0.1622 0.090 Uiso 1 1 calc R A 1
C31X C 0.7750(5) 0.2882(4) 0.1777(4) 0.101(10) Uiso 0.309(8) 1 d PGDU B 1
H31X H 0.7450 0.2985 0.1574 0.122 Uiso 0.309(8) 1 calc PR B 1
C32X C 0.7645(6) 0.2315(4) 0.1638(4) 0.099(8) Uiso 0.309(8) 1 d PGDU B 1
H32X H 0.7273 0.2031 0.1340 0.118 Uiso 0.309(8) 1 calc PR B 1
C33X C 0.8083(6) 0.2163(3) 0.1936(5) 0.077(7) Uiso 0.309(8) 1 d PGDU B 1
H33X H 0.8011 0.1776 0.1841 0.093 Uiso 0.309(8) 1 calc PR B 1
C34X C 0.8626(6) 0.2578(3) 0.2373(5) 0.063(8) Uiso 0.309(8) 1 d PGDU B 1
H34X H 0.8926 0.2475 0.2576 0.076 Uiso 0.309(8) 1 calc PR B 1
C35X C 0.8731(4) 0.3145(3) 0.2512(3) 0.040(9) Uiso 0.309(8) 1 d PGDU B 1
C36X C 0.8293(4) 0.3297(4) 0.2214(3) 0.076(15) Uiso 0.309(8) 1 d PGDU B 1
C41X C 0.9943(5) 0.4568(4) 0.3543(4) 0.085(7) Uiso 0.309(8) 1 d PGDU B 1
H41X H 1.0243 0.4466 0.3748 0.102 Uiso 0.309(8) 1 calc PR B 1
C42X C 1.0046(5) 0.5134(4) 0.3680(5) 0.111(9) Uiso 0.309(8) 1 d PGDU B 1
H42X H 1.0417 0.5419 0.3978 0.133 Uiso 0.309(8) 1 calc PR B 1
C43X C 0.9607(6) 0.5284(3) 0.3380(5) 0.099(8) Uiso 0.309(8) 1 d PGDU B 1
H43X H 0.9678 0.5671 0.3474 0.119 Uiso 0.309(8) 1 calc PR B 1
C44X C 0.9064(6) 0.4867(4) 0.2944(5) 0.063(6) Uiso 0.309(8) 1 d PGDU B 1
H44X H 0.8764 0.4969 0.2740 0.076 Uiso 0.309(8) 1 calc PR B 1
C45X C 0.8961(4) 0.4300(3) 0.2808(4) 0.066(6) Uiso 0.309(8) 1 d PGDU B 1
C46X C 0.9400(4) 0.4151(3) 0.3107(3) 0.076(6) Uiso 0.309(8) 1 d PGDU B 1
C51X C 0.8409(10) 0.3868(8) 0.2364(8) 0.091(14) Uiso 0.309(8) 1 d PDU B 1
C52X C 0.9266(9) 0.3573(7) 0.2950(7) 0.060(8) Uiso 0.309(8) 1 d PDU B 1
C31Y C 0.7661(2) 0.2891(2) 0.1865(2) 0.065(3) Uiso 0.691(8) 1 d PGDU B 2
H31Y H 0.7355 0.2991 0.1669 0.078 Uiso 0.691(8) 1 calc PR B 2
C32Y C 0.7513(3) 0.23190(19) 0.1800(2) 0.086(3) Uiso 0.691(8) 1 d PGDU B 2
H32Y H 0.7104 0.2029 0.1560 0.103 Uiso 0.691(8) 1 calc PR B 2
C33Y C 0.7962(3) 0.21719(16) 0.2087(3) 0.084(3) Uiso 0.691(8) 1 d PGDU B 2
H33Y H 0.7860 0.1781 0.2043 0.101 Uiso 0.691(8) 1 calc PR B 2
C34Y C 0.8559(3) 0.25967(17) 0.2439(2) 0.099(5) Uiso 0.691(8) 1 d PGDU B 2
H34Y H 0.8866 0.2496 0.2635 0.118 Uiso 0.691(8) 1 calc PR B 2
C35Y C 0.8708(2) 0.31686(16) 0.25036(17) 0.101(8) Uiso 0.691(8) 1 d PGDU B 2
C36Y C 0.82591(19) 0.33157(17) 0.22167(15) 0.063(6) Uiso 0.691(8) 1 d PGDU B 2
C41Y C 1.0082(2) 0.4605(2) 0.3289(2) 0.076(3) Uiso 0.691(8) 1 d PGDU B 2
H41Y H 1.0391 0.4506 0.3486 0.091 Uiso 0.691(8) 1 calc PR B 2
C42Y C 1.0226(2) 0.51760(19) 0.3355(2) 0.123(5) Uiso 0.691(8) 1 d PGDU B 2
H42Y H 1.0634 0.5468 0.3596 0.148 Uiso 0.691(8) 1 calc PR B 2
C43Y C 0.9775(3) 0.53201(16) 0.3067(3) 0.113(4) Uiso 0.691(8) 1 d PGDU B 2
H43Y H 0.9874 0.5711 0.3111 0.135 Uiso 0.691(8) 1 calc PR B 2
C44Y C 0.9179(2) 0.48929(17) 0.2714(2) 0.077(3) Uiso 0.691(8) 1 d PGDU B 2
H44Y H 0.8871 0.4991 0.2517 0.092 Uiso 0.691(8) 1 calc PR B 2
C45Y C 0.9035(2) 0.43215(16) 0.26484(17) 0.069(3) Uiso 0.691(8) 1 d PGDU B 2
C46Y C 0.94861(19) 0.41774(17) 0.29362(16) 0.070(3) Uiso 0.691(8) 1 d PGDU B 2
C51Y C 0.8424(5) 0.3894(4) 0.2286(4) 0.064(4) Uiso 0.691(8) 1 d PDU B 2
C52Y C 0.9328(5) 0.3594(4) 0.2868(4) 0.079(4) Uiso 0.691(8) 1 d PDU B 2
N161 N 1.0967(2) 0.2274(2) 0.3416(2) 0.0738(16) Uani 1 1 d . . .
C162 C 1.1077(3) 0.2594(3) 0.3134(3) 0.078(2) Uani 1 1 d . . .
C163 C 1.1480(4) 0.2598(3) 0.2953(3) 0.094(2) Uani 1 1 d . . .
H163 H 1.1542 0.2824 0.2750 0.112 Uiso 1 1 calc R . .
C164 C 1.1789(4) 0.2280(4) 0.3064(4) 0.100(3) Uani 1 1 d . . .
H164 H 1.2063 0.2278 0.2938 0.121 Uiso 1 1 calc R . .
C165 C 1.1698(4) 0.1964(3) 0.3361(3) 0.091(2) Uani 1 1 d . . .
H165 H 1.1925 0.1755 0.3462 0.110 Uiso 1 1 calc R . .
C166 C 1.1271(3) 0.1954(3) 0.3508(3) 0.084(2) Uani 1 1 d . . .
H166 H 1.1183 0.1706 0.3687 0.100 Uiso 1 1 calc R . .
N171 N 1.0109(3) 0.3261(3) 0.3040(3) 0.097(2) Uani 1 1 d . B .
N172 N 1.0409(3) 0.2941(2) 0.3231(2) 0.0831(18) Uani 1 1 d . . .
C173 C 1.0736(3) 0.2920(3) 0.3005(3) 0.075(2) Uani 1 1 d . . .
C174 C 1.0652(3) 0.3220(3) 0.2672(3) 0.095(2) Uani 1 1 d . . .
H174 H 1.0829 0.3269 0.2457 0.114 Uiso 1 1 calc R . .
C175 C 1.0264(5) 0.3432(3) 0.2715(4) 0.111(3) Uani 1 1 d . . .
H175 H 1.0131 0.3664 0.2537 0.134 Uiso 1 1 calc R . .
C176 C 0.9763(4) 0.3421(3) 0.3245(3) 0.102(3) Uani 1 1 d . . .
H17A H 1.0068 0.3753 0.3570 0.123 Uiso 1 1 calc R B 1
H17B H 0.9570 0.3101 0.3342 0.123 Uiso 1 1 calc R B 1
N211 N 0.6846(2) 0.3854(2) 0.08053(18) 0.0556(12) Uani 1 1 d . . .
C212 C 0.6679(3) 0.3272(3) 0.0692(2) 0.0632(17) Uani 1 1 d . . .
C213 C 0.6952(3) 0.3023(3) 0.0486(3) 0.0761(19) Uani 1 1 d . . .
H213 H 0.6864 0.2634 0.0437 0.091 Uiso 1 1 calc R . .
C214 C 0.7363(4) 0.3362(4) 0.0352(3) 0.091(2) Uani 1 1 d . . .
H214 H 0.7532 0.3193 0.0186 0.109 Uiso 1 1 calc R . .
C215 C 0.7516(3) 0.3908(4) 0.0453(3) 0.085(2) Uani 1 1 d . . .
H215 H 0.7806 0.4138 0.0373 0.103 Uiso 1 1 calc R . .
C216 C 0.7250(3) 0.4146(3) 0.0677(3) 0.0665(18) Uani 1 1 d . . .
H216 H 0.7364 0.4543 0.0744 0.080 Uiso 1 1 calc R . .
N221 N 0.5525(2) 0.28451(19) 0.10321(19) 0.0545(12) Uani 1 1 d . . .
N222 N 0.5921(2) 0.32371(19) 0.09524(17) 0.0495(11) Uani 1 1 d . . .
C223 C 0.6217(3) 0.2969(3) 0.0814(2) 0.0532(15) Uani 1 1 d . . .
C224 C 0.6005(3) 0.2421(3) 0.0817(3) 0.0679(18) Uani 1 1 d . . .
H224 H 0.6134 0.2143 0.0738 0.081 Uiso 1 1 calc R . .
C225 C 0.5572(3) 0.2362(3) 0.0958(3) 0.082(2) Uani 1 1 d . . .
H225 H 0.5339 0.2028 0.0997 0.099 Uiso 1 1 calc R . .
C226 C 0.5089(3) 0.2974(2) 0.1163(2) 0.0576(16) Uani 1 1 d . . .
H22A H 0.4877 0.3131 0.0916 0.069 Uiso 1 1 calc R . .
H22B H 0.5325 0.3272 0.1511 0.069 Uiso 1 1 calc R . .
C231 C 0.5281(4) 0.2690(3) 0.2091(3) 0.088(2) Uani 1 1 d . . .
H231 H 0.5606 0.3003 0.2106 0.105 Uiso 1 1 calc R . .
C232 C 0.5371(4) 0.2585(4) 0.2515(3) 0.114(3) Uani 1 1 d . . .
H232 H 0.5744 0.2832 0.2828 0.137 Uiso 1 1 calc R . .
C233 C 0.4912(6) 0.2105(5) 0.2509(4) 0.136(4) Uani 1 1 d . . .
H233 H 0.4997 0.2013 0.2811 0.163 Uiso 1 1 calc R . .
C234 C 0.4370(4) 0.1785(4) 0.2088(3) 0.096(2) Uani 1 1 d . . .
H234 H 0.4059 0.1488 0.2104 0.115 Uiso 1 1 calc R . .
C235 C 0.4230(3) 0.1870(3) 0.1596(3) 0.0605(16) Uani 1 1 d . . .
C236 C 0.4715(3) 0.2356(2) 0.1599(3) 0.0620(16) Uani 1 1 d . . .
C241 C 0.3086(3) 0.1217(3) 0.0194(3) 0.0672(17) Uani 1 1 d . . .
H241 H 0.2766 0.0899 0.0180 0.081 Uiso 1 1 calc R . .
C242 C 0.3038(4) 0.1302(4) -0.0245(3) 0.088(2) Uani 1 1 d . . .
H242 H 0.2679 0.1042 -0.0563 0.106 Uiso 1 1 calc R . .
C243 C 0.3476(4) 0.1735(3) -0.0248(3) 0.0700(18) Uani 1 1 d . . .
H243 H 0.3427 0.1776 -0.0566 0.084 Uiso 1 1 calc R . .
C244 C 0.4000(3) 0.2127(3) 0.0208(3) 0.0680(19) Uani 1 1 d . . .
H244 H 0.4309 0.2436 0.0201 0.082 Uiso 1 1 calc R . .
C245 C 0.4080(3) 0.2074(2) 0.0679(2) 0.0508(14) Uani 1 1 d . . .
C246 C 0.3611(3) 0.1601(2) 0.0672(2) 0.0508(14) Uani 1 1 d . . .
C251 C 0.4615(3) 0.2457(2) 0.1151(2) 0.0521(15) Uani 1 1 d . . .
C252 C 0.3689(3) 0.1528(2) 0.1150(2) 0.0504(14) Uani 1 1 d . . .
N261 N 0.1945(2) -0.10530(19) 0.0776(2) 0.0624(14) Uani 1 1 d . . .
C262 C 0.2406(3) -0.1002(3) 0.0661(2) 0.0590(16) Uani 1 1 d . . .
C263 C 0.2463(3) -0.1450(3) 0.0461(3) 0.0763(19) Uani 1 1 d . . .
H263 H 0.2804 -0.1396 0.0409 0.092 Uiso 1 1 calc R . .
C264 C 0.2000(4) -0.2018(3) 0.0325(3) 0.091(2) Uani 1 1 d . . .
H264 H 0.2015 -0.2346 0.0163 0.110 Uiso 1 1 calc R . .
C265 C 0.1541(4) -0.2072(3) 0.0435(3) 0.084(2) Uani 1 1 d . . .
H265 H 0.1236 -0.2443 0.0356 0.101 Uiso 1 1 calc R . .
C266 C 0.1513(3) -0.1587(3) 0.0662(3) 0.079(2) Uani 1 1 d . . .
H266 H 0.1189 -0.1631 0.0737 0.095 Uiso 1 1 calc R . .
N271 N 0.3159(2) 0.0495(2) 0.1006(2) 0.0609(13) Uani 1 1 d . . .
N272 N 0.2699(2) 0.00125(19) 0.09238(17) 0.0483(11) Uani 1 1 d . . .
C273 C 0.2843(3) -0.0400(3) 0.0790(2) 0.0677(18) Uani 1 1 d . . .
C274 C 0.3408(3) -0.0178(3) 0.0811(3) 0.0722(19) Uani 1 1 d . . .
H274 H 0.3614 -0.0385 0.0743 0.087 Uiso 1 1 calc R . .
C275 C 0.3603(3) 0.0378(3) 0.0944(3) 0.088(2) Uani 1 1 d . . .
H275 H 0.3979 0.0652 0.0989 0.106 Uiso 1 1 calc R . .
C276 C 0.3159(3) 0.1052(2) 0.1142(3) 0.0653(17) Uani 1 1 d . . .
H27A H 0.3194 0.1150 0.1486 0.078 Uiso 1 1 calc R . .
H27B H 0.2762 0.1024 0.0891 0.078 Uiso 1 1 calc R . .
N311 N 0.69778(19) 0.50580(13) 0.13155(17) 0.0712(15) Uani 1 1 d GU . .
C312 C 0.66827(17) 0.52795(16) 0.09687(16) 0.077(2) Uani 1 1 d GU . .
C313 C 0.6964(2) 0.58608(18) 0.1053(2) 0.102(3) Uani 1 1 d GU . .
H313 H 0.6762 0.6012 0.0816 0.122 Uiso 1 1 calc R . .
C314 C 0.7541(2) 0.62206(14) 0.1484(2) 0.138(4) Uani 1 1 d GU . .
H314 H 0.7733 0.6618 0.1542 0.165 Uiso 1 1 calc R . .
C315 C 0.78359(19) 0.59991(18) 0.1831(2) 0.132(4) Uani 1 1 d GU . .
H315 H 0.8230 0.6245 0.2126 0.158 Uiso 1 1 calc R . .
C316 C 0.7554(2) 0.54178(19) 0.17466(17) 0.095(2) Uani 1 1 d GU . .
H316 H 0.7756 0.5266 0.1984 0.114 Uiso 1 1 calc R . .
N321 N 0.5325(2) 0.4046(2) 0.00619(18) 0.0539(12) Uani 1 1 d . . .
N322 N 0.5862(2) 0.4313(2) 0.05012(19) 0.0553(12) Uani 1 1 d . . .
C323 C 0.6097(3) 0.4878(2) 0.0546(2) 0.0557(15) Uani 1 1 d . . .
C324 C 0.5726(4) 0.4944(3) 0.0119(3) 0.0693(18) Uani 1 1 d . . .
H324 H 0.5795 0.5288 0.0048 0.083 Uiso 1 1 calc R . .
C325 C 0.5231(4) 0.4413(3) -0.0189(3) 0.075(2) Uani 1 1 d . . .
H325 H 0.4888 0.4319 -0.0514 0.089 Uiso 1 1 calc R . .
C326 C 0.4935(3) 0.3428(2) -0.0126(2) 0.0560(15) Uani 1 1 d . . .
H32A H 0.4610 0.3356 -0.0029 0.067 Uiso 1 1 calc R . .
H32B H 0.5191 0.3248 0.0043 0.067 Uiso 1 1 calc R . .
C331 C 0.5680(3) 0.3387(3) -0.0595(3) 0.0705(18) Uani 1 1 d . . .
H331 H 0.5868 0.3581 -0.0235 0.085 Uiso 1 1 calc R . .
C332 C 0.6033(4) 0.3346(4) -0.0805(3) 0.094(2) Uani 1 1 d . . .
H332 H 0.6469 0.3510 -0.0593 0.113 Uiso 1 1 calc R . .
C333 C 0.5753(4) 0.3056(4) -0.1346(3) 0.084(2) Uani 1 1 d . . .
H333 H 0.6001 0.3016 -0.1491 0.100 Uiso 1 1 calc R . .
C334 C 0.5154(4) 0.2845(3) -0.1642(3) 0.0749(19) Uani 1 1 d . . .
H334 H 0.4979 0.2668 -0.2002 0.090 Uiso 1 1 calc R . .
C335 C 0.4753(3) 0.2869(3) -0.1449(2) 0.0624(17) Uani 1 1 d . . .
C336 C 0.5033(3) 0.3144(3) -0.0906(2) 0.0581(16) Uani 1 1 d . . .
C341 C 0.3060(3) 0.2452(3) -0.1878(3) 0.0727(19) Uani 1 1 d . . .
H341 H 0.2870 0.2290 -0.2241 0.087 Uiso 1 1 calc R . .
C342 C 0.2713(3) 0.2471(3) -0.1673(3) 0.0715(18) Uani 1 1 d . . .
H342 H 0.2279 0.2308 -0.1895 0.086 Uiso 1 1 calc R . .
C343 C 0.2949(3) 0.2720(3) -0.1145(3) 0.0763(19) Uani 1 1 d . . .
H343 H 0.2685 0.2728 -0.1009 0.092 Uiso 1 1 calc R . .
C344 C 0.3592(3) 0.2957(3) -0.0824(2) 0.0649(17) Uani 1 1 d . . .
H344 H 0.3762 0.3139 -0.0466 0.078 Uiso 1 1 calc R . .
C345 C 0.4010(3) 0.2935(3) -0.1016(2) 0.0598(16) Uani 1 1 d . . .
C346 C 0.3733(3) 0.2673(3) -0.1562(2) 0.0565(15) Uani 1 1 d . . .
C351 C 0.4635(3) 0.3154(3) -0.0699(2) 0.0596(16) Uani 1 1 d . . .
C352 C 0.4123(3) 0.2656(3) -0.1768(2) 0.0610(17) Uani 1 1 d . . .
N361 N 0.3633(3) 0.0877(2) -0.3754(2) 0.0748(16) Uani 1 1 d . . .
C362 C 0.3601(3) 0.0657(3) -0.3382(3) 0.0722(19) Uani 1 1 d . . .
C363 C 0.3536(4) 0.0099(3) -0.3425(3) 0.093(2) Uani 1 1 d . . .
H363 H 0.3528 -0.0049 -0.3163 0.112 Uiso 1 1 calc R . .
C364 C 0.3483(5) -0.0229(4) -0.3867(4) 0.131(4) Uani 1 1 d . . .
H364 H 0.3416 -0.0614 -0.3918 0.158 Uiso 1 1 calc R . .
C365 C 0.3529(5) 0.0003(4) -0.4221(3) 0.118(3) Uani 1 1 d U . .
H365 H 0.3520 -0.0214 -0.4508 0.142 Uiso 1 1 calc R . .
C366 C 0.3588(4) 0.0557(4) -0.4173(3) 0.109(2) Uani 1 1 d U . .
H366 H 0.3597 0.0705 -0.4435 0.131 Uiso 1 1 calc R . .
N371 N 0.3762(3) 0.1809(2) -0.24970(19) 0.0646(14) Uani 1 1 d . . .
N372 N 0.3750(2) 0.1564(2) -0.29284(19) 0.0598(13) Uani 1 1 d . . .
C373 C 0.3646(3) 0.1029(3) -0.2956(2) 0.0645(17) Uani 1 1 d . . .
C374 C 0.3596(4) 0.0923(3) -0.2529(3) 0.079(2) Uani 1 1 d . . .
H374 H 0.3546 0.0586 -0.2448 0.095 Uiso 1 1 calc R . .
C375 C 0.3635(3) 0.1416(3) -0.2260(3) 0.078(2) Uani 1 1 d . . .
H375 H 0.3584 0.1477 -0.1967 0.094 Uiso 1 1 calc R . .
C376 C 0.3850(3) 0.2396(3) -0.2345(2) 0.0641(17) Uani 1 1 d . . .
H37A H 0.3448 0.2400 -0.2525 0.077 Uiso 1 1 calc R . .
H37B H 0.4131 0.2631 -0.2449 0.077 Uiso 1 1 calc R . .
N411 N 0.9599(3) 0.2351(3) 0.3786(2) 0.0744(16) Uani 1 1 d . . .
C412 C 0.9036(4) 0.1974(4) 0.3419(3) 0.089(2) Uani 1 1 d . . .
C413 C 0.8519(4) 0.1958(4) 0.3451(4) 0.105(3) Uani 1 1 d . . .
H413 H 0.8113 0.1694 0.3180 0.126 Uiso 1 1 calc R . .
C414 C 0.8604(5) 0.2320(5) 0.3870(4) 0.130(4) Uani 1 1 d . . .
H414 H 0.8261 0.2307 0.3907 0.156 Uiso 1 1 calc R . .
C415 C 0.9210(6) 0.2717(5) 0.4252(4) 0.135(4) Uani 1 1 d . . .
H415 H 0.9288 0.2986 0.4549 0.162 Uiso 1 1 calc R . .
C416 C 0.9686(4) 0.2705(4) 0.4183(4) 0.106(3) Uani 1 1 d . . .
H416 H 1.0098 0.2971 0.4441 0.127 Uiso 1 1 calc R . .
N412 N 0.9288(2) 0.1230(2) 0.2526(2) 0.0606(13) Uani 1 1 d . . .
N413 N 0.9467(2) 0.1646(2) 0.2942(2) 0.0614(13) Uani 1 1 d . . .
C423 C 0.8971(4) 0.1574(3) 0.2970(3) 0.076(2) Uani 1 1 d . . .
C424 C 0.8437(3) 0.1089(3) 0.2561(3) 0.084(2) Uani 1 1 d . . .
H424 H 0.8024 0.0938 0.2499 0.101 Uiso 1 1 calc R . .
C425 C 0.8668(3) 0.0888(3) 0.2271(3) 0.078(2) Uani 1 1 d . . .
H425 H 0.8436 0.0572 0.1956 0.094 Uiso 1 1 calc R . .
C426 C 0.9726(3) 0.1158(3) 0.2353(2) 0.0682(18) Uani 1 1 d . . .
H42A H 1.0066 0.1540 0.2455 0.082 Uiso 1 1 calc R . .
H42B H 0.9909 0.0932 0.2527 0.082 Uiso 1 1 calc R . .
C431 C 0.9474(3) 0.1780(3) 0.1670(3) 0.080(2) Uani 1 1 d . . .
H431 H 0.9651 0.1960 0.2030 0.096 Uiso 1 1 calc R . .
C432 C 0.9391(4) 0.2090(3) 0.1371(3) 0.092(3) Uani 1 1 d . . .
H432 H 0.9504 0.2483 0.1517 0.110 Uiso 1 1 calc R . .
C433 C 0.9139(4) 0.1835(3) 0.0844(3) 0.096(3) Uani 1 1 d . . .
H433 H 0.9086 0.2062 0.0635 0.115 Uiso 1 1 calc R . .
C434 C 0.8957(3) 0.1251(3) 0.0608(3) 0.076(2) Uani 1 1 d . . .
H434 H 0.8798 0.1086 0.0249 0.091 Uiso 1 1 calc R . .
C435 C 0.9023(3) 0.0921(3) 0.0931(2) 0.0566(16) Uani 1 1 d . . .
C436 C 0.9308(3) 0.1186(3) 0.1470(3) 0.0633(17) Uani 1 1 d . . .
C441 C 0.8759(3) -0.0592(3) 0.0843(3) 0.0688(18) Uani 1 1 d . . .
H441 H 0.8559 -0.0787 0.0483 0.083 Uiso 1 1 calc R . .
C442 C 0.8869(3) -0.0887(3) 0.1162(3) 0.077(2) Uani 1 1 d . . .
H442 H 0.8762 -0.1279 0.1020 0.092 Uiso 1 1 calc R . .
C443 C 0.9128(3) -0.0640(3) 0.1683(3) 0.076(2) Uani 1 1 d . . .
H443 H 0.9192 -0.0862 0.1896 0.091 Uiso 1 1 calc R . .
C444 C 0.9294(3) -0.0078(3) 0.1895(3) 0.083(2) Uani 1 1 d . . .
H444 H 0.9460 0.0087 0.2256 0.099 Uiso 1 1 calc R . .
C445 C 0.9223(3) 0.0271(3) 0.1584(3) 0.0654(17) Uani 1 1 d . . .
C446 C 0.8935(2) -0.0002(2) 0.1031(2) 0.0530(15) Uani 1 1 d . . .
C451 C 0.9417(3) 0.0873(3) 0.1800(2) 0.0624(17) Uani 1 1 d . . .
C452 C 0.8839(2) 0.0321(3) 0.0713(2) 0.0604(16) Uani 1 1 d . . .
N511 N 1.1064(3) 0.2886(3) 0.4403(2) 0.0890(19) Uani 1 1 d . . .
C512 C 1.1193(3) 0.2638(4) 0.4758(3) 0.083(2) Uani 1 1 d . . .
C513 C 1.1693(4) 0.2952(4) 0.5252(4) 0.124(3) Uani 1 1 d . . .
H513 H 1.1804 0.2771 0.5494 0.149 Uiso 1 1 calc R . .
C514 C 1.2033(5) 0.3551(5) 0.5388(4) 0.140(4) Uani 1 1 d . . .
H514 H 1.2376 0.3778 0.5724 0.168 Uiso 1 1 calc R . .
C515 C 1.1858(5) 0.3802(4) 0.5025(4) 0.142(4) Uani 1 1 d . . .
H515 H 1.2070 0.4203 0.5109 0.171 Uiso 1 1 calc R . .
C516 C 1.1352(4) 0.3439(4) 0.4524(4) 0.116(3) Uani 1 1 d . . .
H516 H 1.1221 0.3603 0.4271 0.139 Uiso 1 1 calc R . .
N521 N 1.0189(2) 0.1174(2) 0.4039(2) 0.0731(16) Uani 1 1 d . . .
N522 N 1.0428(2) 0.1736(2) 0.4083(2) 0.0717(15) Uani 1 1 d . . .
C523 C 1.0872(3) 0.2030(3) 0.4578(3) 0.079(2) Uani 1 1 d . . .
C524 C 1.0893(4) 0.1668(4) 0.4863(3) 0.112(3) Uani 1 1 d . . .
H524 H 1.1158 0.1768 0.5221 0.134 Uiso 1 1 calc R . .
C525 C 1.0427(4) 0.1113(4) 0.4495(3) 0.098(3) Uani 1 1 d . . .
H525 H 1.0308 0.0766 0.4561 0.118 Uiso 1 1 calc R . .
C526 C 0.9700(3) 0.0740(3) 0.3541(3) 0.0733(19) Uani 1 1 d . . .
H52A H 0.9888 0.0598 0.3360 0.088 Uiso 1 1 calc R . .
H52B H 0.9472 0.0919 0.3334 0.088 Uiso 1 1 calc R . .
C531 C 0.8961(4) 0.0901(3) 0.3968(3) 0.085(2) Uani 1 1 d . . .
H531 H 0.9263 0.1217 0.3963 0.102 Uiso 1 1 calc R . .
C532 C 0.8602(4) 0.0988(4) 0.4171(3) 0.096(2) Uani 1 1 d . . .
H532 H 0.8683 0.1371 0.4320 0.116 Uiso 1 1 calc R . .
C533 C 0.8120(5) 0.0536(4) 0.4168(3) 0.105(3) Uani 1 1 d . . .
H533 H 0.7869 0.0608 0.4297 0.126 Uiso 1 1 calc R . .
C534 C 0.8028(4) -0.0031(3) 0.3964(3) 0.086(2) Uani 1 1 d . . .
H534 H 0.7714 -0.0342 0.3961 0.103 Uiso 1 1 calc R . .
C535 C 0.8390(3) -0.0142(3) 0.3765(2) 0.0685(18) Uani 1 1 d . . .
C536 C 0.8879(3) 0.0341(3) 0.3771(2) 0.0717(19) Uani 1 1 d . . .
C541 C 0.8611(3) -0.1364(3) 0.3182(2) 0.0699(18) Uani 1 1 d . . .
H541 H 0.8308 -0.1679 0.3187 0.084 Uiso 1 1 calc R . .
C542 C 0.8967(4) -0.1463(3) 0.2989(3) 0.0756(19) Uani 1 1 d . . .
H542 H 0.8897 -0.1844 0.2854 0.091 Uiso 1 1 calc R . .
C543 C 0.9433(3) -0.1011(3) 0.2985(3) 0.082(2) Uani 1 1 d . . .
H543 H 0.9675 -0.1080 0.2846 0.098 Uiso 1 1 calc R . .
C544 C 0.9527(3) -0.0450(3) 0.3195(2) 0.0696(18) Uani 1 1 d . . .
H544 H 0.9856 -0.0140 0.3211 0.083 Uiso 1 1 calc R . .
C545 C 0.9164(3) -0.0326(3) 0.3383(2) 0.0610(17) Uani 1 1 d . . .
C546 C 0.8680(3) -0.0805(3) 0.3376(2) 0.0655(18) Uani 1 1 d . . .
C551 C 0.9244(3) 0.0235(3) 0.3571(2) 0.0598(16) Uani 1 1 d . . .
N611 N 0.3554(2) 0.1707(2) -0.43701(13) 0.0864(18) Uani 1 1 d G . .
C612 C 0.2937(2) 0.1498(2) -0.47387(18) 0.084(2) Uani 1 1 d G . .
C613 C 0.2780(3) 0.1487(3) -0.52366(15) 0.108(3) Uani 1 1 d G . .
H613 H 0.2359 0.1344 -0.5489 0.130 Uiso 1 1 calc R . .
C614 C 0.3240(4) 0.1685(3) -0.53658(17) 0.130(4) Uani 1 1 d G . .
H614 H 0.3132 0.1677 -0.5706 0.156 Uiso 1 1 calc R . .
C615 C 0.3856(3) 0.1893(3) -0.4997(2) 0.145(4) Uani 1 1 d G . .
H615 H 0.4171 0.2029 -0.5085 0.173 Uiso 1 1 calc R . .
C616 C 0.4013(2) 0.1905(2) -0.4499(2) 0.107(3) Uani 1 1 d G . .
H616 H 0.4435 0.2047 -0.4247 0.128 Uiso 1 1 calc R . .
N621 N 0.2181(3) 0.1185(2) -0.4019(2) 0.0689(15) Uani 1 1 d . . .
N622 N 0.2705(3) 0.1385(3) -0.40613(19) 0.0784(17) Uani 1 1 d . . .
C623 C 0.2499(4) 0.1330(3) -0.4556(3) 0.076(2) Uani 1 1 d . . .
C624 C 0.1855(4) 0.1060(4) -0.4838(3) 0.102(3) Uani 1 1 d . . .
H624 H 0.1600 0.0961 -0.5196 0.122 Uiso 1 1 calc R . .
C625 C 0.1665(4) 0.0967(4) -0.4480(3) 0.092(2) Uani 1 1 d . . .
H625 H 0.1251 0.0785 -0.4548 0.111 Uiso 1 1 calc R . .
C626 C 0.2242(3) 0.1190(3) -0.3525(2) 0.0626(16) Uani 1 1 d . . .
H62A H 0.2277 0.1557 -0.3343 0.075 Uiso 1 1 calc R . .
H62B H 0.2629 0.1170 -0.3317 0.075 Uiso 1 1 calc R . .
C631 C 0.1700(3) 0.0695(3) -0.3562(2) 0.0716(19) Uani 1 1 d . . .
N711 N 0.3916(3) 0.2603(3) -0.3382(2) 0.0722(16) Uani 1 1 d . . .
C712 C 0.4522(4) 0.2998(4) -0.3097(3) 0.080(2) Uani 1 1 d . . .
C713 C 0.4709(4) 0.3574(4) -0.2941(3) 0.089(2) Uani 1 1 d . . .
H713 H 0.5135 0.3841 -0.2745 0.106 Uiso 1 1 calc R . .
C714 C 0.4259(5) 0.3754(4) -0.3076(4) 0.104(3) Uani 1 1 d . . .
H714 H 0.4377 0.4153 -0.2973 0.124 Uiso 1 1 calc R . .
C715 C 0.3655(5) 0.3377(4) -0.3351(3) 0.096(2) Uani 1 1 d . . .
H715 H 0.3348 0.3507 -0.3438 0.115 Uiso 1 1 calc R . .
C716 C 0.3487(4) 0.2795(3) -0.3506(3) 0.077(2) Uani 1 1 d . . .
H716 H 0.3061 0.2527 -0.3704 0.093 Uiso 1 1 calc R . .
N721 N 0.5276(3) 0.2111(3) -0.3008(2) 0.0831(18) Uani 1 1 d . . .
N722 N 0.4746(3) 0.2211(3) -0.3214(2) 0.0746(16) Uani 1 1 d . . .
C723 C 0.4969(4) 0.2764(4) -0.2987(3) 0.079(2) Uani 1 1 d . . .
C724 C 0.5605(4) 0.3014(3) -0.2647(3) 0.083(2) Uani 1 1 d . . .
H724 H 0.5865 0.3409 -0.2443 0.099 Uiso 1 1 calc R . .
C725 C 0.5777(4) 0.2626(4) -0.2659(3) 0.091(2) Uani 1 1 d . . .
H725 H 0.6186 0.2681 -0.2458 0.109 Uiso 1 1 calc R . .
C726 C 0.5219(4) 0.1552(4) -0.3212(3) 0.087(2) Uani 1 1 d . . .
H72A H 0.5202 0.1498 -0.3549 0.105 Uiso 1 1 calc R . .
H72B H 0.4830 0.1253 -0.3266 0.105 Uiso 1 1 calc R . .
N811 N 0.2237(2) 0.0561(2) 0.1600(2) 0.0594(13) Uani 1 1 d . . .
C812 C 0.2716(3) 0.0777(3) 0.2076(3) 0.0624(16) Uani 1 1 d . . .
C813 C 0.2946(4) 0.1334(4) 0.2396(3) 0.098(2) Uani 1 1 d . . .
H813 H 0.3290 0.1484 0.2733 0.117 Uiso 1 1 calc R . .
C814 C 0.2669(4) 0.1665(3) 0.2218(3) 0.088(2) Uani 1 1 d . . .
H814 H 0.2817 0.2047 0.2430 0.105 Uiso 1 1 calc R . .
C815 C 0.2158(4) 0.1426(3) 0.1713(3) 0.078(2) Uani 1 1 d . . .
H815 H 0.1960 0.1643 0.1573 0.094 Uiso 1 1 calc R . .
C816 C 0.1966(3) 0.0881(3) 0.1439(3) 0.0650(17) Uani 1 1 d . . .
H816 H 0.1610 0.0712 0.1106 0.078 Uiso 1 1 calc R . .
N821 N 0.3059(3) -0.0380(3) 0.2172(2) 0.0719(15) Uani 1 1 d . D .
N822 N 0.2700(2) -0.0159(2) 0.1920(2) 0.0644(14) Uani 1 1 d . . .
C823 C 0.2991(3) 0.0400(3) 0.2241(3) 0.0738(19) Uani 1 1 d . . .
C824 C 0.3511(4) 0.0504(4) 0.2685(3) 0.114(3) Uani 1 1 d . . .
H824 H 0.3789 0.0853 0.2971 0.137 Uiso 1 1 calc R . .
C825 C 0.3533(4) 0.0020(4) 0.2626(3) 0.122(3) Uani 1 1 d . . .
H825 H 0.3843 -0.0044 0.2870 0.147 Uiso 1 1 calc R . .
C826 C 0.2875(3) -0.1002(3) 0.1937(3) 0.0698(18) Uani 1 1 d . . .
H82A H 0.2829 -0.1079 0.1589 0.084 Uiso 1 1 calc R C 1
H82B H 0.2469 -0.1238 0.1900 0.084 Uiso 1 1 calc R C 1
C31V C 0.2772(3) -0.1500(3) 0.2697(3) 0.063(3) Uiso 0.627(14) 1 d PGDU D 1
H31V H 0.2472 -0.1390 0.2504 0.076 Uiso 0.627(14) 1 calc PR D 1
C32V C 0.2707(3) -0.1748(4) 0.3051(3) 0.081(4) Uiso 0.627(14) 1 d PGDU D 1
H32V H 0.2362 -0.1808 0.3100 0.097 Uiso 0.627(14) 1 calc PR D 1
C33V C 0.3146(4) -0.1908(4) 0.3332(3) 0.082(4) Uiso 0.627(14) 1 d PGDU D 1
H33V H 0.3101 -0.2078 0.3574 0.098 Uiso 0.627(14) 1 calc PR D 1
C34V C 0.3650(3) -0.1820(3) 0.3259(3) 0.065(3) Uiso 0.627(14) 1 d PGDU D 1
H34V H 0.3949 -0.1930 0.3452 0.078 Uiso 0.627(14) 1 calc PR D 1
C35V C 0.3714(3) -0.1572(2) 0.2905(2) 0.055(3) Uiso 0.627(14) 1 d PGDU D 1
C36V C 0.3276(3) -0.1412(2) 0.2624(2) 0.048(3) Uiso 0.627(14) 1 d PGDU D 1
C41V C 0.4808(4) -0.1148(4) 0.2407(3) 0.075(4) Uiso 0.627(14) 1 d PGDU D 1
H41V H 0.5108 -0.1259 0.2596 0.090 Uiso 0.627(14) 1 calc PR D 1
C42V C 0.4869(3) -0.0898(4) 0.2053(3) 0.081(4) Uiso 0.627(14) 1 d PGDU D 1
H42V H 0.5211 -0.0838 0.2000 0.097 Uiso 0.627(14) 1 calc PR D 1
C43V C 0.4430(4) -0.0735(4) 0.1776(3) 0.076(3) Uiso 0.627(14) 1 d PGDU D 1
H43V H 0.4472 -0.0564 0.1534 0.092 Uiso 0.627(14) 1 calc PR D 1
C44V C 0.3929(3) -0.0823(3) 0.1854(3) 0.078(4) Uiso 0.627(14) 1 d PGDU D 1
H44V H 0.3629 -0.0712 0.1665 0.094 Uiso 0.627(14) 1 calc PR D 1
C45V C 0.3868(3) -0.1073(3) 0.2208(3) 0.046(4) Uiso 0.627(14) 1 d PGDU D 1
C46V C 0.4307(4) -0.1235(3) 0.2484(3) 0.053(4) Uiso 0.627(14) 1 d PGDU D 1
C51V C 0.3342(5) -0.1172(4) 0.2257(4) 0.047(4) Uiso 0.627(14) 1 d PDU D 1
C52V C 0.4237(6) -0.1492(5) 0.2844(4) 0.064(6) Uiso 0.627(14) 1 d PDU . 1
C31W C 0.2985(9) -0.1228(8) 0.2876(7) 0.118(9) Uiso 0.373(14) 1 d PGDU D 2
H31W H 0.2691 -0.1116 0.2678 0.142 Uiso 0.373(14) 1 calc PR D 2
C32W C 0.2971(8) -0.1374(9) 0.3290(8) 0.110(8) Uiso 0.373(14) 1 d PGDU D 2
H32W H 0.2667 -0.1362 0.3376 0.132 Uiso 0.373(14) 1 calc PR D 2
C33W C 0.3402(10) -0.1538(9) 0.3580(7) 0.147(11) Uiso 0.373(14) 1 d PGDU D 2
H33W H 0.3392 -0.1638 0.3864 0.176 Uiso 0.373(14) 1 calc PR D 2
C34W C 0.3847(8) -0.1555(8) 0.3455(8) 0.130(9) Uiso 0.373(14) 1 d PGDU D 2
H34W H 0.4141 -0.1667 0.3654 0.156 Uiso 0.373(14) 1 calc PR D 2
C35W C 0.3861(7) -0.1409(6) 0.3041(8) 0.117(9) Uiso 0.373(14) 1 d PGDU D 2
C36W C 0.3430(9) -0.1246(6) 0.2751(6) 0.131(10) Uiso 0.373(14) 1 d PGDU D 2
C41W C 0.4757(8) -0.1279(6) 0.2323(6) 0.092(9) Uiso 0.373(14) 1 d PGDU D 2
H41W H 0.5050 -0.1391 0.2523 0.110 Uiso 0.373(14) 1 calc PR D 2
C42W C 0.4776(6) -0.1132(7) 0.1911(6) 0.072(6) Uiso 0.373(14) 1 d PGDU D 2
H42W H 0.5082 -0.1143 0.1828 0.086 Uiso 0.373(14) 1 calc PR D 2
C43W C 0.4347(6) -0.0968(7) 0.1618(5) 0.076(6) Uiso 0.373(14) 1 d PGDU D 2
H43W H 0.4360 -0.0867 0.1336 0.091 Uiso 0.373(14) 1 calc PR D 2
C44W C 0.3899(6) -0.0951(6) 0.1739(7) 0.072(6) Uiso 0.373(14) 1 d PGDU D 2
H44W H 0.3606 -0.0839 0.1540 0.086 Uiso 0.373(14) 1 calc PR D 2
C45W C 0.3880(7) -0.1099(6) 0.2152(7) 0.105(13) Uiso 0.373(14) 1 d PGDU D 2
C46W C 0.4309(9) -0.1262(5) 0.2444(5) 0.133(16) Uiso 0.373(14) 1 d PGDU D 2
C51W C 0.3456(12) -0.1104(8) 0.2325(9) 0.129(16) Uiso 0.373(14) 1 d PDU D 2
C52W C 0.4287(11) -0.1399(8) 0.2869(8) 0.087(14) Uiso 0.373(14) 1 d PDU . 2
N911 N 0.1225(2) -0.0686(2) 0.1285(2) 0.0633(14) Uani 1 1 d . . .
C912 C 0.0685(3) -0.0729(3) 0.0957(3) 0.0686(18) Uani 1 1 d . . .
C913 C 0.0170(4) -0.0936(3) 0.1016(4) 0.105(3) Uani 1 1 d . . .
H913 H -0.0198 -0.0930 0.0788 0.126 Uiso 1 1 calc R . .
C914 C 0.0185(5) -0.1139(5) 0.1382(5) 0.135(4) Uani 1 1 d . . .
H914 H -0.0181 -0.1337 0.1394 0.162 Uiso 1 1 calc R . .
C915 C 0.0798(5) -0.1046(5) 0.1779(5) 0.146(4) Uani 1 1 d . . .
H915 H 0.0857 -0.1126 0.2085 0.176 Uiso 1 1 calc R . .
C916 C 0.1256(4) -0.0845(4) 0.1682(4) 0.105(3) Uani 1 1 d . . .
H916 H 0.1643 -0.0812 0.1919 0.126 Uiso 1 1 calc R . .
N921 N 0.1007(2) -0.02704(19) 0.00378(19) 0.0557(13) Uani 1 1 d . . .
N922 N 0.1183(2) -0.0365(2) 0.0475(2) 0.0589(13) Uani 1 1 d . . .
C923 C 0.0647(3) -0.0565(3) 0.0520(3) 0.0713(19) Uani 1 1 d . . .
C924 C 0.0171(3) -0.0592(3) 0.0094(3) 0.0728(19) Uani 1 1 d . . .
H924 H -0.0245 -0.0714 0.0020 0.087 Uiso 1 1 calc R . .
C925 C 0.0406(3) -0.0413(3) -0.0202(3) 0.078(2) Uani 1 1 d . . .
H925 H 0.0180 -0.0393 -0.0528 0.093 Uiso 1 1 calc R . .
C926 C 0.1445(3) -0.0066(3) -0.0146(2) 0.0610(16) Uani 1 1 d . . .
H92A H 0.1790 -0.0159 0.0021 0.073 Uiso 1 1 calc R . .
H92B H 0.1620 0.0356 -0.0043 0.073 Uiso 1 1 calc R . .
F11 F 0.13792(17) 0.16531(15) -0.00116(15) 0.0834(9) Uani 1 1 d DU . .
F12 F 0.1771(2) 0.20396(19) 0.08367(17) 0.1090(12) Uani 1 1 d DU . .
F13 F 0.12618(18) 0.10802(18) 0.0445(2) 0.1179(14) Uani 1 1 d DU . .
F14 F 0.21844(17) 0.15597(17) 0.05340(16) 0.0903(10) Uani 1 1 d DU . .
B11 B 0.16463(18) 0.15859(17) 0.04506(16) 0.0764(11) Uani 1 1 d DU . .
F21 F 0.8316(3) 0.7288(3) 0.3233(3) 0.1716(18) Uani 1 1 d DU . .
F22 F 0.7696(2) 0.6817(2) 0.35054(19) 0.1204(14) Uani 1 1 d DU . .
F23 F 0.7470(2) 0.73953(19) 0.30669(18) 0.1165(13) Uani 1 1 d DU . .
F24 F 0.8235(3) 0.7759(2) 0.3862(2) 0.1368(16) Uani 1 1 d DU . .
B21 B 0.7921(7) 0.7303(5) 0.3426(5) 0.1181(15) Uani 1 1 d DU . .
F31 F 0.39873(18) 0.33594(16) 0.05350(15) 0.0868(10) Uani 1 1 d DU . .
F32 F 0.33513(16) 0.36321(16) -0.00024(14) 0.0755(9) Uani 1 1 d DU . .
F33 F 0.3785(2) 0.40561(19) 0.08561(16) 0.1034(11) Uani 1 1 d DU . .
F34 F 0.43781(18) 0.42177(19) 0.04830(17) 0.1058(12) Uani 1 1 d DU . .
B31 B 0.3876(4) 0.3837(4) 0.0479(3) 0.0696(10) Uani 1 1 d DU . .
F41 F 0.0980(3) -0.0088(3) 0.3384(3) 0.180(2) Uani 1 1 d DU . .
F42 F 0.1685(2) 0.0783(2) 0.35229(18) 0.1177(13) Uani 1 1 d DU . .
F43 F 0.06845(19) 0.0576(2) 0.30933(16) 0.1060(12) Uani 1 1 d DU . .
F44 F 0.1102(2) 0.0640(3) 0.38849(19) 0.1328(14) Uani 1 1 d DU . .
B41 B 0.1125(5) 0.0484(5) 0.3456(5) 0.1057(14) Uani 1 1 d DU . .
F51 F 0.5535(5) 0.1063(5) -0.0045(5) 0.162(3) Uani 0.50 1 d PDU . .
F52 F 0.6502(6) 0.1543(5) 0.0429(5) 0.162(3) Uani 0.50 1 d PDU . .
F53 F 0.6197(5) 0.0650(5) 0.0147(5) 0.151(3) Uani 0.50 1 d PDU . .
F54 F 0.6105(5) 0.1048(5) -0.0387(6) 0.150(3) Uani 0.50 1 d PDU . .
B51 B 0.6090(15) 0.1089(13) 0.0049(15) 0.144(3) Uani 0.50 1 d PDU . .
O1S O 0.4501(3) 0.5254(3) 0.1872(3) 0.058(2) Uiso 0.50 1 d PDU . .
O2S O 0.3981(5) 0.5710(4) 0.1736(4) 0.091(3) Uiso 0.50 1 d PDU . .
N1S N 0.4221(4) 0.5443(4) 0.1581(3) 0.056(2) Uiso 0.50 1 d PDU . .
C1S C 0.4228(5) 0.5441(4) 0.1124(3) 0.045(3) Uiso 0.50 1 d PDU . .
H1S1 H 0.4622 0.5745 0.1202 0.067 Uiso 0.50 1 calc PR . .
H1S2 H 0.3888 0.5507 0.0902 0.067 Uiso 0.50 1 calc PR . .
H1S3 H 0.4179 0.5069 0.0947 0.067 Uiso 0.50 1 calc PR . .
O3S O 0.1618(4) 0.2361(3) 0.1902(3) 0.064(2) Uiso 0.50 1 d PD . .
O4S O 0.1033(5) 0.2753(4) 0.1740(4) 0.098(3) Uiso 0.50 1 d PD . .
N2S N 0.1142(5) 0.2342(4) 0.1607(4) 0.071(3) Uiso 0.50 1 d PD . .
C2S C 0.0682(5) 0.1866(4) 0.1159(4) 0.051(3) Uiso 0.50 1 d PD . .
H2S1 H 0.0870 0.1740 0.0974 0.077 Uiso 0.50 1 calc PR . .
H2S2 H 0.0379 0.1973 0.0939 0.077 Uiso 0.50 1 calc PR . .
H2S3 H 0.0474 0.1554 0.1252 0.077 Uiso 0.50 1 calc PR . .
O5S O 0.3894(8) 0.2811(7) 0.4157(6) 0.207(7) Uiso 0.50 1 d PD . .
O6S O 0.3070(4) 0.2037(4) 0.3548(3) 0.084(3) Uiso 0.50 1 d PD . .
N3S N 0.3502(7) 0.2508(6) 0.3716(5) 0.111(4) Uiso 0.50 1 d PD . .
C3S C 0.3430(7) 0.2798(6) 0.3358(5) 0.093(5) Uiso 0.50 1 d PD . .
H3S1 H 0.3564 0.2673 0.3122 0.140 Uiso 0.50 1 calc PR . .
H3S2 H 0.3681 0.3213 0.3545 0.140 Uiso 0.50 1 calc PR . .
H3S3 H 0.2994 0.2710 0.3161 0.140 Uiso 0.50 1 calc PR . .
O7S O 0.0578(3) 0.0490(2) 0.1381(2) 0.1065(17) Uiso 1 1 d D . .
O8S O 0.0749(3) 0.1174(2) 0.1984(2) 0.1122(17) Uiso 1 1 d D . .
N4S N 0.0791(3) 0.0755(3) 0.1821(2) 0.0788(16) Uiso 1 1 d D . .
C4S C 0.1133(4) 0.0558(4) 0.2196(3) 0.115(3) Uiso 1 1 d D . .
H4S1 H 0.1448 0.0884 0.2516 0.173 Uiso 1 1 calc R . .
H4S2 H 0.1334 0.0379 0.2062 0.173 Uiso 1 1 calc R . .
H4S3 H 0.0849 0.0276 0.2264 0.173 Uiso 1 1 calc R . .
O9S O 0.2372(7) -0.0340(6) 0.3123(6) 0.164(5) Uiso 0.50 1 d PD . .
O10S O 0.2890(7) 0.0580(6) 0.3544(6) 0.175(6) Uiso 0.50 1 d PD . .
N5S N 0.2492(8) 0.0139(7) 0.3133(6) 0.141(6) Uiso 0.50 1 d PD . .
C5S C 0.2116(6) 0.0216(6) 0.2729(5) 0.082(4) Uiso 0.50 1 d PD . .
H5S1 H 0.2137 0.0055 0.2426 0.123 Uiso 0.50 1 calc PR . .
H5S2 H 0.2245 0.0627 0.2803 0.123 Uiso 0.50 1 calc PR . .
H5S3 H 0.1691 0.0024 0.2662 0.123 Uiso 0.50 1 calc PR . .
O11S O 0.4227(2) 0.3788(2) 0.8019(2) 0.0983(15) Uiso 1 1 d D . .
O12S O 0.4134(3) 0.4201(2) 0.8627(2) 0.1024(16) Uiso 1 1 d D . .
N6S N 0.3972(3) 0.3980(2) 0.8172(2) 0.0759(15) Uiso 1 1 d D . .
C6S C 0.3387(3) 0.3944(3) 0.7797(3) 0.098(2) Uiso 1 1 d D . .
H6S1 H 0.3444 0.4329 0.7801 0.147 Uiso 1 1 calc R . .
H6S2 H 0.3067 0.3775 0.7886 0.147 Uiso 1 1 calc R . .
H6S3 H 0.3260 0.3704 0.7452 0.147 Uiso 1 1 calc R . .
O13S O 0.1825(3) 0.2572(2) 0.9400(2) 0.1193(19) Uiso 1 1 d D . .
O14S O 0.2279(2) 0.29481(19) 1.02159(18) 0.0797(13) Uiso 1 1 d D . .
N7S N 0.2194(3) 0.2645(2) 0.9832(2) 0.0781(16) Uiso 1 1 d D . .
C7S C 0.2541(3) 0.2320(3) 0.9857(3) 0.0734(18) Uiso 1 1 d D . .
H7S1 H 0.2397 0.2078 0.9508 0.110 Uiso 1 1 calc R . .
H7S2 H 0.2478 0.2079 1.0059 0.110 Uiso 1 1 calc R . .
H7S3 H 0.2982 0.2585 1.0020 0.110 Uiso 1 1 calc R . .
O15S O 0.0627(4) 0.1856(4) 0.8155(4) 0.088(3) Uiso 0.50 1 d PD . .
O16S O 0.1363(5) 0.2483(4) 0.8204(4) 0.099(3) Uiso 0.50 1 d PD . .
N8S N 0.0944(3) 0.2342(3) 0.8282(3) 0.0256(16) Uiso 0.50 1 d PD . .
C8S C 0.0837(8) 0.2764(6) 0.8526(6) 0.105(5) Uiso 0.50 1 d PD . .
H8S1 H 0.0470 0.2774 0.8274 0.158 Uiso 0.50 1 calc PR . .
H8S2 H 0.1196 0.3139 0.8671 0.158 Uiso 0.50 1 calc PR . .
H8S3 H 0.0769 0.2670 0.8802 0.158 Uiso 0.50 1 calc PR . .
O17S O 0.2081(4) 0.4450(4) 0.9301(3) 0.078(2) Uiso 0.50 1 d PDU . .
O18S O 0.2911(4) 0.5017(3) 1.0022(3) 0.072(2) Uiso 0.50 1 d PDU . .
N9S N 0.2434(4) 0.4568(4) 0.9751(3) 0.049(2) Uiso 0.50 1 d PDU . .
C9S C 0.2355(5) 0.4098(4) 0.9931(4) 0.054(3) Uiso 0.50 1 d PD . .
H9S1 H 0.2348 0.3786 0.9702 0.081 Uiso 0.50 1 calc PR . .
H9S2 H 0.1964 0.3962 0.9935 0.081 Uiso 0.50 1 calc PR . .
H9S3 H 0.2698 0.4223 1.0280 0.081 Uiso 0.50 1 calc PR . .
O19S O 0.0019(4) 0.2111(4) 1.0035(3) 0.086(3) Uiso 0.50 1 d PD . .
O20S O -0.0136(4) 0.2258(4) 0.9333(3) 0.086(3) Uiso 0.50 1 d PD . .
N10S N 0.0195(4) 0.2339(4) 0.9788(4) 0.057(2) Uiso 0.50 1 d PD . .
C10S C 0.0848(4) 0.2593(4) 0.9969(4) 0.046(3) Uiso 0.50 1 d PD . .
H10A H 0.1055 0.2496 1.0266 0.069 Uiso 0.50 1 calc PR . .
H10B H 0.1014 0.3011 1.0070 0.069 Uiso 0.50 1 calc PR . .
H10C H 0.0921 0.2446 0.9694 0.069 Uiso 0.50 1 calc PR . .
O21S O -0.0327(7) 0.9542(7) 0.4524(7) 0.179(6) Uiso 0.50 1 d PD . .
O22S O 0.0503(6) 0.9754(5) 0.4540(5) 0.127(4) Uiso 0.50 1 d PD . .
N11S N 0.0064(4) 0.9421(4) 0.4511(3) 0.051(2) Uiso 0.50 1 d PD . .
C11S C -0.0088(9) 0.8841(6) 0.4408(8) 0.143(7) Uiso 0.50 1 d PD . .
H11A H -0.0326 0.8635 0.4035 0.215 Uiso 0.50 1 calc PR . .
H11B H -0.0336 0.8681 0.4563 0.215 Uiso 0.50 1 calc PR . .
H11C H 0.0292 0.8798 0.4554 0.215 Uiso 0.50 1 calc PR . .
O23S O 0.6928(5) 0.8843(5) 0.1508(4) 0.120(4) Uiso 0.50 1 d PD . .
O24S O 0.7821(9) 0.9343(9) 0.2198(6) 0.240(9) Uiso 0.50 1 d PD . .
N12S N 0.7457(7) 0.9272(6) 0.1753(6) 0.116(5) Uiso 0.50 1 d PD . .
C12S C 0.7661(6) 0.9589(5) 0.1499(5) 0.065(3) Uiso 0.50 1 d PD . .
H12C H 0.7759 0.9988 0.1655 0.097 Uiso 0.50 1 calc PR . .
H12D H 0.7339 0.9436 0.1137 0.097 Uiso 0.50 1 calc PR . .
H12E H 0.8034 0.9572 0.1522 0.097 Uiso 0.50 1 calc PR . .
O25S O 0.7211(7) 0.2903(6) 0.8251(6) 0.154(5) Uiso 0.50 1 d PDU . .
C13S C 0.7433(8) 0.2656(8) 0.8632(7) 0.116(5) Uiso 0.50 1 d PDU . .
H13A H 0.7845 0.2937 0.8926 0.139 Uiso 0.50 1 calc PR . .
H13B H 0.7458 0.2312 0.8481 0.139 Uiso 0.50 1 calc PR . .
C14S C 0.6948(7) 0.2503(7) 0.8797(6) 0.100(5) Uiso 0.50 1 d PDU . .
H14A H 0.7101 0.2797 0.9124 0.150 Uiso 0.50 1 calc PR . .
H14B H 0.6863 0.2131 0.8841 0.150 Uiso 0.50 1 calc PR . .
H14C H 0.6567 0.2481 0.8534 0.150 Uiso 0.50 1 calc PR . .
C15S C 0.7606(10) 0.3037(9) 0.8018(8) 0.145(7) Uiso 0.50 1 d PDU . .
H15A H 0.7585 0.2680 0.7833 0.174 Uiso 0.50 1 calc PR . .
H15B H 0.8040 0.3291 0.8290 0.174 Uiso 0.50 1 calc PR . .
C16S C 0.7393(10) 0.3335(9) 0.7641(8) 0.140(7) Uiso 0.50 1 d PDU . .
H16A H 0.6961 0.3084 0.7373 0.210 Uiso 0.50 1 calc PR . .
H16B H 0.7653 0.3415 0.7481 0.210 Uiso 0.50 1 calc PR . .
H16C H 0.7428 0.3695 0.7826 0.210 Uiso 0.50 1 calc PR . .
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
N211 Zn1 N111 167.11(17) . .
N211 Zn1 N311 95.69(17) . .
N111 Zn1 N311 94.28(17) . .
N211 Zn1 N322 93.71(17) . .
N111 Zn1 N322 96.46(17) . .
N311 Zn1 N322 77.13(17) . .
N211 Zn1 N222 77.12(18) . .
N111 Zn1 N222 93.13(17) . .
N311 Zn1 N222 172.53(17) . .
N322 Zn1 N222 101.09(17) . .
N211 Zn1 N122 93.75(19) . .
N111 Zn1 N122 77.37(19) . .
N311 Zn1 N122 94.19(17) . .
N322 Zn1 N122 169.08(18) . .
N222 Zn1 N122 88.35(16) . .
N161 Zn2 N511 90.8(2) . .
N161 Zn2 N411 173.1(2) . .
N511 Zn2 N411 94.4(2) . .
N161 Zn2 N522 95.0(2) . .
N511 Zn2 N522 76.4(2) . .
N411 Zn2 N522 90.6(2) . .
N161 Zn2 N413 98.7(2) . .
N511 Zn2 N413 168.3(3) . .
N411 Zn2 N413 76.7(2) . .
N522 Zn2 N413 95.77(19) . .
N161 Zn2 N172 75.6(2) . .
N511 Zn2 N172 98.1(2) . .
N411 Zn2 N172 99.3(2) . .
N522 Zn2 N172 169.1(2) . .
N413 Zn2 N172 90.99(19) . .
N711 Zn3 N611 91.74(18) . .
N711 Zn3 N361 171.9(2) . .
N611 Zn3 N361 94.47(19) . .
N711 Zn3 N372 98.18(19) . .
N611 Zn3 N372 168.2(2) . .
N361 Zn3 N372 76.3(2) . .
N711 Zn3 N622 95.6(2) . .
N611 Zn3 N622 77.1(2) . .
N361 Zn3 N622 90.8(2) . .
N372 Zn3 N622 95.36(19) . .
N711 Zn3 N722 75.3(2) . .
N611 Zn3 N722 97.65(19) . .
N361 Zn3 N722 98.7(2) . .
N372 Zn3 N722 91.15(18) . .
N622 Zn3 N722 169.5(2) . .
N261 Zn4 N811 166.23(19) . .
N261 Zn4 N911 96.4(2) . .
N811 Zn4 N911 94.40(18) . .
N261 Zn4 N922 94.09(18) . .
N811 Zn4 N922 96.49(19) . .
N911 Zn4 N922 77.6(2) . .
N261 Zn4 N272 75.92(18) . .
N811 Zn4 N272 93.53(17) . .
N911 Zn4 N272 171.94(19) . .
N922 Zn4 N272 100.05(18) . .
N261 Zn4 N822 93.66(19) . .
N811 Zn4 N822 77.1(2) . .
N911 Zn4 N822 93.9(2) . .
N922 Zn4 N822 169.10(19) . .
N272 Zn4 N822 89.26(17) . .
C116 N111 C112 116.8(5) . .
C116 N111 Zn1 126.0(4) . .
C112 N111 Zn1 117.2(4) . .
C113 C112 N111 123.2(6) . .
C113 C112 C123 123.2(7) . .
N111 C112 C123 113.6(6) . .
C112 C113 C114 118.6(7) . .
C112 C113 H113 120.7 . .
C114 C113 H113 120.7 . .
C115 C114 C113 117.5(7) . .
C115 C114 H114 121.3 . .
C113 C114 H114 121.3 . .
C116 C115 C114 119.9(7) . .
C116 C115 H115 120.1 . .
C114 C115 H115 120.1 . .
C115 C116 N111 124.1(6) . .
C115 C116 H116 117.9 . .
N111 C116 H116 117.9 . .
C125 N121 N122 111.8(6) . .
C125 N121 C126 129.3(6) . .
N122 N121 C126 118.8(6) . .
N121 N122 C123 104.4(5) . .
N121 N122 Zn1 143.7(5) . .
C123 N122 Zn1 109.4(4) . .
N122 C123 C124 111.0(7) . .
N122 C123 C112 121.1(6) . .
C124 C123 C112 127.9(8) . .
C125 C124 C123 103.7(8) . .
C125 C124 H124 128.1 . .
C123 C124 H124 128.1 . .
N121 C125 C124 109.1(7) . .
N121 C125 H125 125.5 . .
C124 C125 H125 125.5 . .
N121 C126 C51Y 113.3(6) . .
N121 C126 C51X 104.4(7) . .
C51Y C126 C51X 9.0(7) . .
N121 C126 H12A 110.9 . .
C51Y C126 H12A 105.6 . .
C51X C126 H12A 110.9 . .
N121 C126 H12B 110.9 . .
C51Y C126 H12B 107.0 . .
C51X C126 H12B 110.9 . .
H12A C126 H12B 108.9 . .
C32X C31X C36X 120.0 . .
C32X C31X H31X 120.0 . .
C36X C31X H31X 120.0 . .
C31X C32X C33X 120.0 . .
C31X C32X H32X 120.0 . .
C33X C32X H32X 120.0 . .
C32X C33X C34X 120.0 . .
C32X C33X H33X 120.0 . .
C34X C33X H33X 120.0 . .
C33X C34X C35X 120.0 . .
C33X C34X H34X 120.0 . .
C35X C34X H34X 120.0 . .
C36X C35X C34X 120.0 . .
C36X C35X C52X 118.3(8) . .
C34X C35X C52X 121.7(8) . .
C35X C36X C31X 120.0 . .
C35X C36X C51X 118.7(10) . .
C31X C36X C51X 121.3(10) . .
C42X C41X C46X 120.0 . .
C42X C41X H41X 120.0 . .
C46X C41X H41X 120.0 . .
C41X C42X C43X 120.0 . .
C41X C42X H42X 120.0 . .
C43X C42X H42X 120.0 . .
C44X C43X C42X 120.0 . .
C44X C43X H43X 120.0 . .
C42X C43X H43X 120.0 . .
C43X C44X C45X 120.0 . .
C43X C44X H44X 120.0 . .
C45X C44X H44X 120.0 . .
C44X C45X C46X 120.0 . .
C44X C45X C51X 120.9(10) . .
C46X C45X C51X 119.1(10) . .
C45X C46X C41X 120.0 . .
C45X C46X C52X 117.2(8) . .
C41X C46X C52X 122.8(8) . .
C36X C51X C45X 122.4(18) . .
C36X C51X C126 117.9(13) . .
C45X C51X C126 119.2(13) . .
C35X C52X C46X 124.3(16) . .
C35X C52X C176 118.3(12) . .
C46X C52X C176 117.0(12) . .
C32Y C31Y C36Y 120.0 . .
C32Y C31Y H31Y 120.0 . .
C36Y C31Y H31Y 120.0 . .
C33Y C32Y C31Y 120.0 . .
C33Y C32Y H32Y 120.0 . .
C31Y C32Y H32Y 120.0 . .
C32Y C33Y C34Y 120.0 . .
C32Y C33Y H33Y 120.0 . .
C34Y C33Y H33Y 120.0 . .
C33Y C34Y C35Y 120.0 . .
C33Y C34Y H34Y 120.0 . .
C35Y C34Y H34Y 120.0 . .
C34Y C35Y C36Y 120.0 . .
C34Y C35Y C52Y 118.5(5) . .
C36Y C35Y C52Y 121.5(5) . .
C35Y C36Y C31Y 120.0 . .
C35Y C36Y C51Y 118.7(5) . .
C31Y C36Y C51Y 121.3(5) . .
C46Y C41Y C42Y 120.0 . .
C46Y C41Y H41Y 120.0 . .
C42Y C41Y H41Y 120.0 . .
C43Y C42Y C41Y 120.0 . .
C43Y C42Y H42Y 120.0 . .
C41Y C42Y H42Y 120.0 . .
C42Y C43Y C44Y 120.0 . .
C42Y C43Y H43Y 120.0 . .
C44Y C43Y H43Y 120.0 . .
C45Y C44Y C43Y 120.0 . .
C45Y C44Y H44Y 120.0 . .
C43Y C44Y H44Y 120.0 . .
C46Y C45Y C44Y 120.0 . .
C46Y C45Y C51Y 121.1(5) . .
C44Y C45Y C51Y 118.9(4) . .
C45Y C46Y C41Y 120.0 . .
C45Y C46Y C52Y 119.1(5) . .
C41Y C46Y C52Y 120.9(5) . .
C36Y C51Y C45Y 120.5(8) . .
C36Y C51Y C126 118.5(7) . .
C45Y C51Y C126 121.0(7) . .
C46Y C52Y C35Y 119.0(9) . .
C46Y C52Y C176 121.0(8) . .
C35Y C52Y C176 118.9(8) . .
C166 N161 C162 115.9(7) . .
C166 N161 Zn2 127.6(6) . .
C162 N161 Zn2 116.5(4) . .
N161 C162 C163 122.1(6) . .
N161 C162 C173 117.6(7) . .
C163 C162 C173 120.2(8) . .
C164 C163 C162 120.1(8) . .
C164 C163 H163 120.0 . .
C162 C163 H163 120.0 . .
C163 C164 C165 118.9(8) . .
C163 C164 H164 120.6 . .
C165 C164 H164 120.6 . .
C164 C165 C166 118.4(7) . .
C164 C165 H165 120.8 . .
C166 C165 H165 120.8 . .
N161 C166 C165 124.5(8) . .
N161 C166 H166 117.8 . .
C165 C166 H166 117.8 . .
C175 N171 N172 109.4(8) . .
C175 N171 C176 128.5(7) . .
N172 N171 C176 121.6(8) . .
C173 N172 N171 106.8(7) . .
C173 N172 Zn2 112.5(4) . .
N171 N172 Zn2 138.7(6) . .
N172 C173 C174 108.8(7) . .
N172 C173 C162 116.8(7) . .
C174 C173 C162 134.4(8) . .
C175 C174 C173 106.8(8) . .
C175 C174 H174 126.6 . .
C173 C174 H174 126.6 . .
N171 C175 C174 108.3(7) . .
N171 C175 H175 125.9 . .
C174 C175 H175 125.9 . .
N171 C176 C52X 122.8(9) . .
N171 C176 C52Y 110.2(8) . .
C52X C176 C52Y 13.2(7) . .
N171 C176 H17A 106.6 . .
C52X C176 H17A 106.6 . .
C52Y C176 H17A 109.7 . .
N171 C176 H17B 106.6 . .
C52X C176 H17B 106.6 . .
C52Y C176 H17B 116.7 . .
H17A C176 H17B 106.6 . .
C216 N211 C212 116.6(5) . .
C216 N211 Zn1 127.2(4) . .
C212 N211 Zn1 116.2(4) . .
C213 C212 N211 121.0(6) . .
C213 C212 C223 124.4(6) . .
N211 C212 C223 114.5(5) . .
C212 C213 C214 118.2(6) . .
C212 C213 H213 120.9 . .
C214 C213 H213 120.9 . .
C215 C214 C213 120.6(7) . .
C215 C214 H214 119.7 . .
C213 C214 H214 119.7 . .
C214 C215 C216 119.3(7) . .
C214 C215 H215 120.3 . .
C216 C215 H215 120.3 . .
N211 C216 C215 123.9(6) . .
N211 C216 H216 118.0 . .
C215 C216 H216 118.0 . .
C225 N221 N222 111.1(5) . .
C225 N221 C226 128.7(5) . .
N222 N221 C226 120.2(4) . .
N221 N222 C223 104.7(4) . .
N221 N222 Zn1 141.8(4) . .
C223 N222 Zn1 110.2(4) . .
N222 C223 C224 110.3(5) . .
N222 C223 C212 119.6(5) . .
C224 C223 C212 130.2(6) . .
C225 C224 C223 104.9(6) . .
C225 C224 H224 127.5 . .
C223 C224 H224 127.5 . .
N221 C225 C224 109.0(6) . .
N221 C225 H225 125.5 . .
C224 C225 H225 125.5 . .
N221 C226 C251 112.4(4) . .
N221 C226 H22A 109.1 . .
C251 C226 H22A 109.1 . .
N221 C226 H22B 109.1 . .
C251 C226 H22B 109.1 . .
H22A C226 H22B 107.9 . .
C232 C231 C236 124.1(7) . .
C232 C231 H231 118.0 . .
C236 C231 H231 118.0 . .
C231 C232 C233 120.3(8) . .
C231 C232 H232 119.9 . .
C233 C232 H232 119.9 . .
C234 C233 C232 120.8(8) . .
C234 C233 H233 119.6 . .
C232 C233 H233 119.6 . .
C233 C234 C235 122.4(8) . .
C233 C234 H234 118.8 . .
C235 C234 H234 118.8 . .
C252 C235 C234 123.8(6) . .
C252 C235 C236 119.6(5) . .
C234 C235 C236 116.6(6) . .
C251 C236 C231 124.8(6) . .
C251 C236 C235 119.5(6) . .
C231 C236 C235 115.6(6) . .
C242 C241 C246 119.9(6) . .
C242 C241 H241 120.1 . .
C246 C241 H241 120.1 . .
C243 C242 C241 122.6(7) . .
C243 C242 H242 118.7 . .
C241 C242 H242 118.7 . .
C242 C243 C244 120.3(7) . .
C242 C243 H243 119.9 . .
C244 C243 H243 119.9 . .
C243 C244 C245 120.7(6) . .
C243 C244 H244 119.7 . .
C245 C244 H244 119.7 . .
C244 C245 C251 122.4(6) . .
C244 C245 C246 118.0(6) . .
C251 C245 C246 119.6(5) . .
C241 C246 C245 118.6(5) . .
C241 C246 C252 122.3(5) . .
C245 C246 C252 119.1(5) . .
C236 C251 C245 121.0(5) . .
C236 C251 C226 119.3(6) . .
C245 C251 C226 119.6(5) . .
C235 C252 C246 120.5(5) . .
C235 C252 C276 120.9(5) . .
C246 C252 C276 118.6(5) . .
C266 N261 C262 118.5(5) . .
C266 N261 Zn4 124.1(5) . .
C262 N261 Zn4 117.4(4) . .
C263 C262 N261 123.1(6) . .
C263 C262 C273 123.0(6) . .
N261 C262 C273 113.9(5) . .
C262 C263 C264 119.0(7) . .
C262 C263 H263 120.5 . .
C264 C263 H263 120.5 . .
C265 C264 C263 118.2(7) . .
C265 C264 H264 120.9 . .
C263 C264 H264 120.9 . .
C264 C265 C266 120.6(7) . .
C264 C265 H265 119.7 . .
C266 C265 H265 119.7 . .
N261 C266 C265 120.5(7) . .
N261 C266 H266 119.7 . .
C265 C266 H266 119.7 . .
N272 N271 C275 110.0(5) . .
N272 N271 C276 121.7(4) . .
C275 N271 C276 128.3(5) . .
N271 N272 C273 105.0(5) . .
N271 N272 Zn4 139.8(4) . .
C273 N272 Zn4 112.0(4) . .
N272 C273 C274 111.5(5) . .
N272 C273 C262 118.2(6) . .
C274 C273 C262 130.3(6) . .
C275 C274 C273 105.8(6) . .
C275 C274 H274 127.1 . .
C273 C274 H274 127.1 . .
C274 C275 N271 107.7(6) . .
C274 C275 H275 126.2 . .
N271 C275 H275 126.2 . .
N271 C276 C252 111.9(5) . .
N271 C276 H27A 109.2 . .
C252 C276 H27A 109.2 . .
N271 C276 H27B 109.2 . .
C252 C276 H27B 109.2 . .
H27A C276 H27B 107.9 . .
C312 N311 C316 120.0 . .
C312 N311 Zn1 115.0(2) . .
C316 N311 Zn1 124.6(2) . .
C313 C312 N311 120.0 . .
C313 C312 C323 124.6(3) . .
N311 C312 C323 115.4(3) . .
C312 C313 C314 120.0 . .
C312 C313 H313 120.0 . .
C314 C313 H313 120.0 . .
C315 C314 C313 120.0 . .
C315 C314 H314 120.0 . .
C313 C314 H314 120.0 . .
C314 C315 C316 120.0 . .
C314 C315 H315 120.0 . .
C316 C315 H315 120.0 . .
C315 C316 N311 120.0 . .
C315 C316 H316 120.0 . .
N311 C316 H316 120.0 . .
N322 N321 C325 111.2(5) . .
N322 N321 C326 121.7(4) . .
C325 N321 C326 126.8(6) . .
N321 N322 C323 105.2(4) . .
N321 N322 Zn1 142.5(4) . .
C323 N322 Zn1 112.1(4) . .
C324 C323 N322 110.3(6) . .
C324 C323 C312 129.6(5) . .
N322 C323 C312 119.6(5) . .
C323 C324 C325 106.3(6) . .
C323 C324 H324 126.9 . .
C325 C324 H324 126.9 . .
N321 C325 C324 106.8(6) . .
N321 C325 H325 126.6 . .
C324 C325 H325 126.6 . .
N321 C326 C351 112.7(5) . .
N321 C326 H32A 109.0 . .
C351 C326 H32A 109.0 . .
N321 C326 H32B 109.0 . .
C351 C326 H32B 109.0 . .
H32A C326 H32B 107.8 . .
C332 C331 C336 120.3(7) . .
C332 C331 H331 119.9 . .
C336 C331 H331 119.9 . .
C331 C332 C333 120.3(7) . .
C331 C332 H332 119.9 . .
C333 C332 H332 119.9 . .
C334 C333 C332 119.9(7) . .
C334 C333 H333 120.0 . .
C332 C333 H333 120.0 . .
C333 C334 C335 123.0(6) . .
C333 C334 H334 118.5 . .
C335 C334 H334 118.5 . .
C352 C335 C334 122.3(6) . .
C352 C335 C336 120.8(6) . .
C334 C335 C336 116.9(6) . .
C331 C336 C335 119.7(6) . .
C331 C336 C351 122.4(6) . .
C335 C336 C351 117.9(5) . .
C342 C341 C346 122.0(6) . .
C342 C341 H341 119.0 . .
C346 C341 H341 119.0 . .
C341 C342 C343 123.5(7) . .
C341 C342 H342 118.3 . .
C343 C342 H342 118.3 . .
C342 C343 C344 117.2(7) . .
C342 C343 H343 121.4 . .
C344 C343 H343 121.4 . .
C343 C344 C345 123.1(6) . .
C343 C344 H344 118.5 . .
C345 C344 H344 118.5 . .
C351 C345 C346 121.0(6) . .
C351 C345 C344 122.7(5) . .
C346 C345 C344 116.2(6) . .
C352 C346 C345 118.3(5) . .
C352 C346 C341 123.8(6) . .
C345 C346 C341 117.9(6) . .
C345 C351 C336 120.9(5) . .
C345 C351 C326 121.9(5) . .
C336 C351 C326 117.2(5) . .
C335 C352 C346 121.0(5) . .
C335 C352 C376 119.0(6) . .
C346 C352 C376 120.1(5) . .
C366 N361 C362 120.3(6) . .
C366 N361 Zn3 124.4(5) . .
C362 N361 Zn3 115.3(4) . .
N361 C362 C363 121.1(6) . .
N361 C362 C373 115.9(6) . .
C363 C362 C373 123.0(6) . .
C364 C363 C362 117.7(7) . .
C364 C363 H363 121.2 . .
C362 C363 H363 121.2 . .
C365 C364 C363 119.8(8) . .
C365 C364 H364 120.1 . .
C363 C364 H364 120.1 . .
C364 C365 C366 121.6(8) . .
C364 C365 H365 119.2 . .
C366 C365 H365 119.2 . .
N361 C366 C365 119.4(8) . .
N361 C366 H366 120.3 . .
C365 C366 H366 120.3 . .
N372 N371 C375 110.6(5) . .
N372 N371 C376 121.9(5) . .
C375 N371 C376 127.3(5) . .
C373 N372 N371 106.1(5) . .
C373 N372 Zn3 113.1(4) . .
N371 N372 Zn3 140.1(4) . .
N372 C373 C374 111.1(6) . .
N372 C373 C362 119.1(6) . .
C374 C373 C362 129.8(6) . .
C375 C374 C373 104.6(5) . .
C375 C374 H374 127.7 . .
C373 C374 H374 127.7 . .
C374 C375 N371 107.2(6) . .
C374 C375 H375 126.4 . .
N371 C375 H375 126.4 . .
N371 C376 C352 111.2(4) . .
N371 C376 H37A 109.4 . .
C352 C376 H37A 109.4 . .
N371 C376 H37B 109.4 . .
C352 C376 H37B 109.4 . .
H37A C376 H37B 108.0 . .
C416 N411 C412 120.8(7) . .
C416 N411 Zn2 125.2(6) . .
C412 N411 Zn2 114.0(5) . .
N411 C412 C413 120.6(7) . .
N411 C412 C423 117.8(7) . .
C413 C412 C423 121.6(8) . .
C414 C413 C412 119.3(8) . .
C414 C413 H413 120.4 . .
C412 C413 H413 120.4 . .
C413 C414 C415 118.4(9) . .
C413 C414 H414 120.8 . .
C415 C414 H414 120.8 . .
C416 C415 C414 118.1(8) . .
C416 C415 H415 120.9 . .
C414 C415 H415 120.9 . .
N411 C416 C415 122.8(8) . .
N411 C416 H416 118.6 . .
C415 C416 H416 118.6 . .
N413 N412 C425 111.9(5) . .
N413 N412 C426 123.2(5) . .
C425 N412 C426 124.8(6) . .
C423 N413 N412 106.2(5) . .
C423 N413 Zn2 112.8(5) . .
N412 N413 Zn2 140.0(4) . .
N413 C423 C424 112.2(6) . .
N413 C423 C412 118.3(7) . .
C424 C423 C412 129.4(8) . .
C425 C424 C423 102.6(6) . .
C425 C424 H424 128.7 . .
C423 C424 H424 128.7 . .
N412 C425 C424 106.9(6) . .
N412 C425 H425 126.5 . .
C424 C425 H425 126.5 . .
C451 C426 N412 111.8(5) . .
C451 C426 H42A 109.2 . .
N412 C426 H42A 109.2 . .
C451 C426 H42B 109.2 . .
N412 C426 H42B 109.2 . .
H42A C426 H42B 107.9 . .
C432 C431 C436 122.4(7) . .
C432 C431 H431 118.8 . .
C436 C431 H431 118.8 . .
C431 C432 C433 119.6(7) . .
C431 C432 H432 120.2 . .
C433 C432 H432 120.2 . .
C432 C433 C434 122.3(7) . .
C432 C433 H433 118.8 . .
C434 C433 H433 118.8 . .
C433 C434 C435 117.2(6) . .
C433 C434 H434 121.4 . .
C435 C434 H434 121.4 . .
C436 C435 C434 120.3(5) . .
C436 C435 C452 119.7(5) . .
C434 C435 C452 119.8(6) . .
C435 C436 C451 121.2(5) . .
C435 C436 C431 117.9(6) . .
C451 C436 C431 120.9(6) . .
C442 C441 C446 121.7(6) . .
C442 C441 H441 119.1 . .
C446 C441 H441 119.1 . .
C441 C442 C443 122.3(7) . .
C441 C442 H442 118.9 . .
C443 C442 H442 118.9 . .
C444 C443 C442 119.9(6) . .
C444 C443 H443 120.0 . .
C442 C443 H443 120.0 . .
C443 C444 C445 121.1(7) . .
C443 C444 H444 119.5 . .
C445 C444 H444 119.5 . .
C444 C445 C451 122.4(6) . .
C444 C445 C446 118.1(6) . .
C451 C445 C446 119.5(5) . .
C452 C446 C441 123.3(5) . .
C452 C446 C445 119.9(5) . .
C441 C446 C445 116.8(5) . .
C436 C451 C445 119.4(6) . .
C436 C451 C426 120.1(6) . .
C445 C451 C426 120.4(6) . .
C446 C452 C435 120.3(5) . .
C446 C452 C926 122.1(5) . 2_655
C435 C452 C926 117.6(5) . 2_655
C516 N511 C512 121.6(7) . .
C516 N511 Zn2 123.3(6) . .
C512 N511 Zn2 115.1(5) . .
N511 C512 C513 120.8(8) . .
N511 C512 C523 116.7(6) . .
C513 C512 C523 121.5(8) . .
C512 C513 C514 118.5(9) . .
C512 C513 H513 120.7 . .
C514 C513 H513 120.7 . .
C515 C514 C513 119.2(10) . .
C515 C514 H514 120.4 . .
C513 C514 H514 120.4 . .
C514 C515 C516 118.0(9) . .
C514 C515 H515 121.0 . .
C516 C515 H515 121.0 . .
N511 C516 C515 121.5(9) . .
N511 C516 H516 119.3 . .
C515 C516 H516 119.3 . .
C525 N521 N522 111.8(5) . .
C525 N521 C526 128.7(6) . .
N522 N521 C526 119.2(5) . .
C523 N522 N521 105.6(6) . .
C523 N522 Zn2 111.7(5) . .
N521 N522 Zn2 142.6(4) . .
N522 C523 C524 111.1(7) . .
N522 C523 C512 119.8(7) . .
C524 C523 C512 128.5(7) . .
C523 C524 C525 104.2(6) . .
C523 C524 H524 127.9 . .
C525 C524 H524 127.9 . .
N521 C525 C524 106.9(7) . .
N521 C525 H525 126.6 . .
C524 C525 H525 126.6 . .
N521 C526 C551 114.0(6) . .
N521 C526 H52A 108.7 . .
C551 C526 H52A 108.7 . .
N521 C526 H52B 108.7 . .
C551 C526 H52B 108.7 . .
H52A C526 H52B 107.6 . .
C532 C531 C536 120.0(8) . .
C532 C531 H531 120.0 . .
C536 C531 H531 120.0 . .
C531 C532 C533 123.4(8) . .
C531 C532 H532 118.3 . .
C533 C532 H532 118.3 . .
C532 C533 C534 116.9(8) . .
C532 C533 H533 121.6 . .
C534 C533 H533 121.6 . .
C535 C534 C533 122.0(8) . .
C535 C534 H534 119.0 . .
C533 C534 H534 119.0 . .
C631 C535 C534 122.1(7) 2_655 .
C631 C535 C536 118.8(7) 2_655 .
C534 C535 C536 119.0(6) . .
C551 C536 C531 121.7(7) . .
C551 C536 C535 119.6(6) . .
C531 C536 C535 118.6(7) . .
C542 C541 C546 122.3(7) . .
C542 C541 H541 118.9 . .
C546 C541 H541 118.9 . .
C541 C542 C543 121.2(7) . .
C541 C542 H542 119.4 . .
C543 C542 H542 119.4 . .
C542 C543 C544 117.6(7) . .
C542 C543 H543 121.2 . .
C544 C543 H543 121.2 . .
C545 C544 C543 123.6(7) . .
C545 C544 H544 118.2 . .
C543 C544 H544 118.2 . .
C544 C545 C551 123.2(6) . .
C544 C545 C546 117.4(6) . .
C551 C545 C546 119.4(6) . .
C541 C546 C631 123.1(7) . 2_655
C541 C546 C545 117.8(6) . .
C631 C546 C545 119.0(6) 2_655 .
C536 C551 C545 121.1(6) . .
C536 C551 C526 117.4(6) . .
C545 C551 C526 121.5(6) . .
C612 N611 C616 120.0 . .
C612 N611 Zn3 115.6(3) . .
C616 N611 Zn3 124.4(3) . .
C613 C612 N611 120.0 . .
C613 C612 C623 124.6(4) . .
N611 C612 C623 115.4(4) . .
C612 C613 C614 120.0 . .
C612 C613 H613 120.0 . .
C614 C613 H613 120.0 . .
C615 C614 C613 120.0 . .
C615 C614 H614 120.0 . .
C613 C614 H614 120.0 . .
C614 C615 C616 120.0 . .
C614 C615 H615 120.0 . .
C616 C615 H615 120.0 . .
C615 C616 N611 120.0 . .
C615 C616 H616 120.0 . .
N611 C616 H616 120.0 . .
C625 N621 N622 111.6(5) . .
C625 N621 C626 129.2(6) . .
N622 N621 C626 119.0(5) . .
C623 N622 N621 104.7(6) . .
C623 N622 Zn3 112.4(5) . .
N621 N622 Zn3 142.8(4) . .
N622 C623 C624 111.5(7) . .
N622 C623 C612 119.5(7) . .
C624 C623 C612 128.8(6) . .
C625 C624 C623 105.1(6) . .
C625 C624 H624 127.4 . .
C623 C624 H624 127.4 . .
N621 C625 C624 106.8(7) . .
N621 C625 H625 126.6 . .
C624 C625 H625 126.6 . .
N621 C626 C631 113.2(5) . .
N621 C626 H62A 108.9 . .
C631 C626 H62A 108.9 . .
N621 C626 H62B 108.9 . .
C631 C626 H62B 108.9 . .
H62A C626 H62B 107.7 . .
C535 C631 C546 122.0(7) 2_655 2_655
C535 C631 C626 117.5(6) 2_655 .
C546 C631 C626 120.5(6) 2_655 .
C716 N711 C712 117.9(6) . .
C716 N711 Zn3 125.1(6) . .
C712 N711 Zn3 117.0(4) . .
N711 C712 C713 122.8(7) . .
N711 C712 C723 115.5(7) . .
C713 C712 C723 121.7(8) . .
C712 C713 C714 117.7(8) . .
C712 C713 H713 121.2 . .
C714 C713 H713 121.2 . .
C715 C714 C713 121.3(8) . .
C715 C714 H714 119.4 . .
C713 C714 H714 119.4 . .
C714 C715 C716 119.0(7) . .
C714 C715 H715 120.5 . .
C716 C715 H715 120.5 . .
N711 C716 C715 121.3(8) . .
N711 C716 H716 119.3 . .
C715 C716 H716 119.3 . .
C725 N721 N722 107.6(6) . .
C725 N721 C726 132.6(6) . .
N722 N721 C726 119.6(7) . .
C723 N722 N721 103.9(6) . .
C723 N722 Zn3 114.6(5) . .
N721 N722 Zn3 139.5(5) . .
N722 C723 C724 110.9(7) . .
N722 C723 C712 117.0(8) . .
C724 C723 C712 132.0(8) . .
C725 C724 C723 108.4(8) . .
C725 C724 H724 125.8 . .
C723 C724 H724 125.8 . .
C724 C725 N721 109.3(7) . .
C724 C725 H725 125.4 . .
N721 C725 H725 125.4 . .
N721 C726 C52V 110.0(7) . 2_655
N721 C726 C52W 117.2(8) . 2_655
C52V C726 C52W 8.1(8) 2_655 2_655
N721 C726 H72A 109.7 . .
C52V C726 H72A 109.7 2_655 .
C52W C726 H72A 109.0 2_655 .
N721 C726 H72B 109.7 . .
C52V C726 H72B 109.7 2_655 .
C52W C726 H72B 102.7 2_655 .
H72A C726 H72B 108.2 . .
C816 N811 C812 118.8(6) . .
C816 N811 Zn4 124.9(5) . .
C812 N811 Zn4 116.3(4) . .
N811 C812 C813 121.2(6) . .
N811 C812 C823 116.8(6) . .
C813 C812 C823 122.0(7) . .
C814 C813 C812 119.2(8) . .
C814 C813 H813 120.4 . .
C812 C813 H813 120.4 . .
C813 C814 C815 118.7(7) . .
C813 C814 H814 120.6 . .
C815 C814 H814 120.6 . .
C816 C815 C814 117.3(6) . .
C816 C815 H815 121.3 . .
C814 C815 H815 121.3 . .
N811 C816 C815 124.6(7) . .
N811 C816 H816 117.7 . .
C815 C816 H816 117.7 . .
N822 N821 C825 110.2(6) . .
N822 N821 C826 118.9(5) . .
C825 N821 C826 130.9(6) . .
N821 N822 C823 103.6(5) . .
N821 N822 Zn4 143.9(5) . .
C823 N822 Zn4 110.5(4) . .
N822 C823 C824 110.7(7) . .
N822 C823 C812 118.1(6) . .
C824 C823 C812 131.2(7) . .
C825 C824 C823 104.7(7) . .
C825 C824 H824 127.6 . .
C823 C824 H824 127.6 . .
C824 C825 N821 110.8(7) . .
C824 C825 H825 124.6 . .
N821 C825 H825 124.6 . .
N821 C826 C51V 112.0(6) . .
N821 C826 C51W 105.2(7) . .
C51V C826 C51W 7.2(8) . .
N821 C826 H82A 109.2 . .
C51V C826 H82A 109.2 . .
C51W C826 H82A 110.4 . .
N821 C826 H82B 109.2 . .
C51V C826 H82B 109.2 . .
C51W C826 H82B 114.8 . .
H82A C826 H82B 107.9 . .
C32V C31V C36V 120.0 . .
C32V C31V H31V 120.0 . .
C36V C31V H31V 120.0 . .
C31V C32V C33V 120.0 . .
C31V C32V H32V 120.0 . .
C33V C32V H32V 120.0 . .
C34V C33V C32V 120.0 . .
C34V C33V H33V 120.0 . .
C32V C33V H33V 120.0 . .
C33V C34V C35V 120.0 . .
C33V C34V H34V 120.0 . .
C35V C34V H34V 120.0 . .
C36V C35V C34V 120.0 . .
C36V C35V C52V 122.1(7) . .
C34V C35V C52V 117.9(7) . .
C35V C36V C31V 120.0 . .
C35V C36V C51V 119.2(6) . .
C31V C36V C51V 120.8(6) . .
C42V C41V C46V 120.0 . .
C42V C41V H41V 120.0 . .
C46V C41V H41V 120.0 . .
C41V C42V C43V 120.0 . .
C41V C42V H42V 120.0 . .
C43V C42V H42V 120.0 . .
C42V C43V C44V 120.0 . .
C42V C43V H43V 120.0 . .
C44V C43V H43V 120.0 . .
C43V C44V C45V 120.0 . .
C43V C44V H44V 120.0 . .
C45V C44V H44V 120.0 . .
C46V C45V C44V 120.0 . .
C46V C45V C51V 122.2(7) . .
C44V C45V C51V 117.8(7) . .
C45V C46V C41V 120.0 . .
C45V C46V C52V 119.3(8) . .
C41V C46V C52V 120.7(8) . .
C45V C51V C36V 119.0(9) . .
C45V C51V C826 119.7(7) . .
C36V C51V C826 121.2(8) . .
C35V C52V C46V 118.1(11) . .
C35V C52V C726 123.1(9) . 2_655
C46V C52V C726 117.6(9) . 2_655
C32W C31W C36W 120.0 . .
C32W C31W H31W 120.0 . .
C36W C31W H31W 120.0 . .
C33W C32W C31W 120.0 . .
C33W C32W H32W 120.0 . .
C31W C32W H32W 120.0 . .
C34W C33W C32W 120.0 . .
C34W C33W H33W 120.0 . .
C32W C33W H33W 120.0 . .
C33W C34W C35W 120.0 . .
C33W C34W H34W 120.0 . .
C35W C34W H34W 120.0 . .
C36W C35W C34W 120.0 . .
C36W C35W C52W 113(2) . .
C34W C35W C52W 127(2) . .
C35W C36W C31W 120.0 . .
C35W C36W C51W 118.3(19) . .
C31W C36W C51W 121.7(19) . .
C42W C41W C46W 120.0 . .
C42W C41W H41W 120.0 . .
C46W C41W H41W 120.0 . .
C41W C42W C43W 120.0 . .
C41W C42W H42W 120.0 . .
C43W C42W H42W 120.0 . .
C44W C43W C42W 120.0 . .
C44W C43W H43W 120.0 . .
C42W C43W H43W 120.0 . .
C43W C44W C45W 120.0 . .
C43W C44W H44W 120.0 . .
C45W C44W H44W 120.0 . .
C44W C45W C46W 120.0 . .
C44W C45W C51W 127.0(19) . .
C46W C45W C51W 113.0(19) . .
C45W C46W C41W 120.0 . .
C45W C46W C52W 118.9(19) . .
C41W C46W C52W 121.1(19) . .
C45W C51W C36W 128(3) . .
C45W C51W C826 114.4(18) . .
C36W C51W C826 116.9(17) . .
C46W C52W C35W 128(3) . .
C46W C52W C726 119.4(18) . 2_655
C35W C52W C726 112.3(17) . 2_655
C912 N911 C916 117.0(6) . .
C912 N911 Zn4 115.4(4) . .
C916 N911 Zn4 127.3(5) . .
N911 C912 C913 122.3(7) . .
N911 C912 C923 117.1(6) . .
C913 C912 C923 120.6(7) . .
C914 C913 C912 120.8(8) . .
C914 C913 H913 119.6 . .
C912 C913 H913 119.6 . .
C913 C914 C915 117.1(8) . .
C913 C914 H914 121.4 . .
C915 C914 H914 121.4 . .
C916 C915 C914 115.9(9) . .
C916 C915 H915 122.0 . .
C914 C915 H915 122.0 . .
C915 C916 N911 126.0(8) . .
C915 C916 H916 117.0 . .
N911 C916 H916 117.0 . .
N922 N921 C925 111.8(6) . .
N922 N921 C926 120.6(5) . .
C925 N921 C926 127.5(6) . .
N921 N922 C923 104.8(5) . .
N921 N922 Zn4 144.1(4) . .
C923 N922 Zn4 110.9(4) . .
C924 C923 N922 108.3(6) . .
C924 C923 C912 133.4(7) . .
N922 C923 C912 118.2(6) . .
C925 C924 C923 106.6(6) . .
C925 C924 H924 126.7 . .
C923 C924 H924 126.7 . .
N921 C925 C924 108.5(7) . .
N921 C925 H925 125.7 . .
C924 C925 H925 125.7 . .
N921 C926 C452 113.2(5) . 2_655
N921 C926 H92A 108.9 . .
C452 C926 H92A 108.9 2_655 .
N921 C926 H92B 108.9 . .
C452 C926 H92B 108.9 2_655 .
H92A C926 H92B 107.7 . .
F11 B11 F12 109.3(4) . .
F11 B11 F13 110.4(4) . .
F12 B11 F13 110.2(4) . .
F11 B11 F14 109.5(3) . .
F12 B11 F14 110.0(4) . .
F13 B11 F14 107.3(4) . .
F22 B21 F24 111.3(10) . .
F22 B21 F23 113.6(11) . .
F24 B21 F23 107.1(9) . .
F22 B21 F21 109.6(9) . .
F24 B21 F21 109.0(11) . .
F23 B21 F21 106.0(9) . .
F33 B31 F34 112.8(7) . .
F33 B31 F32 111.2(6) . .
F34 B31 F32 110.0(6) . .
F33 B31 F31 110.6(6) . .
F34 B31 F31 105.9(6) . .
F32 B31 F31 106.0(6) . .
F44 B41 F42 111.7(10) . .
F44 B41 F43 105.4(8) . .
F42 B41 F43 111.7(9) . .
F44 B41 F41 100.3(9) . .
F42 B41 F41 112.1(8) . .
F43 B41 F41 115.0(10) . .
F52 B51 F54 116(3) . .
F52 B51 F53 108(3) . .
F54 B51 F53 101(2) . .
F52 B51 F51 107(2) . .
F54 B51 F51 107(3) . .
F53 B51 F51 118(3) . .
O1S N1S O2S 117.0(9) . .
O1S N1S C1S 122.6(9) . .
O2S N1S C1S 119.8(9) . .
N1S C1S H1S1 109.5 . .
N1S C1S H1S2 109.5 . .
H1S1 C1S H1S2 109.5 . .
N1S C1S H1S3 109.5 . .
H1S1 C1S H1S3 109.5 . .
H1S2 C1S H1S3 109.5 . .
O3S N2S O4S 117.0(10) . .
O3S N2S C2S 123.4(10) . .
O4S N2S C2S 119.3(10) . .
N2S C2S H2S1 109.5 . .
N2S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
N2S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
O5S N3S O6S 129.8(15) . .
O5S N3S C3S 114.8(14) . .
O6S N3S C3S 112.9(12) . .
N3S C3S H3S1 109.5 . .
N3S C3S H3S2 109.5 . .
H3S1 C3S H3S2 109.5 . .
N3S C3S H3S3 109.5 . .
H3S1 C3S H3S3 109.5 . .
H3S2 C3S H3S3 109.5 . .
O7S N4S O8S 125.9(6) . .
O7S N4S C4S 117.2(6) . .
O8S N4S C4S 117.0(6) . .
N4S C4S H4S1 109.5 . .
N4S C4S H4S2 109.5 . .
H4S1 C4S H4S2 109.5 . .
N4S C4S H4S3 109.5 . .
H4S1 C4S H4S3 109.5 . .
H4S2 C4S H4S3 109.5 . .
O9S N5S O10S 122.9(16) . .
O9S N5S C5S 118.1(15) . .
O10S N5S C5S 117.7(15) . .
N5S C5S H5S1 109.5 . .
N5S C5S H5S2 109.5 . .
H5S1 C5S H5S2 109.5 . .
N5S C5S H5S3 109.5 . .
H5S1 C5S H5S3 109.5 . .
H5S2 C5S H5S3 109.5 . .
O11S N6S O12S 126.2(6) . .
O11S N6S C6S 118.2(6) . .
O12S N6S C6S 115.5(6) . .
N6S C6S H6S1 109.5 . .
N6S C6S H6S2 109.5 . .
H6S1 C6S H6S2 109.5 . .
N6S C6S H6S3 109.5 . .
H6S1 C6S H6S3 109.5 . .
H6S2 C6S H6S3 109.5 . .
O14S N7S O13S 124.9(6) . .
O14S N7S C7S 120.4(6) . .
O13S N7S C7S 114.7(6) . .
N7S C7S H7S1 109.5 . .
N7S C7S H7S2 109.5 . .
H7S1 C7S H7S2 109.5 . .
N7S C7S H7S3 109.5 . .
H7S1 C7S H7S3 109.5 . .
H7S2 C7S H7S3 109.5 . .
O15S N8S O16S 118.7(8) . .
O15S N8S C8S 121.6(9) . .
O16S N8S C8S 119.8(9) . .
N8S C8S H8S1 109.5 . .
N8S C8S H8S2 109.5 . .
H8S1 C8S H8S2 109.5 . .
N8S C8S H8S3 109.5 . .
H8S1 C8S H8S3 109.5 . .
H8S2 C8S H8S3 109.5 . .
O17S N9S O18S 124.4(9) . .
O17S N9S C9S 115.7(9) . .
O18S N9S C9S 118.1(8) . .
N9S C9S H9S1 109.5 . .
N9S C9S H9S2 109.5 . .
H9S1 C9S H9S2 109.5 . .
N9S C9S H9S3 109.5 . .
H9S1 C9S H9S3 109.5 . .
H9S2 C9S H9S3 109.5 . .
O19S N10S O20S 124.4(10) . .
O19S N10S C10S 117.7(9) . .
O20S N10S C10S 115.4(9) . .
N10S C10S H10A 109.5 . .
N10S C10S H10B 109.5 . .
H10A C10S H10B 109.5 . .
N10S C10S H10C 109.5 . .
H10A C10S H10C 109.5 . .
H10B C10S H10C 109.5 . .
O22S N11S O21S 121.7(12) . .
O22S N11S C11S 123.6(12) . .
O21S N11S C11S 114.5(12) . .
N11S C11S H11A 109.5 . .
N11S C11S H11B 109.5 . .
H11A C11S H11B 109.5 . .
N11S C11S H11C 109.5 . .
H11A C11S H11C 109.5 . .
H11B C11S H11C 109.5 . .
O24S N12S O23S 119.3(15) . .
O24S N12S C12S 120.0(15) . .
O23S N12S C12S 119.6(13) . .
N12S C12S H12C 109.5 . .
N12S C12S H12D 109.5 . .
H12C C12S H12D 109.5 . .
N12S C12S H12E 109.5 . .
H12C C12S H12E 109.5 . .
H12D C12S H12E 109.5 . .
C13S O25S C15S 110.5(14) . .
O25S C13S C14S 103.1(13) . .
O25S C13S H13A 111.1 . .
C14S C13S H13A 111.1 . .
O25S C13S H13B 111.1 . .
C14S C13S H13B 111.1 . .
H13A C13S H13B 109.1 . .
C13S C14S H14A 109.5 . .
C13S C14S H14B 109.5 . .
H14A C14S H14B 109.5 . .
C13S C14S H14C 109.5 . .
H14A C14S H14C 109.5 . .
H14B C14S H14C 109.5 . .
O25S C15S C16S 110.2(16) . .
O25S C15S H15A 109.6 . .
C16S C15S H15A 109.6 . .
O25S C15S H15B 109.6 . .
C16S C15S H15B 109.6 . .
H15A C15S H15B 108.1 . .
C15S C16S H16A 109.5 . .
C15S C16S H16B 109.5 . .
H16A C16S H16B 109.5 . .
C15S C16S H16C 109.5 . .
H16A C16S H16C 109.5 . .
H16B C16S H16C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N211 2.106(5) .
Zn1 N111 2.124(5) .
Zn1 N311 2.137(3) .
Zn1 N322 2.178(5) .
Zn1 N222 2.221(4) .
Zn1 N122 2.255(5) .
Zn2 N161 2.098(6) .
Zn2 N511 2.151(6) .
Zn2 N411 2.176(6) .
Zn2 N522 2.207(6) .
Zn2 N413 2.214(5) .
Zn2 N172 2.256(6) .
Zn3 N711 2.125(6) .
Zn3 N611 2.126(3) .
Zn3 N361 2.140(6) .
Zn3 N372 2.193(5) .
Zn3 N622 2.214(7) .
Zn3 N722 2.218(6) .
Zn4 N261 2.124(5) .
Zn4 N811 2.130(5) .
Zn4 N911 2.151(5) .
Zn4 N922 2.175(5) .
Zn4 N272 2.231(4) .
Zn4 N822 2.232(5) .
N111 C116 1.350(7) .
N111 C112 1.363(8) .
C112 C113 1.361(9) .
C112 C123 1.495(9) .
C113 C114 1.410(10) .
C113 H113 0.9500 .
C114 C115 1.406(10) .
C114 H114 0.9500 .
C115 C116 1.323(9) .
C115 H115 0.9500 .
C116 H116 0.9500 .
N121 C125 1.316(10) .
N121 N122 1.320(6) .
N121 C126 1.480(8) .
N122 C123 1.338(8) .
C123 C124 1.386(9) .
C124 C125 1.339(12) .
C124 H124 0.9500 .
C125 H125 0.9500 .
C126 C51Y 1.519(13) .
C126 C51X 1.64(3) .
C126 H12A 0.9900 .
C126 H12B 0.9900 .
C31X C32X 1.3900 .
C31X C36X 1.3900 .
C31X H31X 0.9500 .
C32X C33X 1.3900 .
C32X H32X 0.9500 .
C33X C34X 1.3900 .
C33X H33X 0.9500 .
C34X C35X 1.3900 .
C34X H34X 0.9500 .
C35X C36X 1.3900 .
C35X C52X 1.394(16) .
C36X C51X 1.393(18) .
C41X C42X 1.3899 .
C41X C46X 1.3901 .
C41X H41X 0.9500 .
C42X C43X 1.3900 .
C42X H42X 0.9500 .
C43X C44X 1.3900 .
C43X H43X 0.9500 .
C44X C45X 1.3900 .
C44X H44X 0.9500 .
C45X C46X 1.3900 .
C45X C51X 1.419(18) .
C46X C52X 1.399(16) .
C52X C176 1.50(2) .
C31Y C32Y 1.3900 .
C31Y C36Y 1.3900 .
C31Y H31Y 0.9500 .
C32Y C33Y 1.3900 .
C32Y H32Y 0.9500 .
C33Y C34Y 1.3900 .
C33Y H33Y 0.9500 .
C34Y C35Y 1.3900 .
C34Y H34Y 0.9500 .
C35Y C36Y 1.3900 .
C35Y C52Y 1.430(11) .
C36Y C51Y 1.398(10) .
C41Y C46Y 1.3900 .
C41Y C42Y 1.3901 .
C41Y H41Y 0.9500 .
C42Y C43Y 1.3899 .
C42Y H42Y 0.9500 .
C43Y C44Y 1.3900 .
C43Y H43Y 0.9500 .
C44Y C45Y 1.3900 .
C44Y H44Y 0.9500 .
C45Y C46Y 1.3900 .
C45Y C51Y 1.416(10) .
C46Y C52Y 1.415(11) .
C52Y C176 1.529(14) .
N161 C166 1.349(8) .
N161 C162 1.350(9) .
C162 C163 1.386(10) .
C162 C173 1.446(9) .
C163 C164 1.361(10) .
C163 H163 0.9500 .
C164 C165 1.367(10) .
C164 H164 0.9500 .
C165 C166 1.370(10) .
C165 H165 0.9500 .
C166 H166 0.9500 .
N171 C175 1.304(11) .
N171 N172 1.399(7) .
N171 C176 1.433(10) .
N172 C173 1.316(9) .
C173 C174 1.387(10) .
C174 C175 1.369(12) .
C174 H174 0.9500 .
C175 H175 0.9500 .
C176 H17A 0.9900 .
C176 H17B 0.9900 .
N211 C216 1.331(7) .
N211 C212 1.393(7) .
C212 C213 1.380(9) .
C212 C223 1.440(8) .
C213 C214 1.408(10) .
C213 H213 0.9500 .
C214 C215 1.308(10) .
C214 H214 0.9500 .
C215 C216 1.383(9) .
C215 H215 0.9500 .
C216 H216 0.9500 .
N221 C225 1.325(7) .
N221 N222 1.336(6) .
N221 C226 1.488(7) .
N222 C223 1.362(7) .
C223 C224 1.375(8) .
C224 C225 1.347(9) .
C224 H224 0.9500 .
C225 H225 0.9500 .
C226 C251 1.494(7) .
C226 H22A 0.9900 .
C226 H22B 0.9900 .
C231 C232 1.307(10) .
C231 C236 1.453(9) .
C231 H231 0.9500 .
C232 C233 1.421(12) .
C232 H232 0.9500 .
C233 C234 1.320(11) .
C233 H233 0.9500 .
C234 C235 1.464(10) .
C234 H234 0.9500 .
C235 C252 1.359(8) .
C235 C236 1.474(8) .
C236 C251 1.368(8) .
C241 C242 1.353(9) .
C241 C246 1.411(8) .
C241 H241 0.9500 .
C242 C243 1.330(10) .
C242 H242 0.9500 .
C243 C244 1.381(9) .
C243 H243 0.9500 .
C244 C245 1.400(8) .
C244 H244 0.9500 .
C245 C251 1.409(8) .
C245 C246 1.424(8) .
C246 C252 1.437(8) .
C252 C276 1.524(8) .
N261 C266 1.359(8) .
N261 C262 1.370(8) .
C262 C263 1.329(8) .
C262 C273 1.486(9) .
C263 C264 1.439(10) .
C263 H263 0.9500 .
C264 C265 1.353(10) .
C264 H264 0.9500 .
C265 C266 1.400(9) .
C265 H265 0.9500 .
C266 H266 0.9500 .
N271 N272 1.329(6) .
N271 C275 1.389(7) .
N271 C276 1.470(7) .
N272 C273 1.332(7) .
C273 C274 1.381(9) .
C274 C275 1.314(9) .
C274 H274 0.9500 .
C275 H275 0.9500 .
C276 H27A 0.9900 .
C276 H27B 0.9900 .
N311 C312 1.3900 .
N311 C316 1.3900 .
C312 C313 1.3900 .
C312 C323 1.414(7) .
C313 C314 1.3900 .
C313 H313 0.9500 .
C314 C315 1.3900 .
C314 H314 0.9500 .
C315 C316 1.3900 .
C315 H315 0.9500 .
C316 H316 0.9500 .
N321 N322 1.332(6) .
N321 C325 1.363(7) .
N321 C326 1.461(7) .
N322 C323 1.373(7) .
C323 C324 1.360(8) .
C324 C325 1.374(9) .
C324 H324 0.9500 .
C325 H325 0.9500 .
C326 C351 1.503(8) .
C326 H32A 0.9900 .
C326 H32B 0.9900 .
C331 C332 1.353(9) .
C331 C336 1.408(9) .
C331 H331 0.9500 .
C332 C333 1.431(10) .
C332 H332 0.9500 .
C333 C334 1.311(9) .
C333 H333 0.9500 .
C334 C335 1.419(9) .
C334 H334 0.9500 .
C335 C352 1.385(8) .
C335 C336 1.429(8) .
C336 C351 1.435(8) .
C341 C342 1.310(9) .
C341 C346 1.472(9) .
C341 H341 0.9500 .
C342 C343 1.397(9) .
C342 H342 0.9500 .
C343 C344 1.405(9) .
C343 H343 0.9500 .
C344 C345 1.460(8) .
C344 H344 0.9500 .
C345 C351 1.371(8) .
C345 C346 1.432(8) .
C346 C352 1.416(8) .
C352 C376 1.520(8) .
N361 C366 1.345(9) .
N361 C362 1.373(8) .
C362 C363 1.412(9) .
C362 C373 1.427(9) .
C363 C364 1.399(11) .
C363 H363 0.9500 .
C364 C365 1.352(12) .
C364 H364 0.9500 .
C365 C366 1.402(11) .
C365 H365 0.9500 .
C366 H366 0.9500 .
N371 N372 1.345(6) .
N371 C375 1.389(7) .
N371 C376 1.457(7) .
N372 C373 1.335(7) .
C373 C374 1.418(9) .
C374 C375 1.370(9) .
C374 H374 0.9500 .
C375 H375 0.9500 .
C376 H37A 0.9900 .
C376 H37B 0.9900 .
N411 C416 1.282(9) .
N411 C412 1.317(9) .
C412 C413 1.403(11) .
C412 C423 1.489(10) .
C413 C414 1.344(11) .
C413 H413 0.9500 .
C414 C415 1.402(13) .
C414 H414 0.9500 .
C415 C416 1.369(12) .
C415 H415 0.9500 .
C416 H416 0.9500 .
N412 N413 1.318(6) .
N412 C425 1.358(8) .
N412 C426 1.507(8) .
N413 C423 1.305(8) .
C423 C424 1.415(9) .
C424 C425 1.392(9) .
C424 H424 0.9500 .
C425 H425 0.9500 .
C426 C451 1.450(8) .
C426 H42A 0.9900 .
C426 H42B 0.9900 .
C431 C432 1.330(9) .
C431 C436 1.429(9) .
C431 H431 0.9500 .
C432 C433 1.388(10) .
C432 H432 0.9500 .
C433 C434 1.412(9) .
C433 H433 0.9500 .
C434 C435 1.422(8) .
C434 H434 0.9500 .
C435 C436 1.413(8) .
C435 C452 1.439(8) .
C436 C451 1.415(8) .
C441 C442 1.350(8) .
C441 C446 1.411(8) .
C441 H441 0.9500 .
C442 C443 1.369(9) .
C442 H442 0.9500 .
C443 C444 1.355(9) .
C443 H443 0.9500 .
C444 C445 1.436(9) .
C444 H444 0.9500 .
C445 C451 1.436(8) .
C445 C446 1.453(8) .
C446 C452 1.403(8) .
C452 C926 1.483(8) 2_655
N511 C516 1.305(9) .
N511 C512 1.347(9) .
C512 C513 1.388(10) .
C512 C523 1.421(10) .
C513 C514 1.418(13) .
C513 H513 0.9500 .
C514 C515 1.387(14) .
C514 H514 0.9500 .
C515 C516 1.423(12) .
C515 H515 0.9500 .
C516 H516 0.9500 .
N521 C525 1.336(8) .
N521 N522 1.368(7) .
N521 C526 1.452(8) .
N522 C523 1.345(8) .
C523 C524 1.400(11) .
C524 C525 1.427(10) .
C524 H524 0.9500 .
C525 H525 0.9500 .
C526 C551 1.510(9) .
C526 H52A 0.9900 .
C526 H52B 0.9900 .
C531 C532 1.385(11) .
C531 C536 1.413(9) .
C531 H531 0.9500 .
C532 C533 1.420(11) .
C532 H532 0.9500 .
C533 C534 1.424(11) .
C533 H533 0.9500 .
C534 C535 1.406(9) .
C534 H534 0.9500 .
C535 C631 1.391(9) 2_655
C535 C536 1.471(10) .
C536 C551 1.410(9) .
C541 C542 1.368(9) .
C541 C546 1.422(9) .
C541 H541 0.9500 .
C542 C543 1.402(10) .
C542 H542 0.9500 .
C543 C544 1.410(9) .
C543 H543 0.9500 .
C544 C545 1.401(8) .
C544 H544 0.9500 .
C545 C551 1.413(8) .
C545 C546 1.454(9) .
C546 C631 1.424(9) 2_655
N611 C612 1.3900 .
N611 C616 1.3900 .
C612 C613 1.3900 .
C612 C623 1.451(8) .
C613 C614 1.3900 .
C613 H613 0.9500 .
C614 C615 1.3900 .
C614 H614 0.9500 .
C615 C616 1.3900 .
C615 H615 0.9500 .
C616 H616 0.9500 .
N621 C625 1.345(8) .
N621 N622 1.375(7) .
N621 C626 1.442(7) .
N622 C623 1.337(8) .
C623 C624 1.394(11) .
C624 C625 1.394(10) .
C624 H624 0.9500 .
C625 H625 0.9500 .
C626 C631 1.527(9) .
C626 H62A 0.9900 .
C626 H62B 0.9900 .
C631 C535 1.391(9) 2_655
C631 C546 1.424(9) 2_655
N711 C716 1.350(8) .
N711 C712 1.360(9) .
C712 C713 1.366(10) .
C712 C723 1.470(10) .
C713 C714 1.375(11) .
C713 H713 0.9500 .
C714 C715 1.344(11) .
C714 H714 0.9500 .
C715 C716 1.388(10) .
C715 H715 0.9500 .
C716 H716 0.9500 .
N721 C725 1.376(9) .
N721 N722 1.432(7) .
N721 C726 1.442(9) .
N722 C723 1.312(8) .
C723 C724 1.398(10) .
C724 C725 1.265(9) .
C724 H724 0.9500 .
C725 H725 0.9500 .
C726 C52V 1.509(16) 2_655
C726 C52W 1.54(3) 2_655
C726 H72A 0.9900 .
C726 H72B 0.9900 .
N811 C816 1.328(7) .
N811 C812 1.333(8) .
C812 C813 1.389(10) .
C812 C823 1.472(9) .
C813 C814 1.377(10) .
C813 H813 0.9500 .
C814 C815 1.415(10) .
C814 H814 0.9500 .
C815 C816 1.340(9) .
C815 H815 0.9500 .
C816 H816 0.9500 .
N821 N822 1.336(6) .
N821 C825 1.344(9) .
N821 C826 1.501(8) .
N822 C823 1.369(8) .
C823 C824 1.384(10) .
C824 C825 1.294(10) .
C824 H824 0.9500 .
C825 H825 0.9500 .
C826 C51V 1.501(12) .
C826 C51W 1.67(3) .
C826 H82A 0.9900 .
C826 H82B 0.9900 .
C31V C32V 1.3900 .
C31V C36V 1.3900 .
C31V H31V 0.9500 .
C32V C33V 1.3900 .
C32V H32V 0.9500 .
C33V C34V 1.3900 .
C33V H33V 0.9500 .
C34V C35V 1.3900 .
C34V H34V 0.9500 .
C35V C36V 1.3900 .
C35V C52V 1.421(12) .
C36V C51V 1.414(9) .
C41V C42V 1.3900 .
C41V C46V 1.3900 .
C41V H41V 0.9500 .
C42V C43V 1.3900 .
C42V H42V 0.9500 .
C43V C44V 1.3900 .
C43V H43V 0.9500 .
C44V C45V 1.3900 .
C44V H44V 0.9500 .
C45V C46V 1.3900 .
C45V C51V 1.403(10) .
C46V C52V 1.423(12) .
C52V C726 1.509(16) 2_655
C31W C32W 1.3900 .
C31W C36W 1.3900 .
C31W H31W 0.9500 .
C32W C33W 1.3900 .
C32W H32W 0.9500 .
C33W C34W 1.3900 .
C33W H33W 0.9500 .
C34W C35W 1.3900 .
C34W H34W 0.9500 .
C35W C36W 1.3900 .
C35W C52W 1.420(18) .
C36W C51W 1.429(18) .
C41W C42W 1.3900 .
C41W C46W 1.3900 .
C41W H41W 0.9500 .
C42W C43W 1.3900 .
C42W H42W 0.9500 .
C43W C44W 1.3900 .
C43W H43W 0.9500 .
C44W C45W 1.3900 .
C44W H44W 0.9500 .
C45W C46W 1.3900 .
C45W C51W 1.416(18) .
C46W C52W 1.414(18) .
C52W C726 1.54(3) 2_655
N911 C912 1.326(8) .
N911 C916 1.327(9) .
C912 C913 1.384(10) .
C912 C923 1.440(9) .
C913 C914 1.309(11) .
C913 H913 0.9500 .
C914 C915 1.486(14) .
C914 H914 0.9500 .
C915 C916 1.320(11) .
C915 H915 0.9500 .
C916 H916 0.9500 .
N921 N922 1.318(6) .
N921 C925 1.334(7) .
N921 C926 1.466(8) .
N922 C923 1.411(8) .
C923 C924 1.368(9) .
C924 C925 1.347(9) .
C924 H924 0.9500 .
C925 H925 0.9500 .
C926 C452 1.483(8) 2_655
C926 H92A 0.9900 .
C926 H92B 0.9900 .
F11 B11 1.370(3) .
F12 B11 1.371(3) .
F13 B11 1.373(3) .
F14 B11 1.375(3) .
F21 B21 1.398(14) .
F22 B21 1.334(12) .
F23 B21 1.385(13) .
F24 B21 1.341(13) .
F31 B31 1.422(8) .
F32 B31 1.395(9) .
F33 B31 1.342(9) .
F34 B31 1.362(8) .
F41 B41 1.390(12) .
F42 B41 1.332(12) .
F43 B41 1.375(11) .
F44 B41 1.330(12) .
F51 B51 1.36(3) .
F52 B51 1.26(3) .
F53 B51 1.34(3) .
F54 B51 1.33(3) .
O1S N1S 1.210(9) .
O2S N1S 1.253(10) .
N1S C1S 1.397(11) .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
O3S N2S 1.196(10) .
O4S N2S 1.268(10) .
N2S C2S 1.401(11) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
O5S N3S 1.211(14) .
O6S N3S 1.212(12) .
N3S C3S 1.426(14) .
C3S H3S1 0.9800 .
C3S H3S2 0.9800 .
C3S H3S3 0.9800 .
O7S N4S 1.185(6) .
O8S N4S 1.201(6) .
N4S C4S 1.448(9) .
C4S H4S1 0.9800 .
C4S H4S2 0.9800 .
C4S H4S3 0.9800 .
O9S N5S 1.192(14) .
O10S N5S 1.283(14) .
N5S C5S 1.336(15) .
C5S H5S1 0.9800 .
C5S H5S2 0.9800 .
C5S H5S3 0.9800 .
O11S N6S 1.163(6) .
O12S N6S 1.231(6) .
N6S C6S 1.468(8) .
C6S H6S1 0.9800 .
C6S H6S2 0.9800 .
C6S H6S3 0.9800 .
O13S N7S 1.212(7) .
O14S N7S 1.188(6) .
N7S C7S 1.452(7) .
C7S H7S1 0.9800 .
C7S H7S2 0.9800 .
C7S H7S3 0.9800 .
O15S N8S 1.162(9) .
O16S N8S 1.180(9) .
N8S C8S 1.412(12) .
C8S H8S1 0.9800 .
C8S H8S2 0.9800 .
C8S H8S3 0.9800 .
O17S N9S 1.212(9) .
O18S N9S 1.224(9) .
N9S C9S 1.432(11) .
C9S H9S1 0.9800 .
C9S H9S2 0.9800 .
C9S H9S3 0.9800 .
O19S N10S 1.180(10) .
O20S N10S 1.233(10) .
N10S C10S 1.436(11) .
C10S H10A 0.9800 .
C10S H10B 0.9800 .
C10S H10C 0.9800 .
O21S N11S 1.200(12) .
O22S N11S 1.154(11) .
N11S C11S 1.397(13) .
C11S H11A 0.9800 .
C11S H11B 0.9800 .
C11S H11C 0.9800 .
O23S N12S 1.266(13) .
O24S N12S 1.241(15) .
N12S C12S 1.354(13) .
C12S H12C 0.9800 .
C12S H12D 0.9800 .
C12S H12E 0.9800 .
O25S C13S 1.444(13) .
O25S C15S 1.468(13) .
C13S C14S 1.517(13) .
C13S H13A 0.9900 .
C13S H13B 0.9900 .
C14S H14A 0.9800 .
C14S H14B 0.9800 .
C14S H14C 0.9800 .
C15S C16S 1.531(14) .
C15S H15A 0.9900 .
C15S H15B 0.9900 .
C16S H16A 0.9800 .
C16S H16B 0.9800 .
C16S H16C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N211 Zn1 N111 C116 -136.5(8) . .
N311 Zn1 N111 C116 82.9(4) . .
N322 Zn1 N111 C116 5.4(5) . .
N222 Zn1 N111 C116 -96.1(4) . .
N122 Zn1 N111 C116 176.3(5) . .
N211 Zn1 N111 C112 40.2(10) . .
N311 Zn1 N111 C112 -100.5(4) . .
N322 Zn1 N111 C112 -178.0(4) . .
N222 Zn1 N111 C112 80.5(4) . .
N122 Zn1 N111 C112 -7.1(4) . .
C116 N111 C112 C113 0.6(9) . .
Zn1 N111 C112 C113 -176.3(5) . .
C116 N111 C112 C123 -179.6(5) . .
Zn1 N111 C112 C123 3.5(7) . .
N111 C112 C113 C114 -1.0(11) . .
C123 C112 C113 C114 179.2(7) . .
C112 C113 C114 C115 0.8(12) . .
C113 C114 C115 C116 -0.4(11) . .
C114 C115 C116 N111 0.1(10) . .
C112 N111 C116 C115 -0.2(9) . .
Zn1 N111 C116 C115 176.5(5) . .
C125 N121 N122 C123 0.1(8) . .
C126 N121 N122 C123 -177.4(5) . .
C125 N121 N122 Zn1 -158.2(7) . .
C126 N121 N122 Zn1 24.2(10) . .
N211 Zn1 N122 N121 -3.2(7) . .
N111 Zn1 N122 N121 167.4(7) . .
N311 Zn1 N122 N121 -99.1(7) . .
N322 Zn1 N122 N121 -136.2(9) . .
N222 Zn1 N122 N121 73.8(7) . .
N211 Zn1 N122 C123 -160.9(4) . .
N111 Zn1 N122 C123 9.6(4) . .
N311 Zn1 N122 C123 103.1(4) . .
N322 Zn1 N122 C123 66.1(11) . .
N222 Zn1 N122 C123 -84.0(4) . .
N121 N122 C123 C124 -0.2(9) . .
Zn1 N122 C123 C124 166.4(7) . .
N121 N122 C123 C112 -178.2(6) . .
Zn1 N122 C123 C112 -11.6(7) . .
C113 C112 C123 N122 -174.0(7) . .
N111 C112 C123 N122 6.2(9) . .
C113 C112 C123 C124 8.4(13) . .
N111 C112 C123 C124 -171.4(9) . .
N122 C123 C124 C125 0.2(12) . .
C112 C123 C124 C125 178.0(8) . .
N122 N121 C125 C124 0.0(12) . .
C126 N121 C125 C124 177.2(8) . .
C123 C124 C125 N121 -0.1(13) . .
C125 N121 C126 C51Y 4.5(11) . .
N122 N121 C126 C51Y -178.5(6) . .
C125 N121 C126 C51X 5.5(12) . .
N122 N121 C126 C51X -177.5(8) . .
C36X C31X C32X C33X 0.0 . .
C31X C32X C33X C34X 0.0 . .
C32X C33X C34X C35X 0.0 . .
C33X C34X C35X C36X 0.0 . .
C33X C34X C35X C52X 179.2(6) . .
C34X C35X C36X C31X 0.0 . .
C52X C35X C36X C31X -179.2(5) . .
C34X C35X C36X C51X 179.6(6) . .
C52X C35X C36X C51X 0.4(8) . .
C32X C31X C36X C35X 0.0 . .
C32X C31X C36X C51X -179.6(6) . .
C46X C41X C42X C43X 0.0 . .
C41X C42X C43X C44X 0.0 . .
C42X C43X C44X C45X 0.0 . .
C43X C44X C45X C46X 0.0 . .
C43X C44X C45X C51X 179.9(6) . .
C44X C45X C46X C41X 0.0 . .
C51X C45X C46X C41X -179.9(6) . .
C44X C45X C46X C52X 179.7(5) . .
C51X C45X C46X C52X -0.2(8) . .
C42X C41X C46X C45X 0.0 . .
C42X C41X C46X C52X -179.7(6) . .
C35X C36X C51X C45X 0.6(12) . .
C31X C36X C51X C45X -179.8(6) . .
C35X C36X C51X C126 172.6(10) . .
C31X C36X C51X C126 -7.8(13) . .
C44X C45X C51X C36X 179.5(6) . .
C46X C45X C51X C36X -0.7(12) . .
C44X C45X C51X C126 7.5(13) . .
C46X C45X C51X C126 -172.6(10) . .
N121 C126 C51X C36X 101.5(10) . .
C51Y C126 C51X C36X -84(5) . .
N121 C126 C51X C45X -86.2(10) . .
C51Y C126 C51X C45X 88(5) . .
C36X C35X C52X C46X -1.3(12) . .
C34X C35X C52X C46X 179.5(6) . .
C36X C35X C52X C176 -174.7(11) . .
C34X C35X C52X C176 6.1(14) . .
C45X C46X C52X C35X 1.2(12) . .
C41X C46X C52X C35X -179.1(6) . .
C45X C46X C52X C176 174.7(10) . .
C41X C46X C52X C176 -5.7(14) . .
C36Y C31Y C32Y C33Y 0.0 . .
C31Y C32Y C33Y C34Y 0.0 . .
C32Y C33Y C34Y C35Y 0.0 . .
C33Y C34Y C35Y C36Y 0.0 . .
C33Y C34Y C35Y C52Y -179.9(5) . .
C34Y C35Y C36Y C31Y 0.0 . .
C52Y C35Y C36Y C31Y 179.9(5) . .
C34Y C35Y C36Y C51Y -179.3(5) . .
C52Y C35Y C36Y C51Y 0.6(7) . .
C32Y C31Y C36Y C35Y 0.0 . .
C32Y C31Y C36Y C51Y 179.3(5) . .
C46Y C41Y C42Y C43Y 0.0 . .
C41Y C42Y C43Y C44Y 0.0 . .
C42Y C43Y C44Y C45Y 0.0 . .
C43Y C44Y C45Y C46Y 0.0 . .
C43Y C44Y C45Y C51Y -180.0(4) . .
C44Y C45Y C46Y C41Y 0.0 . .
C51Y C45Y C46Y C41Y 180.0(5) . .
C44Y C45Y C46Y C52Y 179.3(5) . .
C51Y C45Y C46Y C52Y -0.8(7) . .
C42Y C41Y C46Y C45Y 0.0 . .
C42Y C41Y C46Y C52Y -179.3(5) . .
C35Y C36Y C51Y C45Y -1.1(9) . .
C31Y C36Y C51Y C45Y 179.6(4) . .
C35Y C36Y C51Y C126 -179.7(6) . .
C31Y C36Y C51Y C126 1.0(9) . .
C46Y C45Y C51Y C36Y 1.2(9) . .
C44Y C45Y C51Y C36Y -178.8(5) . .
C46Y C45Y C51Y C126 179.8(6) . .
C44Y C45Y C51Y C126 -0.3(9) . .
N121 C126 C51Y C36Y 81.9(8) . .
C51X C126 C51Y C36Y 76(5) . .
N121 C126 C51Y C45Y -96.7(8) . .
C51X C126 C51Y C45Y -103(6) . .
C45Y C46Y C52Y C35Y 0.2(9) . .
C41Y C46Y C52Y C35Y 179.5(4) . .
C45Y C46Y C52Y C176 -167.6(7) . .
C41Y C46Y C52Y C176 11.7(10) . .
C34Y C35Y C52Y C46Y 179.7(5) . .
C36Y C35Y C52Y C46Y -0.1(9) . .
C34Y C35Y C52Y C176 -12.1(10) . .
C36Y C35Y C52Y C176 168.0(7) . .
N511 Zn2 N161 C166 80.4(5) . .
N411 Zn2 N161 C166 -140.0(17) . .
N522 Zn2 N161 C166 4.0(5) . .
N413 Zn2 N161 C166 -92.7(5) . .
N172 Zn2 N161 C166 178.6(6) . .
N511 Zn2 N161 C162 -101.6(5) . .
N411 Zn2 N161 C162 38(2) . .
N522 Zn2 N161 C162 -178.0(5) . .
N413 Zn2 N161 C162 85.4(5) . .
N172 Zn2 N161 C162 -3.4(4) . .
C166 N161 C162 C163 -0.4(9) . .
Zn2 N161 C162 C163 -178.7(5) . .
C166 N161 C162 C173 176.9(6) . .
Zn2 N161 C162 C173 -1.4(8) . .
N161 C162 C163 C164 -1.1(11) . .
C173 C162 C163 C164 -178.3(7) . .
C162 C163 C164 C165 -0.6(12) . .
C163 C164 C165 C166 3.7(12) . .
C162 N161 C166 C165 3.9(10) . .
Zn2 N161 C166 C165 -178.1(5) . .
C164 C165 C166 N161 -5.6(11) . .
C175 N171 N172 C173 -1.0(8) . .
C176 N171 N172 C173 -173.3(6) . .
C175 N171 N172 Zn2 -162.5(6) . .
C176 N171 N172 Zn2 25.1(10) . .
N161 Zn2 N172 C173 8.2(5) . .
N511 Zn2 N172 C173 96.9(5) . .
N411 Zn2 N172 C173 -167.2(5) . .
N522 Zn2 N172 C173 38.1(13) . .
N413 Zn2 N172 C173 -90.5(5) . .
N161 Zn2 N172 N171 169.0(7) . .
N511 Zn2 N172 N171 -102.2(7) . .
N411 Zn2 N172 N171 -6.4(7) . .
N522 Zn2 N172 N171 -161.1(9) . .
N413 Zn2 N172 N171 70.3(7) . .
N171 N172 C173 C174 0.0(8) . .
Zn2 N172 C173 C174 166.9(5) . .
N171 N172 C173 C162 -178.5(6) . .
Zn2 N172 C173 C162 -11.5(8) . .
N161 C162 C173 N172 9.1(10) . .
C163 C162 C173 N172 -173.5(7) . .
N161 C162 C173 C174 -168.8(8) . .
C163 C162 C173 C174 8.5(13) . .
N172 C173 C174 C175 0.9(9) . .
C162 C173 C174 C175 179.0(8) . .
N172 N171 C175 C174 1.5(9) . .
C176 N171 C175 C174 173.2(7) . .
C173 C174 C175 N171 -1.5(10) . .
C175 N171 C176 C52X 31.4(14) . .
N172 N171 C176 C52X -157.8(9) . .
C175 N171 C176 C52Y 27.1(11) . .
N172 N171 C176 C52Y -162.1(7) . .
C35X C52X C176 N171 66.2(13) . .
C46X C52X C176 N171 -107.7(10) . .
C35X C52X C176 C52Y 84(4) . .
C46X C52X C176 C52Y -90(4) . .
C46Y C52Y C176 N171 -99.3(9) . .
C35Y C52Y C176 N171 92.8(9) . .
C46Y C52Y C176 C52X 97(4) . .
C35Y C52Y C176 C52X -71(4) . .
N111 Zn1 N211 C216 -146.9(7) . .
N311 Zn1 N211 C216 -6.4(5) . .
N322 Zn1 N211 C216 71.0(5) . .
N222 Zn1 N211 C216 171.5(5) . .
N122 Zn1 N211 C216 -101.0(5) . .
N111 Zn1 N211 C212 32.0(10) . .
N311 Zn1 N211 C212 172.5(4) . .
N322 Zn1 N211 C212 -110.1(4) . .
N222 Zn1 N211 C212 -9.6(4) . .
N122 Zn1 N211 C212 77.9(4) . .
C216 N211 C212 C213 3.8(8) . .
Zn1 N211 C212 C213 -175.2(5) . .
C216 N211 C212 C223 -177.0(5) . .
Zn1 N211 C212 C223 4.0(6) . .
N211 C212 C213 C214 -5.5(10) . .
C223 C212 C213 C214 175.5(6) . .
C212 C213 C214 C215 4.7(11) . .
C213 C214 C215 C216 -2.4(12) . .
C212 N211 C216 C215 -1.4(9) . .
Zn1 N211 C216 C215 177.5(5) . .
C214 C215 C216 N211 0.7(11) . .
C225 N221 N222 C223 0.9(6) . .
C226 N221 N222 C223 -176.6(5) . .
C225 N221 N222 Zn1 -154.3(5) . .
C226 N221 N222 Zn1 28.2(8) . .
N211 Zn1 N222 N221 168.1(6) . .
N111 Zn1 N222 N221 -3.4(6) . .
N311 Zn1 N222 N221 -176.0(10) . .
N322 Zn1 N222 N221 -100.6(6) . .
N122 Zn1 N222 N221 73.9(6) . .
N211 Zn1 N222 C223 13.7(3) . .
N111 Zn1 N222 C223 -157.7(3) . .
N311 Zn1 N222 C223 29.6(14) . .
N322 Zn1 N222 C223 105.0(3) . .
N122 Zn1 N222 C223 -80.5(4) . .
N221 N222 C223 C224 -0.7(6) . .
Zn1 N222 C223 C224 163.2(4) . .
N221 N222 C223 C212 179.2(5) . .
Zn1 N222 C223 C212 -16.8(6) . .
C213 C212 C223 N222 -171.5(6) . .
N211 C212 C223 N222 9.4(7) . .
C213 C212 C223 C224 8.5(10) . .
N211 C212 C223 C224 -170.6(6) . .
N222 C223 C224 C225 0.3(7) . .
C212 C223 C224 C225 -179.7(6) . .
N222 N221 C225 C224 -0.8(8) . .
C226 N221 C225 C224 176.5(6) . .
C223 C224 C225 N221 0.3(8) . .
C225 N221 C226 C251 -6.6(9) . .
N222 N221 C226 C251 170.4(5) . .
C236 C231 C232 C233 3.2(15) . .
C231 C232 C233 C234 -5.6(17) . .
C232 C233 C234 C235 5.7(16) . .
C233 C234 C235 C252 176.1(8) . .
C233 C234 C235 C236 -3.4(11) . .
C232 C231 C236 C251 -179.5(8) . .
C232 C231 C236 C235 -1.0(11) . .
C252 C235 C236 C251 -0.1(9) . .
C234 C235 C236 C251 179.5(6) . .
C252 C235 C236 C231 -178.6(6) . .
C234 C235 C236 C231 0.9(8) . .
C246 C241 C242 C243 1.0(10) . .
C241 C242 C243 C244 -1.1(11) . .
C242 C243 C244 C245 0.2(10) . .
C243 C244 C245 C251 178.5(6) . .
C243 C244 C245 C246 0.9(8) . .
C242 C241 C246 C245 0.1(8) . .
C242 C241 C246 C252 -179.1(6) . .
C244 C245 C246 C241 -1.0(8) . .
C251 C245 C246 C241 -178.7(5) . .
C244 C245 C246 C252 178.3(5) . .
C251 C245 C246 C252 0.6(8) . .
C231 C236 C251 C245 172.6(6) . .
C235 C236 C251 C245 -5.8(8) . .
C231 C236 C251 C226 -6.0(9) . .
C235 C236 C251 C226 175.6(5) . .
C244 C245 C251 C236 -172.1(5) . .
C246 C245 C251 C236 5.5(8) . .
C244 C245 C251 C226 6.5(8) . .
C246 C245 C251 C226 -175.9(5) . .
N221 C226 C251 C236 95.5(6) . .
N221 C226 C251 C245 -83.2(6) . .
C234 C235 C252 C246 -173.4(6) . .
C236 C235 C252 C246 6.2(8) . .
C234 C235 C252 C276 5.6(9) . .
C236 C235 C252 C276 -174.9(5) . .
C241 C246 C252 C235 172.8(5) . .
C245 C246 C252 C235 -6.4(8) . .
C241 C246 C252 C276 -6.1(8) . .
C245 C246 C252 C276 174.6(5) . .
N811 Zn4 N261 C266 146.3(7) . .
N911 Zn4 N261 C266 4.5(5) . .
N922 Zn4 N261 C266 -73.5(5) . .
N272 Zn4 N261 C266 -172.8(5) . .
N822 Zn4 N261 C266 98.8(5) . .
N811 Zn4 N261 C262 -31.4(10) . .
N911 Zn4 N261 C262 -173.2(4) . .
N922 Zn4 N261 C262 108.8(4) . .
N272 Zn4 N261 C262 9.4(4) . .
N822 Zn4 N261 C262 -78.9(4) . .
C266 N261 C262 C263 -2.6(9) . .
Zn4 N261 C262 C263 175.2(5) . .
C266 N261 C262 C273 178.6(5) . .
Zn4 N261 C262 C273 -3.6(6) . .
N261 C262 C263 C264 4.3(10) . .
C273 C262 C263 C264 -177.0(6) . .
C262 C263 C264 C265 -3.7(11) . .
C263 C264 C265 C266 1.6(11) . .
C262 N261 C266 C265 0.3(9) . .
Zn4 N261 C266 C265 -177.3(5) . .
C264 C265 C266 N261 0.0(10) . .
C275 N271 N272 C273 -2.7(7) . .
C276 N271 N272 C273 177.6(5) . .
C275 N271 N272 Zn4 153.6(5) . .
C276 N271 N272 Zn4 -26.2(8) . .
N261 Zn4 N272 N271 -169.5(6) . .
N811 Zn4 N272 N271 1.5(6) . .
N911 Zn4 N272 N271 171.4(11) . .
N922 Zn4 N272 N271 98.7(5) . .
N822 Zn4 N272 N271 -75.6(5) . .
N261 Zn4 N272 C273 -14.3(4) . .
N811 Zn4 N272 C273 156.7(4) . .
N911 Zn4 N272 C273 -33.4(15) . .
N922 Zn4 N272 C273 -106.0(4) . .
N822 Zn4 N272 C273 79.6(4) . .
N271 N272 C273 C274 2.9(7) . .
Zn4 N272 C273 C274 -160.9(5) . .
N271 N272 C273 C262 -178.7(5) . .
Zn4 N272 C273 C262 17.5(6) . .
C263 C262 C273 N272 171.1(6) . .
N261 C262 C273 N272 -10.0(8) . .
C263 C262 C273 C274 -10.8(11) . .
N261 C262 C273 C274 168.0(7) . .
N272 C273 C274 C275 -2.0(8) . .
C262 C273 C274 C275 179.9(7) . .
C273 C274 C275 N271 0.2(8) . .
N272 N271 C275 C274 1.5(8) . .
C276 N271 C275 C274 -178.7(6) . .
N272 N271 C276 C252 -172.8(5) . .
C275 N271 C276 C252 7.5(9) . .
C235 C252 C276 N271 -95.7(7) . .
C246 C252 C276 N271 83.3(6) . .
N211 Zn1 N311 C312 99.6(3) . .
N111 Zn1 N311 C312 -88.6(3) . .
N322 Zn1 N311 C312 7.1(3) . .
N222 Zn1 N311 C312 84.1(13) . .
N122 Zn1 N311 C312 -166.2(3) . .
N211 Zn1 N311 C316 -87.3(3) . .
N111 Zn1 N311 C316 84.6(3) . .
N322 Zn1 N311 C316 -179.8(3) . .
N222 Zn1 N311 C316 -102.8(12) . .
N122 Zn1 N311 C316 6.9(3) . .
C316 N311 C312 C313 0.0 . .
Zn1 N311 C312 C313 173.5(3) . .
C316 N311 C312 C323 -179.5(5) . .
Zn1 N311 C312 C323 -6.0(4) . .
N311 C312 C313 C314 0.0 . .
C323 C312 C313 C314 179.5(5) . .
C312 C313 C314 C315 0.0 . .
C313 C314 C315 C316 0.0 . .
C314 C315 C316 N311 0.0 . .
C312 N311 C316 C315 0.0 . .
Zn1 N311 C316 C315 -172.8(3) . .
C325 N321 N322 C323 4.1(6) . .
C326 N321 N322 C323 179.1(5) . .
C325 N321 N322 Zn1 177.7(5) . .
C326 N321 N322 Zn1 -7.3(9) . .
N211 Zn1 N322 N321 84.7(6) . .
N111 Zn1 N322 N321 -87.4(6) . .
N311 Zn1 N322 N321 179.7(6) . .
N222 Zn1 N322 N321 7.1(6) . .
N122 Zn1 N322 N321 -142.3(9) . .
N211 Zn1 N322 C323 -102.0(4) . .
N111 Zn1 N322 C323 85.9(4) . .
N311 Zn1 N322 C323 -7.0(4) . .
N222 Zn1 N322 C323 -179.6(4) . .
N122 Zn1 N322 C323 31.0(12) . .
N321 N322 C323 C324 -4.5(6) . .
Zn1 N322 C323 C324 179.7(4) . .
N321 N322 C323 C312 -177.8(5) . .
Zn1 N322 C323 C312 6.4(6) . .
C313 C312 C323 C324 8.2(9) . .
N311 C312 C323 C324 -172.3(6) . .
C313 C312 C323 N322 -179.9(4) . .
N311 C312 C323 N322 -0.4(7) . .
N322 C323 C324 C325 3.1(7) . .
C312 C323 C324 C325 175.6(6) . .
N322 N321 C325 C324 -2.3(7) . .
C326 N321 C325 C324 -177.0(5) . .
C323 C324 C325 N321 -0.5(7) . .
N322 N321 C326 C351 -141.0(5) . .
C325 N321 C326 C351 33.1(8) . .
C336 C331 C332 C333 0.1(11) . .
C331 C332 C333 C334 2.1(11) . .
C332 C333 C334 C335 -2.5(11) . .
C333 C334 C335 C352 178.5(7) . .
C333 C334 C335 C336 0.7(10) . .
C332 C331 C336 C335 -1.9(9) . .
C332 C331 C336 C351 177.2(6) . .
C352 C335 C336 C331 -176.3(6) . .
C334 C335 C336 C331 1.5(8) . .
C352 C335 C336 C351 4.6(8) . .
C334 C335 C336 C351 -177.6(5) . .
C346 C341 C342 C343 2.5(10) . .
C341 C342 C343 C344 -0.2(10) . .
C342 C343 C344 C345 -2.2(9) . .
C343 C344 C345 C351 -178.3(6) . .
C343 C344 C345 C346 2.2(8) . .
C351 C345 C346 C352 -1.1(8) . .
C344 C345 C346 C352 178.4(5) . .
C351 C345 C346 C341 -179.5(5) . .
C344 C345 C346 C341 0.0(7) . .
C342 C341 C346 C352 179.4(6) . .
C342 C341 C346 C345 -2.4(9) . .
C346 C345 C351 C336 2.0(8) . .
C344 C345 C351 C336 -177.5(5) . .
C346 C345 C351 C326 -179.8(5) . .
C344 C345 C351 C326 0.8(9) . .
C331 C336 C351 C345 177.3(6) . .
C335 C336 C351 C345 -3.6(8) . .
C331 C336 C351 C326 -1.1(8) . .
C335 C336 C351 C326 178.0(5) . .
N321 C326 C351 C345 -111.1(6) . .
N321 C326 C351 C336 67.2(6) . .
C334 C335 C352 C346 178.4(6) . .
C336 C335 C352 C346 -3.9(9) . .
C334 C335 C352 C376 -1.1(9) . .
C336 C335 C352 C376 176.6(5) . .
C345 C346 C352 C335 2.1(8) . .
C341 C346 C352 C335 -179.7(5) . .
C345 C346 C352 C376 -178.4(5) . .
C341 C346 C352 C376 -0.1(8) . .
N711 Zn3 N361 C366 -131.4(15) . .
N611 Zn3 N361 C366 8.9(6) . .
N372 Zn3 N361 C366 -178.6(7) . .
N622 Zn3 N361 C366 86.1(6) . .
N722 Zn3 N361 C366 -89.5(6) . .
N711 Zn3 N361 C362 50.8(18) . .
N611 Zn3 N361 C362 -168.9(5) . .
N372 Zn3 N361 C362 3.6(4) . .
N622 Zn3 N361 C362 -91.7(5) . .
N722 Zn3 N361 C362 92.7(5) . .
C366 N361 C362 C363 1.6(10) . .
Zn3 N361 C362 C363 179.5(5) . .
C366 N361 C362 C373 -179.3(7) . .
Zn3 N361 C362 C373 -1.4(7) . .
N361 C362 C363 C364 -2.2(12) . .
C373 C362 C363 C364 178.7(8) . .
C362 C363 C364 C365 3.5(14) . .
C363 C364 C365 C366 -4.1(16) . .
C362 N361 C366 C365 -2.1(12) . .
Zn3 N361 C366 C365 -179.8(6) . .
C364 C365 C366 N361 3.4(15) . .
C375 N371 N372 C373 -2.9(7) . .
C376 N371 N372 C373 -178.5(5) . .
C375 N371 N372 Zn3 166.3(5) . .
C376 N371 N372 Zn3 -9.3(9) . .
N711 Zn3 N372 C373 -179.5(4) . .
N611 Zn3 N372 C373 33.9(11) . .
N361 Zn3 N372 C373 -5.5(4) . .
N622 Zn3 N372 C373 84.0(4) . .
N722 Zn3 N372 C373 -104.2(4) . .
N711 Zn3 N372 N371 11.8(6) . .
N611 Zn3 N372 N371 -134.7(9) . .
N361 Zn3 N372 N371 -174.1(7) . .
N622 Zn3 N372 N371 -84.6(6) . .
N722 Zn3 N372 N371 87.2(6) . .
N371 N372 C373 C374 -0.7(7) . .
Zn3 N372 C373 C374 -173.1(4) . .
N371 N372 C373 C362 179.2(6) . .
Zn3 N372 C373 C362 6.7(7) . .
N361 C362 C373 N372 -3.8(9) . .
C363 C362 C373 N372 175.3(6) . .
N361 C362 C373 C374 176.1(6) . .
C363 C362 C373 C374 -4.8(11) . .
N372 C373 C374 C375 3.9(8) . .
C362 C373 C374 C375 -176.0(7) . .
C373 C374 C375 N371 -5.4(8) . .
N372 N371 C375 C374 5.4(7) . .
C376 N371 C375 C374 -179.3(6) . .
N372 N371 C376 C352 -155.0(5) . .
C375 N371 C376 C352 30.2(9) . .
C335 C352 C376 N371 80.5(7) . .
C346 C352 C376 N371 -99.0(6) . .
N161 Zn2 N411 C416 -129.1(17) . .
N511 Zn2 N411 C416 10.3(7) . .
N522 Zn2 N411 C416 86.8(7) . .
N413 Zn2 N411 C416 -177.4(7) . .
N172 Zn2 N411 C416 -88.6(7) . .
N161 Zn2 N411 C412 50(2) . .
N511 Zn2 N411 C412 -170.5(5) . .
N522 Zn2 N411 C412 -94.0(5) . .
N413 Zn2 N411 C412 1.8(5) . .
N172 Zn2 N411 C412 90.6(5) . .
C416 N411 C412 C413 0.8(11) . .
Zn2 N411 C412 C413 -178.5(6) . .
C416 N411 C412 C423 -179.6(7) . .
Zn2 N411 C412 C423 1.1(8) . .
N411 C412 C413 C414 -2.0(13) . .
C423 C412 C413 C414 178.4(9) . .
C412 C413 C414 C415 2.4(15) . .
C413 C414 C415 C416 -1.6(16) . .
C412 N411 C416 C415 0.0(13) . .
Zn2 N411 C416 C415 179.2(7) . .
C414 C415 C416 N411 0.4(15) . .
C425 N412 N413 C423 1.3(7) . .
C426 N412 N413 C423 180.0(5) . .
C425 N412 N413 Zn2 168.3(5) . .
C426 N412 N413 Zn2 -13.0(9) . .
N161 Zn2 N413 C423 -179.5(4) . .
N511 Zn2 N413 C423 36.8(12) . .
N411 Zn2 N413 C423 -4.7(4) . .
N522 Zn2 N413 C423 84.5(4) . .
N172 Zn2 N413 C423 -104.0(4) . .
N161 Zn2 N413 N412 14.0(6) . .
N511 Zn2 N413 N412 -129.6(10) . .
N411 Zn2 N413 N412 -171.2(6) . .
N522 Zn2 N413 N412 -81.9(6) . .
N172 Zn2 N413 N412 89.6(6) . .
N412 N413 C423 C424 0.6(7) . .
Zn2 N413 C423 C424 -170.4(5) . .
N412 N413 C423 C412 177.9(6) . .
Zn2 N413 C423 C412 6.9(7) . .
N411 C412 C423 N413 -5.7(10) . .
C413 C412 C423 N413 173.9(7) . .
N411 C412 C423 C424 171.1(7) . .
C413 C412 C423 C424 -9.3(12) . .
N413 C423 C424 C425 -2.1(8) . .
C412 C423 C424 C425 -179.0(7) . .
N413 N412 C425 C424 -2.6(7) . .
C426 N412 C425 C424 178.7(6) . .
C423 C424 C425 N412 2.7(7) . .
N413 N412 C426 C451 -152.6(5) . .
C425 N412 C426 C451 25.9(8) . .
C436 C431 C432 C433 -0.5(12) . .
C431 C432 C433 C434 0.7(13) . .
C432 C433 C434 C435 2.1(11) . .
C433 C434 C435 C436 -5.3(9) . .
C433 C434 C435 C452 179.3(6) . .
C434 C435 C436 C451 -175.6(6) . .
C452 C435 C436 C451 -0.1(9) . .
C434 C435 C436 C431 5.5(9) . .
C452 C435 C436 C431 -179.0(6) . .
C432 C431 C436 C435 -2.6(10) . .
C432 C431 C436 C451 178.5(7) . .
C446 C441 C442 C443 3.2(10) . .
C441 C442 C443 C444 -1.1(11) . .
C442 C443 C444 C445 -2.3(11) . .
C443 C444 C445 C451 -177.5(6) . .
C443 C444 C445 C446 3.6(10) . .
C442 C441 C446 C452 178.8(6) . .
C442 C441 C446 C445 -1.7(9) . .
C444 C445 C446 C452 178.0(6) . .
C451 C445 C446 C452 -1.0(8) . .
C444 C445 C446 C441 -1.5(8) . .
C451 C445 C446 C441 179.5(5) . .
C435 C436 C451 C445 -1.1(9) . .
C431 C436 C451 C445 177.7(6) . .
C435 C436 C451 C426 178.2(6) . .
C431 C436 C451 C426 -2.9(9) . .
C444 C445 C451 C436 -177.2(6) . .
C446 C445 C451 C436 1.7(8) . .
C444 C445 C451 C426 3.4(9) . .
C446 C445 C451 C426 -177.7(5) . .
N412 C426 C451 C436 81.1(7) . .
N412 C426 C451 C445 -99.5(6) . .
C441 C446 C452 C435 179.2(6) . .
C445 C446 C452 C435 -0.3(8) . .
C441 C446 C452 C926 -1.3(9) . 2_655
C445 C446 C452 C926 179.2(5) . 2_655
C436 C435 C452 C446 0.9(8) . .
C434 C435 C452 C446 176.4(5) . .
C436 C435 C452 C926 -178.6(5) . 2_655
C434 C435 C452 C926 -3.1(8) . 2_655
N161 Zn2 N511 C516 84.3(7) . .
N411 Zn2 N511 C516 -91.3(7) . .
N522 Zn2 N511 C516 179.2(7) . .
N413 Zn2 N511 C516 -131.6(11) . .
N172 Zn2 N511 C516 8.7(7) . .
N161 Zn2 N511 C512 -98.5(5) . .
N411 Zn2 N511 C512 85.9(5) . .
N522 Zn2 N511 C512 -3.6(5) . .
N413 Zn2 N511 C512 45.6(12) . .
N172 Zn2 N511 C512 -174.0(5) . .
C516 N511 C512 C513 -8.3(12) . .
Zn2 N511 C512 C513 174.4(6) . .
C516 N511 C512 C523 -177.0(7) . .
Zn2 N511 C512 C523 5.8(9) . .
N511 C512 C513 C514 5.2(13) . .
C523 C512 C513 C514 173.3(9) . .
C512 C513 C514 C515 -0.2(16) . .
C513 C514 C515 C516 -1.9(17) . .
C512 N511 C516 C515 6.2(14) . .
Zn2 N511 C516 C515 -176.8(7) . .
C514 C515 C516 N511 -1.0(16) . .
C525 N521 N522 C523 5.7(7) . .
C526 N521 N522 C523 -179.1(6) . .
C525 N521 N522 Zn2 -172.2(6) . .
C526 N521 N522 Zn2 3.0(10) . .
N161 Zn2 N522 C523 90.5(5) . .
N511 Zn2 N522 C523 0.9(4) . .
N411 Zn2 N522 C523 -93.5(5) . .
N413 Zn2 N522 C523 -170.2(5) . .
N172 Zn2 N522 C523 61.5(13) . .
N161 Zn2 N522 N521 -91.7(7) . .
N511 Zn2 N522 N521 178.7(7) . .
N411 Zn2 N522 N521 84.3(7) . .
N413 Zn2 N522 N521 7.6(7) . .
N172 Zn2 N522 N521 -120.6(11) . .
N521 N522 C523 C524 -4.2(8) . .
Zn2 N522 C523 C524 174.5(5) . .
N521 N522 C523 C512 -176.7(6) . .
Zn2 N522 C523 C512 1.9(8) . .
N511 C512 C523 N522 -5.2(10) . .
C513 C512 C523 N522 -173.8(8) . .
N511 C512 C523 C524 -176.4(8) . .
C513 C512 C523 C524 15.1(13) . .
N522 C523 C524 C525 1.3(9) . .
C512 C523 C524 C525 173.1(7) . .
N522 N521 C525 C524 -4.9(9) . .
C526 N521 C525 C524 -179.6(7) . .
C523 C524 C525 N521 2.2(9) . .
C525 N521 C526 C551 26.9(10) . .
N522 N521 C526 C551 -147.4(6) . .
C536 C531 C532 C533 -3.6(12) . .
C531 C532 C533 C534 2.7(12) . .
C532 C533 C534 C535 -1.0(11) . .
C533 C534 C535 C631 -179.6(7) . 2_655
C533 C534 C535 C536 0.3(10) . .
C532 C531 C536 C551 -178.7(6) . .
C532 C531 C536 C535 2.7(9) . .
C631 C535 C536 C551 0.1(8) 2_655 .
C534 C535 C536 C551 -179.8(6) . .
C631 C535 C536 C531 178.8(6) 2_655 .
C534 C535 C536 C531 -1.1(9) . .
C546 C541 C542 C543 1.7(10) . .
C541 C542 C543 C544 1.0(10) . .
C542 C543 C544 C545 -3.2(9) . .
C543 C544 C545 C551 -176.9(6) . .
C543 C544 C545 C546 2.5(8) . .
C542 C541 C546 C631 177.6(6) . 2_655
C542 C541 C546 C545 -2.4(8) . .
C544 C545 C546 C541 0.3(8) . .
C551 C545 C546 C541 179.7(5) . .
C544 C545 C546 C631 -179.7(5) . 2_655
C551 C545 C546 C631 -0.3(8) . 2_655
C531 C536 C551 C545 178.8(6) . .
C535 C536 C551 C545 -2.5(8) . .
C531 C536 C551 C526 -4.1(8) . .
C535 C536 C551 C526 174.5(5) . .
C544 C545 C551 C536 -178.0(5) . .
C546 C545 C551 C536 2.6(8) . .
C544 C545 C551 C526 5.1(8) . .
C546 C545 C551 C526 -174.3(5) . .
N521 C526 C551 C536 64.7(7) . .
N521 C526 C551 C545 -118.2(6) . .
N711 Zn3 N611 C612 -96.1(3) . .
N361 Zn3 N611 C612 89.0(3) . .
N372 Zn3 N611 C612 50.8(9) . .
N622 Zn3 N611 C612 -0.7(3) . .
N722 Zn3 N611 C612 -171.5(3) . .
N711 Zn3 N611 C616 81.4(3) . .
N361 Zn3 N611 C616 -93.5(3) . .
N372 Zn3 N611 C616 -131.7(8) . .
N622 Zn3 N611 C616 176.7(3) . .
N722 Zn3 N611 C616 6.0(3) . .
C616 N611 C612 C613 0.0 . .
Zn3 N611 C612 C613 177.6(3) . .
C616 N611 C612 C623 -177.0(5) . .
Zn3 N611 C612 C623 0.6(5) . .
N611 C612 C613 C614 0.0 . .
C623 C612 C613 C614 176.7(6) . .
C612 C613 C614 C615 0.0 . .
C613 C614 C615 C616 0.0 . .
C614 C615 C616 N611 0.0 . .
C612 N611 C616 C615 0.0 . .
Zn3 N611 C616 C615 -177.4(3) . .
C625 N621 N622 C623 5.3(7) . .
C626 N621 N622 C623 -179.4(5) . .
C625 N621 N622 Zn3 -172.5(6) . .
C626 N621 N622 Zn3 2.9(10) . .
N711 Zn3 N622 C623 91.3(5) . .
N611 Zn3 N622 C623 0.8(4) . .
N361 Zn3 N622 C623 -93.6(5) . .
N372 Zn3 N622 C623 -169.9(4) . .
N722 Zn3 N622 C623 61.8(13) . .
N711 Zn3 N622 N621 -91.1(7) . .
N611 Zn3 N622 N621 178.4(7) . .
N361 Zn3 N622 N621 84.0(7) . .
N372 Zn3 N622 N621 7.7(7) . .
N722 Zn3 N622 N621 -120.6(11) . .
N621 N622 C623 C624 -4.6(7) . .
Zn3 N622 C623 C624 173.9(5) . .
N621 N622 C623 C612 -179.3(5) . .
Zn3 N622 C623 C612 -0.7(7) . .
C613 C612 C623 N622 -176.7(5) . .
N611 C612 C623 N622 0.1(8) . .
C613 C612 C623 C624 9.6(10) . .
N611 C612 C623 C624 -173.5(6) . .
N622 C623 C624 C625 2.3(9) . .
C612 C623 C624 C625 176.4(7) . .
N622 N621 C625 C624 -3.9(8) . .
C626 N621 C625 C624 -178.7(6) . .
C623 C624 C625 N621 1.0(8) . .
C625 N621 C626 C631 27.0(9) . .
N622 N621 C626 C631 -147.4(5) . .
N621 C626 C631 C535 64.2(7) . 2_655
N621 C626 C631 C546 -118.0(6) . 2_655
N611 Zn3 N711 C716 77.0(5) . .
N361 Zn3 N711 C716 -142.5(15) . .
N372 Zn3 N711 C716 -96.5(5) . .
N622 Zn3 N711 C716 -0.2(5) . .
N722 Zn3 N711 C716 174.5(5) . .
N611 Zn3 N711 C712 -100.7(5) . .
N361 Zn3 N711 C712 39.7(18) . .
N372 Zn3 N711 C712 85.8(5) . .
N622 Zn3 N711 C712 -178.0(5) . .
N722 Zn3 N711 C712 -3.3(4) . .
C716 N711 C712 C713 -1.0(10) . .
Zn3 N711 C712 C713 176.9(5) . .
C716 N711 C712 C723 -178.3(5) . .
Zn3 N711 C712 C723 -0.4(7) . .
N711 C712 C713 C714 0.8(11) . .
C723 C712 C713 C714 177.9(7) . .
C712 C713 C714 C715 0.2(13) . .
C713 C714 C715 C716 -0.9(13) . .
C712 N711 C716 C715 0.3(9) . .
Zn3 N711 C716 C715 -177.5(5) . .
C714 C715 C716 N711 0.6(11) . .
C725 N721 N722 C723 1.3(7) . .
C726 N721 N722 C723 -173.6(6) . .
C725 N721 N722 Zn3 -160.1(6) . .
C726 N721 N722 Zn3 24.9(9) . .
N711 Zn3 N722 C723 7.0(4) . .
N611 Zn3 N722 C723 96.8(5) . .
N361 Zn3 N722 C723 -167.5(4) . .
N372 Zn3 N722 C723 -91.2(5) . .
N622 Zn3 N722 C723 37.4(14) . .
N711 Zn3 N722 N721 167.1(6) . .
N611 Zn3 N722 N721 -103.1(6) . .
N361 Zn3 N722 N721 -7.4(6) . .
N372 Zn3 N722 N721 68.9(6) . .
N622 Zn3 N722 N721 -162.5(9) . .
N721 N722 C723 C724 -0.4(7) . .
Zn3 N722 C723 C724 166.4(5) . .
N721 N722 C723 C712 -176.3(5) . .
Zn3 N722 C723 C712 -9.5(7) . .
N711 C712 C723 N722 6.8(9) . .
C713 C712 C723 N722 -170.5(6) . .
N711 C712 C723 C724 -168.0(7) . .
C713 C712 C723 C724 14.7(12) . .
N722 C723 C724 C725 -0.6(9) . .
C712 C723 C724 C725 174.5(7) . .
C723 C724 C725 N721 1.4(9) . .
N722 N721 C725 C724 -1.7(8) . .
C726 N721 C725 C724 172.3(7) . .
C725 N721 C726 C52V 23.5(11) . 2_655
N722 N721 C726 C52V -163.1(6) . 2_655
C725 N721 C726 C52W 27.7(13) . 2_655
N722 N721 C726 C52W -158.9(9) . 2_655
N261 Zn4 N811 C816 136.6(8) . .
N911 Zn4 N811 C816 -81.4(5) . .
N922 Zn4 N811 C816 -3.4(5) . .
N272 Zn4 N811 C816 97.2(5) . .
N822 Zn4 N811 C816 -174.4(5) . .
N261 Zn4 N811 C812 -42.6(10) . .
N911 Zn4 N811 C812 99.3(4) . .
N922 Zn4 N811 C812 177.4(4) . .
N272 Zn4 N811 C812 -82.1(4) . .
N822 Zn4 N811 C812 6.3(4) . .
C816 N811 C812 C813 -2.5(9) . .
Zn4 N811 C812 C813 176.8(5) . .
C816 N811 C812 C823 178.4(5) . .
Zn4 N811 C812 C823 -2.3(7) . .
N811 C812 C813 C814 0.8(11) . .
C823 C812 C813 C814 179.8(7) . .
C812 C813 C814 C815 -0.2(11) . .
C813 C814 C815 C816 1.3(11) . .
C812 N811 C816 C815 3.9(9) . .
Zn4 N811 C816 C815 -175.4(5) . .
C814 C815 C816 N811 -3.3(10) . .
C825 N821 N822 C823 1.2(8) . .
C826 N821 N822 C823 178.8(5) . .
C825 N821 N822 Zn4 161.7(7) . .
C826 N821 N822 Zn4 -20.7(10) . .
N261 Zn4 N822 N821 0.5(7) . .
N811 Zn4 N822 N821 -169.1(7) . .
N911 Zn4 N822 N821 97.2(7) . .
N922 Zn4 N822 N821 135.8(9) . .
N272 Zn4 N822 N821 -75.3(7) . .
N261 Zn4 N822 C823 160.2(4) . .
N811 Zn4 N822 C823 -9.4(4) . .
N911 Zn4 N822 C823 -103.1(4) . .
N922 Zn4 N822 C823 -64.5(11) . .
N272 Zn4 N822 C823 84.4(4) . .
N821 N822 C823 C824 -1.3(8) . .
Zn4 N822 C823 C824 -169.2(6) . .
N821 N822 C823 C812 179.5(5) . .
Zn4 N822 C823 C812 11.6(7) . .
N811 C812 C823 N822 -6.9(9) . .
C813 C812 C823 N822 174.0(6) . .
N811 C812 C823 C824 174.1(8) . .
C813 C812 C823 C824 -5.0(12) . .
N822 C823 C824 C825 0.9(11) . .
C812 C823 C824 C825 180.0(8) . .
C823 C824 C825 N821 -0.1(12) . .
N822 N821 C825 C824 -0.7(11) . .
C826 N821 C825 C824 -178.0(8) . .
N822 N821 C826 C51V 177.3(6) . .
C825 N821 C826 C51V -5.7(11) . .
N822 N821 C826 C51W 174.7(8) . .
C825 N821 C826 C51W -8.3(12) . .
C36V C31V C32V C33V 0.0 . .
C31V C32V C33V C34V 0.0 . .
C32V C33V C34V C35V 0.0 . .
C33V C34V C35V C36V 0.0 . .
C33V C34V C35V C52V -179.9(5) . .
C34V C35V C36V C31V 0.0 . .
C52V C35V C36V C31V 179.9(5) . .
C34V C35V C36V C51V -178.6(4) . .
C52V C35V C36V C51V 1.4(7) . .
C32V C31V C36V C35V 0.0 . .
C32V C31V C36V C51V 178.5(4) . .
C46V C41V C42V C43V 0.0 . .
C41V C42V C43V C44V 0.0 . .
C42V C43V C44V C45V 0.0 . .
C43V C44V C45V C46V 0.0 . .
C43V C44V C45V C51V -177.6(6) . .
C44V C45V C46V C41V 0.0 . .
C51V C45V C46V C41V 177.5(6) . .
C44V C45V C46V C52V -179.9(7) . .
C51V C45V C46V C52V -2.4(8) . .
C42V C41V C46V C45V 0.0 . .
C42V C41V C46V C52V 179.9(7) . .
C46V C45V C51V C36V 4.2(9) . .
C44V C45V C51V C36V -178.3(5) . .
C46V C45V C51V C826 -178.3(6) . .
C44V C45V C51V C826 -0.8(9) . .
C35V C36V C51V C45V -3.6(8) . .
C31V C36V C51V C45V 177.9(5) . .
C35V C36V C51V C826 178.9(6) . .
C31V C36V C51V C826 0.4(9) . .
N821 C826 C51V C45V -83.2(8) . .
C51W C826 C51V C45V -63(6) . .
N821 C826 C51V C36V 94.3(8) . .
C51W C826 C51V C36V 115(7) . .
C36V C35V C52V C46V 0.4(10) . .
C34V C35V C52V C46V -179.7(5) . .
C36V C35V C52V C726 167.6(8) . 2_655
C34V C35V C52V C726 -12.5(11) . 2_655
C45V C46V C52V C35V 0.1(10) . .
C41V C46V C52V C35V -179.8(5) . .
C45V C46V C52V C726 -167.8(7) . 2_655
C41V C46V C52V C726 12.3(11) . 2_655
C36W C31W C32W C33W 0.0 . .
C31W C32W C33W C34W 0.0 . .
C32W C33W C34W C35W 0.0 . .
C33W C34W C35W C36W 0.0 . .
C33W C34W C35W C52W 179.2(6) . .
C34W C35W C36W C31W 0.0 . .
C52W C35W C36W C31W -179.3(5) . .
C34W C35W C36W C51W -179.5(5) . .
C52W C35W C36W C51W 1.2(8) . .
C32W C31W C36W C35W 0.0 . .
C32W C31W C36W C51W 179.4(6) . .
C46W C41W C42W C43W 0.0 . .
C41W C42W C43W C44W 0.0 . .
C42W C43W C44W C45W 0.0 . .
C43W C44W C45W C46W 0.0 . .
C43W C44W C45W C51W 179.9(9) . .
C44W C45W C46W C41W 0.0 . .
C51W C45W C46W C41W -179.9(8) . .
C44W C45W C46W C52W 178.7(9) . .
C51W C45W C46W C52W -1.2(9) . .
C42W C41W C46W C45W 0.0 . .
C42W C41W C46W C52W -178.7(9) . .
C44W C45W C51W C36W -179.1(7) . .
C46W C45W C51W C36W 0.8(13) . .
C44W C45W C51W C826 8.4(15) . .
C46W C45W C51W C826 -171.6(10) . .
C35W C36W C51W C45W -0.9(13) . .
C31W C36W C51W C45W 179.7(8) . .
C35W C36W C51W C826 171.4(10) . .
C31W C36W C51W C826 -8.0(13) . .
N821 C826 C51W C45W -99.0(10) . .
C51V C826 C51W C45W 101(7) . .
N821 C826 C51W C36W 87.7(10) . .
C51V C826 C51W C36W -73(6) . .
C45W C46W C52W C35W 2.0(14) . .
C41W C46W C52W C35W -179.3(8) . .
C45W C46W C52W C726 -176.9(11) . 2_655
C41W C46W C52W C726 1.8(15) . 2_655
C36W C35W C52W C46W -1.9(13) . .
C34W C35W C52W C46W 178.8(8) . .
C36W C35W C52W C726 177.1(11) . 2_655
C34W C35W C52W C726 -2.2(14) . 2_655
N261 Zn4 N911 C912 -100.2(5) . .
N811 Zn4 N911 C912 88.3(5) . .
N922 Zn4 N911 C912 -7.4(4) . .
N272 Zn4 N911 C912 -81.6(13) . .
N822 Zn4 N911 C912 165.7(5) . .
N261 Zn4 N911 C916 86.4(6) . .
N811 Zn4 N911 C916 -85.1(6) . .
N922 Zn4 N911 C916 179.2(7) . .
N272 Zn4 N911 C916 105.0(14) . .
N822 Zn4 N911 C916 -7.8(6) . .
C916 N911 C912 C913 -0.7(10) . .
Zn4 N911 C912 C913 -174.9(5) . .
C916 N911 C912 C923 -179.1(6) . .
Zn4 N911 C912 C923 6.8(7) . .
N911 C912 C913 C914 -5.1(13) . .
C923 C912 C913 C914 173.1(8) . .
C912 C913 C914 C915 10.3(15) . .
C913 C914 C915 C916 -10.1(16) . .
C914 C915 C916 N911 4.8(16) . .
C912 N911 C916 C915 0.4(13) . .
Zn4 N911 C916 C915 173.8(8) . .
C925 N921 N922 C923 -2.3(6) . .
C926 N921 N922 C923 -178.8(5) . .
C925 N921 N922 Zn4 -177.4(5) . .
C926 N921 N922 Zn4 6.1(9) . .
N261 Zn4 N922 N921 -82.8(6) . .
N811 Zn4 N922 N921 88.3(6) . .
N911 Zn4 N922 N921 -178.6(7) . .
N272 Zn4 N922 N921 -6.4(6) . .
N822 Zn4 N922 N921 141.9(9) . .
N261 Zn4 N922 C923 102.3(4) . .
N811 Zn4 N922 C923 -86.5(4) . .
N911 Zn4 N922 C923 6.6(4) . .
N272 Zn4 N922 C923 178.7(4) . .
N822 Zn4 N922 C923 -32.9(12) . .
N921 N922 C923 C924 1.5(6) . .
Zn4 N922 C923 C924 178.4(4) . .
N921 N922 C923 C912 177.6(5) . .
Zn4 N922 C923 C912 -5.5(7) . .
N911 C912 C923 C924 174.1(7) . .
C913 C912 C923 C924 -4.2(12) . .
N911 C912 C923 N922 -0.7(9) . .
C913 C912 C923 N922 -179.1(6) . .
N922 C923 C924 C925 -0.2(7) . .
C912 C923 C924 C925 -175.5(7) . .
N922 N921 C925 C924 2.3(7) . .
C926 N921 C925 C924 178.5(5) . .
C923 C924 C925 N921 -1.2(8) . .
N922 N921 C926 C452 142.4(5) . 2_655
C925 N921 C926 C452 -33.5(8) . 2_655
C15S O25S C13S C14S -175.6(14) . .
C13S O25S C15S C16S -176.3(16) . .
