#------------------------------------------------------------------------------
#$Date: 2017-05-06 00:40:02 +0300 (Sat, 06 May 2017) $
#$Revision: 196313 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/37/1543770.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_1543770
loop_
_publ_author_name
'Tian, Xiaohe'
'Zhang, Qiong'
'Zhang, Mingzhu'
'Uvdal, Kajsa'
'Wang, Qin'
'Chen, Junyang'
'Du, Wei'
'Huang, Bei'
'Wu, Jieying'
'Tian, Yupeng'
_publ_section_title
;
 Probe for simultaneous membrane and nucleus labeling in living cells and
 in vivo bioimaging using a two-photon absorption water-soluble Zn(ii)
 terpyridine complex with a reduced π-conjugation system.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              142
_journal_page_last               149
_journal_paper_doi               10.1039/c6sc02342h
_journal_volume                  8
_journal_year                    2017
_chemical_formula_sum            'C74 H79.5 F12 N8.5 O5 P2 Zn'
_chemical_formula_weight         1523.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
_audit_update_record
;
2013-05-17 deposited with the CCDC.
2016-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                102.538(5)
_cell_angle_beta                 103.764(5)
_cell_angle_gamma                97.046(5)
_cell_formula_units_Z            2
_cell_length_a                   14.343(5)
_cell_length_b                   14.782(5)
_cell_length_c                   18.878(5)
_cell_measurement_temperature    327(2)
_cell_volume                     3730(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      327(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40180
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_T_max  0.9472
_exptl_absorpt_correction_T_min  0.9346
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1582
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.407
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1032
_refine_ls_number_reflns         12971
_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0797
_refine_ls_shift/su_max          0.123
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1415P)²+12.0236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2223
_refine_ls_wR_factor_ref         0.2472
_reflns_number_gt                10926
_reflns_number_total             12971
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6sc02342h2.cif
_cod_data_source_block           a01
_cod_depositor_comments
;Adding full bibliography for 1543770--1543772.cif.

 Adding full bibliography for 1543770--1543772.cif.
;
_cod_original_formula_sum        'C74 H79.50 F12 N8.50 O5 P2 Zn'
_cod_database_code               1543770
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 0.015592(19) 0.864462(19) 0.195525(17) 0.03087(8) Uani 1 1 d . . .
P2 P 0.58056(5) 0.83246(5) 0.38424(4) 0.03460(17) Uani 1 1 d D . .
P1 P 0.90595(6) 0.39006(6) 0.15490(5) 0.0504(2) Uani 1 1 d . . .
F9 F 0.67919(12) 0.91001(12) 0.41676(10) 0.0473(5) Uani 1 1 d D G .
F12 F 0.48260(13) 0.75460(13) 0.35137(11) 0.0541(6) Uani 1 1 d D G .
N3 N 0.03182(14) 0.98107(14) 0.14223(13) 0.0311(5) Uani 1 1 d . . .
F1 F 0.93189(15) 0.47025(13) 0.11442(12) 0.0683(5) Uani 1 1 d . . .
F3 F 1.01482(14) 0.37328(17) 0.17222(12) 0.0714(6) Uani 1 1 d . . .
F4 F 0.87771(15) 0.30926(13) 0.19413(12) 0.0749(5) Uani 1 1 d . . .
F5 F 0.88492(16) 0.31202(16) 0.07621(12) 0.0691(6) Uani 1 1 d . . .
F6 F 0.79379(15) 0.39997(16) 0.13370(14) 0.0785(6) Uani 1 1 d . . .
N5 N -0.06676(14) 0.76686(14) 0.08931(13) 0.0321(5) Uani 1 1 d . . .
C54 C 0.29397(17) 0.54702(17) 0.04058(15) 0.0322(6) Uani 1 1 d . . .
H54 H 0.2455 0.5568 0.0020 0.039 Uiso 1 1 calc R . .
N8 N 0.47639(16) 0.40177(15) 0.05406(14) 0.0390(6) Uani 1 1 d . . .
C49 C 0.30694(18) 0.59644(18) 0.11532(16) 0.0338(6) Uani 1 1 d . . .
C22 C -0.19146(18) 0.98124(18) 0.30047(15) 0.0328(6) Uani 1 1 d . . .
H22 H -0.2278 0.9624 0.3312 0.039 Uiso 1 1 calc R . .
N2 N -0.07491(14) 0.95159(14) 0.23205(12) 0.0287(5) Uani 1 1 d . . .
C12 C -0.26496(19) 1.21529(18) 0.29468(16) 0.0349(7) Uani 1 1 d . . .
H12 H -0.2210 1.2392 0.2712 0.042 Uiso 1 1 calc R . .
N6 N 0.11231(14) 0.77865(14) 0.16842(12) 0.0304(5) Uani 1 1 d . . .
F2 F 0.92623(18) 0.46567(18) 0.23232(13) 0.0846(7) Uani 1 1 d . . .
C53 C 0.35443(18) 0.48274(17) 0.02435(15) 0.0327(6) Uani 1 1 d . . .
C8 C -0.3927(2) 1.2352(2) 0.35769(18) 0.0428(7) Uani 1 1 d . . .
C33 C 0.09078(18) 0.99348(19) 0.09827(15) 0.0337(7) Uani 1 1 d . . .
H33 H 0.1259 0.9464 0.0855 0.040 Uiso 1 1 calc R . .
C24 C -0.10878(18) 0.83901(18) 0.30031(15) 0.0324(6) Uani 1 1 d . . .
C19 C -0.20275(18) 1.06421(17) 0.27740(15) 0.0329(7) Uani 1 1 d . . .
C23 C -0.12650(17) 0.92737(17) 0.27771(15) 0.0297(6) Uani 1 1 d . . .
C52 C 0.42813(18) 0.46930(18) 0.08326(16) 0.0363(7) Uani 1 1 d . . .
C38 C 0.22352(19) 0.87426(19) 0.28236(16) 0.0360(7) Uani 1 1 d . . .
C50 C 0.38175(19) 0.58226(19) 0.17230(17) 0.0386(7) Uani 1 1 d . . .
H50 H 0.3909 0.6166 0.2217 0.046 Uiso 1 1 calc R . .
N4 N -0.05271(16) 0.79046(15) 0.26414(13) 0.0356(6) Uani 1 1 d . . .
C41 C 0.23951(18) 0.66066(17) 0.13343(15) 0.0321(6) Uani 1 1 d . . .
C42 C 0.14456(18) 0.64707(17) 0.08725(15) 0.0327(6) Uani 1 1 d . . .
H42 H 0.1228 0.5974 0.0441 0.039 Uiso 1 1 calc R . .
C55 C 0.35714(18) 0.41824(17) -0.04416(16) 0.0343(6) Uani 1 1 d . . .
C40 C 0.26818(18) 0.73573(18) 0.19812(16) 0.0336(7) Uani 1 1 d . . .
H40 H 0.3311 0.7474 0.2299 0.040 Uiso 1 1 calc R . .
C7 C -0.32613(19) 1.27139(18) 0.32247(16) 0.0373(7) Uani 1 1 d . . .
C56 C 0.43467(19) 0.36985(18) -0.02291(16) 0.0357(6) Uani 1 1 d . . .
C20 C -0.14607(18) 1.08804(18) 0.23049(16) 0.0337(6) Uani 1 1 d . . .
H20 H -0.1508 1.1425 0.2138 0.040 Uiso 1 1 calc R . .
N1 N -0.44480(18) 1.30237(18) 0.37955(16) 0.0540(7) Uani 1 1 d . . .
C21 C -0.08326(17) 1.03009(17) 0.20929(15) 0.0298(6) Uani 1 1 d . . .
C46 C -0.1553(2) 0.63938(19) -0.04790(16) 0.0374(7) Uani 1 1 d . . .
H46 H -0.1853 0.5967 -0.0943 0.045 Uiso 1 1 calc R . .
C47 C -0.20381(19) 0.70630(19) -0.01736(16) 0.0366(7) Uani 1 1 d . . .
H47 H -0.2668 0.7094 -0.0429 0.044 Uiso 1 1 calc R . .
C11 C -0.26975(19) 1.12390(18) 0.30212(16) 0.0359(7) Uani 1 1 d . . .
C29 C -0.01930(17) 1.04921(17) 0.16046(15) 0.0303(6) Uani 1 1 d . . .
C6 C -0.3381(2) 1.36755(19) 0.32438(18) 0.0419(7) Uani 1 1 d . . .
C32 C 0.10213(19) 1.0716(2) 0.07115(16) 0.0381(7) Uani 1 1 d . . .
H32 H 0.1443 1.0779 0.0412 0.046 Uiso 1 1 calc R . .
C45 C -0.06147(18) 0.63663(17) -0.00849(15) 0.0329(6) Uani 1 1 d . . .
H45 H -0.0277 0.5917 -0.0277 0.039 Uiso 1 1 calc R . .
C44 C -0.01925(17) 0.70136(16) 0.05938(15) 0.0296(6) Uani 1 1 d . . .
C31 C 0.0495(2) 1.1406(2) 0.08936(18) 0.0451(8) Uani 1 1 d . . .
H31 H 0.0552 1.1942 0.0714 0.054 Uiso 1 1 calc R . .
C60 C 0.3018(2) 0.39542(18) -0.11854(17) 0.0398(7) Uani 1 1 d . . .
H60 H 0.2501 0.4258 -0.1330 0.048 Uiso 1 1 calc R . .
C43 C 0.08317(17) 0.70729(17) 0.10569(15) 0.0301(6) Uani 1 1 d . . .
C59 C 0.3245(2) 0.32649(19) -0.17133(18) 0.0434(8) Uani 1 1 d . . .
H59 H 0.2877 0.3103 -0.2215 0.052 Uiso 1 1 calc R . .
C48 C -0.15755(18) 0.76824(18) 0.05141(15) 0.0342(6) Uani 1 1 d . . .
H48 H -0.1907 0.8126 0.0722 0.041 Uiso 1 1 calc R . .
C25 C -0.14543(19) 0.80863(19) 0.35412(17) 0.0389(7) Uani 1 1 d . . .
H25 H -0.1824 0.8441 0.3794 0.047 Uiso 1 1 calc R . .
C30 C -0.0120(2) 1.1301(2) 0.13440(17) 0.0418(7) Uani 1 1 d . . .
H30 H -0.0479 1.1764 0.1471 0.050 Uiso 1 1 calc R . .
C39 C 0.20241(18) 0.79259(18) 0.21457(16) 0.0335(7) Uani 1 1 d . . .
C34 C 0.1636(2) 0.9964(2) 0.34403(17) 0.0445(8) Uani 1 1 d . . .
H34 H 0.1132 1.0300 0.3461 0.053 Uiso 1 1 calc R . .
C58 C 0.4030(2) 0.28124(19) -0.14898(17) 0.0464(7) Uani 1 1 d . . .
H58 H 0.4177 0.2356 -0.1850 0.056 Uiso 1 1 calc R . .
C57 C 0.4585(2) 0.30246(19) -0.07558(17) 0.0429(7) Uani 1 1 d . . .
H57 H 0.5107 0.2725 -0.0616 0.051 Uiso 1 1 calc R . .
C10 C -0.3382(2) 1.0891(2) 0.33722(18) 0.0460(8) Uani 1 1 d . . .
H10 H -0.3419 1.0274 0.3416 0.055 Uiso 1 1 calc R . .
C5 C -0.2949(2) 1.4380(2) 0.29811(18) 0.0456(8) Uani 1 1 d . . .
H5 H -0.2466 1.4278 0.2736 0.055 Uiso 1 1 calc R . .
C37 C 0.3107(2) 0.8986(2) 0.33766(18) 0.0454(8) Uani 1 1 d . . .
H37 H 0.3601 0.8640 0.3343 0.054 Uiso 1 1 calc R . .
C61 C 0.56158(19) 0.37156(19) 0.09529(18) 0.0418(7) Uani 1 1 d . . .
H61A H 0.5897 0.4171 0.1436 0.050 Uiso 1 1 calc R . .
H61B H 0.6102 0.3709 0.0673 0.050 Uiso 1 1 calc R . .
C4 C -0.3256(3) 1.5238(2) 0.3094(2) 0.0572(9) Uani 1 1 d . . .
H4 H -0.2956 1.5728 0.2942 0.069 Uiso 1 1 calc R . .
C51 C 0.4422(2) 0.5195(2) 0.15795(17) 0.0400(7) Uani 1 1 d . . .
H51 H 0.4910 0.5107 0.1968 0.048 Uiso 1 1 calc R . .
C1 C -0.4129(2) 1.3824(2) 0.35920(19) 0.0494(8) Uani 1 1 d . . .
C9 C -0.3995(2) 1.1432(2) 0.36513(19) 0.0493(8) Uani 1 1 d . . .
H9 H -0.4438 1.1191 0.3882 0.059 Uiso 1 1 calc R . .
C2 C -0.4450(3) 1.4688(2) 0.3694(2) 0.0660(10) Uani 1 1 d . . .
H2 H -0.4942 1.4792 0.3929 0.079 Uiso 1 1 calc R . .
C35 C 0.2481(2) 1.0256(2) 0.40107(19) 0.0513(9) Uani 1 1 d . . .
H35 H 0.2551 1.0778 0.4409 0.062 Uiso 1 1 calc R . .
C27 C -0.0717(2) 0.6731(2) 0.33153(18) 0.0477(8) Uani 1 1 d . . .
H27 H -0.0591 0.6158 0.3406 0.057 Uiso 1 1 calc R . .
C28 C -0.0364(2) 0.70860(19) 0.27946(18) 0.0446(8) Uani 1 1 d . . .
H28 H 0.0007 0.6740 0.2536 0.054 Uiso 1 1 calc R . .
C26 C -0.1264(2) 0.7250(2) 0.36981(18) 0.0458(8) Uani 1 1 d . . .
H26 H -0.1503 0.7035 0.4061 0.055 Uiso 1 1 calc R . .
C36 C 0.3239(2) 0.9750(3) 0.3981(2) 0.0530(10) Uani 1 1 d . . .
H36 H 0.3823 0.9926 0.4362 0.064 Uiso 1 1 calc R . .
C3 C -0.4009(3) 1.5378(2) 0.3432(2) 0.0693(11) Uani 1 1 d . . .
H3 H -0.4219 1.5954 0.3482 0.083 Uiso 1 1 calc R . .
C62 C 0.5384(3) 0.2749(2) 0.1085(2) 0.0591(10) Uani 1 1 d . . .
H62A H 0.5145 0.2292 0.0599 0.071 Uiso 1 1 calc R . .
H62B H 0.5986 0.2595 0.1350 0.071 Uiso 1 1 calc R . .
C13 C -0.5091(2) 1.2978(2) 0.4286(2) 0.0640(9) Uani 1 1 d . . .
H13A H -0.5688 1.3189 0.4081 0.077 Uiso 1 1 calc R . .
H13B H -0.5262 1.2331 0.4308 0.077 Uiso 1 1 calc R . .
C63 C 0.4661(3) 0.2645(3) 0.1518(2) 0.0741(12) Uani 1 1 d . . .
H63A H 0.4054 0.2796 0.1256 0.089 Uiso 1 1 calc R . .
H63B H 0.4899 0.3092 0.2009 0.089 Uiso 1 1 calc R . .
C14 C -0.4619(3) 1.3557(3) 0.5024(2) 0.0745(11) Uani 1 1 d . . .
H14A H -0.5059 1.3507 0.5338 0.089 Uiso 1 1 calc R . .
H14B H -0.4510 1.4208 0.4996 0.089 Uiso 1 1 calc R . .
C15 C -0.3660(3) 1.3336(3) 0.5408(2) 0.0805(14) Uani 1 1 d . . .
H15A H -0.3229 1.3346 0.5083 0.097 Uiso 1 1 calc R . .
H15B H -0.3772 1.2703 0.5475 0.097 Uiso 1 1 calc R . .
C65 C 0.3678(4) 0.1533(4) 0.2029(3) 0.1204(19) Uani 1 1 d U . .
H65A H 0.3069 0.1630 0.1724 0.145 Uiso 1 1 calc R . .
H65B H 0.3861 0.2015 0.2502 0.145 Uiso 1 1 calc R . .
C16 C -0.3146(4) 1.4028(3) 0.6183(3) 0.0839(15) Uani 1 1 d . . .
H16A H -0.3024 1.4663 0.6122 0.101 Uiso 1 1 calc R . .
H16B H -0.3568 1.4019 0.6515 0.101 Uiso 1 1 calc R . .
C64 C 0.4458(3) 0.1646(3) 0.1626(3) 0.0902(15) Uani 1 1 d . . .
H64A H 0.4255 0.1194 0.1136 0.108 Uiso 1 1 calc R . .
H64B H 0.5056 0.1508 0.1914 0.108 Uiso 1 1 calc R . .
C17 C -0.2222(4) 1.3770(4) 0.6522(3) 0.1040(19) Uani 1 1 d . . .
H17A H -0.1785 1.3795 0.6203 0.125 Uiso 1 1 calc R . .
H17B H -0.2333 1.3137 0.6589 0.125 Uiso 1 1 calc R . .
C66 C 0.3516(5) 0.0563(5) 0.2190(4) 0.149(2) Uani 1 1 d U . .
H66A H 0.4118 0.0459 0.2485 0.223 Uiso 1 1 calc R . .
H66B H 0.3296 0.0085 0.1722 0.223 Uiso 1 1 calc R . .
H66C H 0.3032 0.0538 0.2463 0.223 Uiso 1 1 calc R . .
C18 C -0.1778(5) 1.4506(4) 0.7303(4) 0.157(4) Uani 1 1 d . . .
H18A H -0.1416 1.5057 0.7235 0.236 Uiso 1 1 calc R . .
H18B H -0.1350 1.4234 0.7637 0.236 Uiso 1 1 calc R . .
H18C H -0.2295 1.4679 0.7516 0.236 Uiso 1 1 calc R . .
O2A O 0.65694(19) 0.06815(19) 0.0436(2) 0.0848(10) Uani 1 1 d . . .
O1A O 0.74140(19) -0.0438(2) 0.04667(19) 0.0854(10) Uani 1 1 d . . .
C4A C 0.6735(3) -0.0087(3) 0.0604(2) 0.0598(11) Uani 1 1 d . . .
C3A C 0.6023(3) -0.0437(3) 0.0981(3) 0.0715(12) Uani 1 1 d . . .
H3AA H 0.6166 -0.1014 0.1098 0.107 Uiso 1 1 calc R . .
H3AB H 0.5375 -0.0550 0.0650 0.107 Uiso 1 1 calc R . .
H3AC H 0.6067 0.0025 0.1437 0.107 Uiso 1 1 calc R . .
C2A C 0.6910(4) 0.1678(3) -0.0338(3) 0.0947(16) Uani 1 1 d . . .
H2AA H 0.7386 0.1891 -0.0576 0.142 Uiso 1 1 calc R . .
H2AB H 0.6803 0.2206 0.0011 0.142 Uiso 1 1 calc R . .
H2AC H 0.6308 0.1387 -0.0716 0.142 Uiso 1 1 calc R . .
C1A C 0.7240(4) 0.1040(4) 0.0037(3) 0.1042(10) Uani 1 1 d U . .
H1AA H 0.7864 0.1333 0.0400 0.125 Uiso 1 1 calc R . .
H1AB H 0.7349 0.0512 -0.0320 0.125 Uiso 1 1 calc R . .
C1B C -0.0450(11) 1.1560(11) 0.4644(8) 0.131(4) Uani 0.50 1 d PU A 1
O1B O 0.0264(5) 1.0836(6) 0.4475(4) 0.101(3) Uani 0.50 1 d P A 1
N1E N 0.0121(7) 1.0284(6) 0.4873(4) 0.095(3) Uani 0.50 1 d PU . 2
C1E C -0.1030(8) 1.1069(10) 0.5019(6) 0.106(3) Uani 0.50 1 d PU B 2
H1EA H -0.1407 1.0859 0.5330 0.159 Uiso 0.50 1 calc PR B 2
H1EB H -0.1452 1.1010 0.4526 0.159 Uiso 0.50 1 calc PR B 2
H1EC H -0.0724 1.1717 0.5243 0.159 Uiso 0.50 1 calc PR B 2
C2E C -0.0477(6) 1.0643(6) 0.4971(5) 0.071(2) Uani 0.50 1 d PU . 2
C1C C 0.2034(7) 1.2730(5) 0.2799(4) 0.120(3) Uani 0.50 1 d PDU C 1
H1CA H 0.1327 1.2569 0.2631 0.144 Uiso 0.50 1 calc PRD C 1
H1CB H 0.2308 1.2159 0.2732 0.144 Uiso 0.50 1 calc PR C 1
C2C C 0.2486(7) 1.3504(4) 0.2360(5) 0.193(5) Uani 0.50 1 d PDU C 1
H2CA H 0.2733 1.3336 0.1965 0.289 Uiso 0.50 1 d PRD C 1
H2CB H 0.2947 1.4022 0.2590 0.289 Uiso 0.50 1 d PRD C 1
H2CC H 0.2047 1.3817 0.2121 0.289 Uiso 0.50 1 d PRD C 1
C3C C 0.2163(10) 1.3024(10) 0.4113(6) 0.131(3) Uani 0.50 1 d PDU C 1
C4C C 0.2556(9) 1.3762(10) 0.4827(6) 0.111(3) Uani 0.50 1 d PU C 1
H4CA H 0.3005 1.4252 0.4759 0.166 Uiso 0.50 1 calc PR C 1
H4CB H 0.2888 1.3493 0.5212 0.166 Uiso 0.50 1 calc PR C 1
H4CC H 0.2029 1.4023 0.4975 0.166 Uiso 0.50 1 calc PR C 1
O1C O 0.2360(5) 1.3270(5) 0.3524(4) 0.093(2) Uani 0.50 1 d PDU C 1
O2C O 0.1529(7) 1.2495(7) 0.3881(6) 0.144(3) Uani 0.50 1 d PU C 1
O2W O 0.1054(9) 1.2092(8) 0.3290(6) 0.165(4) Uani 0.50 1 d PDU D 2
O1D O 0.0344(12) 1.4241(13) 0.5160(10) 0.231(5) Uani 0.50 1 d PU E 2
C1D C -0.0394(12) 1.4681(11) 0.5262(9) 0.136(4) Uani 0.50 1 d PU . 2
O1W O -0.0512(9) 1.3930(9) 0.4067(7) 0.175(4) Uani 0.50 1 d PU F 1
N7 N 0.14965(15) 0.92182(15) 0.28530(13) 0.0341(6) Uani 1 1 d . . .
F10 F 0.52763(17) 0.89682(19) 0.43313(15) 0.0617(6) Uani 0.8103(19) 1 d PDU G 1
F7 F 0.63187(15) 0.76130(16) 0.33666(15) 0.0586(7) Uani 0.8103(19) 1 d PD G 1
F8 F 0.61495(19) 0.78776(17) 0.45325(13) 0.0627(7) Uani 0.8103(19) 1 d PD G 1
F11 F 0.5437(2) 0.87375(16) 0.31439(14) 0.0693(9) Uani 0.8103(19) 1 d PD G 1
F11A F 0.6181(8) 0.8392(9) 0.3129(5) 0.072(3) Uani 0.1897(19) 1 d PDU G 2
F10A F 0.5315(5) 0.9249(5) 0.3953(6) 0.048(2) Uani 0.1897(19) 1 d PDU G 2
F7A F 0.6486(7) 0.7629(7) 0.4011(7) 0.071(3) Uani 0.1897(19) 1 d PDU G 2
F8A F 0.5593(8) 0.8526(8) 0.4635(5) 0.073(3) Uani 0.1897(19) 1 d PDU G 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2 Zn1 N6 175.16(8) . .
N2 Zn1 N5 108.21(8) . .
N6 Zn1 N5 76.00(8) . .
N2 Zn1 N7 100.23(8) . .
N6 Zn1 N7 75.63(8) . .
N5 Zn1 N7 151.53(8) . .
N2 Zn1 N4 75.94(9) . .
N6 Zn1 N4 101.61(9) . .
N5 Zn1 N4 94.45(9) . .
N7 Zn1 N4 93.49(9) . .
N2 Zn1 N3 75.47(9) . .
N6 Zn1 N3 107.07(9) . .
N5 Zn1 N3 92.29(8) . .
N7 Zn1 N3 93.73(8) . .
N4 Zn1 N3 151.32(8) . .
F7A P2 F10 133.3(5) . .
F7A P2 F8A 95.1(7) . .
F10 P2 F8A 38.5(5) . .
F7A P2 F11 134.4(5) . .
F10 P2 F11 92.06(16) . .
F8A P2 F11 130.5(5) . .
F7A P2 F11A 89.7(7) . .
F10 P2 F11A 133.6(5) . .
F8A P2 F11A 165.0(6) . .
F11 P2 F11A 46.3(5) . .
F7A P2 F8 45.3(5) . .
F10 P2 F8 88.38(16) . .
F8A P2 F8 49.9(5) . .
F11 P2 F8 178.08(13) . .
F11A P2 F8 134.0(5) . .
F7A P2 F7 44.1(5) . .
F10 P2 F7 176.16(16) . .
F8A P2 F7 138.4(5) . .
F11 P2 F7 90.76(15) . .
F11A P2 F7 50.0(5) . .
F8 P2 F7 88.72(15) . .
F7A P2 F12 95.4(4) . .
F10 P2 F12 89.75(12) . .
F8A P2 F12 89.2(4) . .
F11 P2 F12 87.22(13) . .
F11A P2 F12 104.5(4) . .
F8 P2 F12 90.91(12) . .
F7 P2 F12 87.78(11) . .
F7A P2 F9 84.3(4) . .
F10 P2 F9 90.71(12) . .
F8A P2 F9 91.2(4) . .
F11 P2 F9 92.73(12) . .
F11A P2 F9 75.1(4) . .
F8 P2 F9 89.13(12) . .
F7 P2 F9 91.76(11) . .
F12 P2 F9 179.54(12) . .
F7A P2 F10A 160.2(6) . .
F10 P2 F10A 33.3(4) . .
F8A P2 F10A 71.1(6) . .
F11 P2 F10A 60.7(4) . .
F11A P2 F10A 100.4(7) . .
F8 P2 F10A 120.1(4) . .
F7 P2 F10A 150.2(4) . .
F12 P2 F10A 98.4(3) . .
F9 P2 F10A 82.0(3) . .
F2 P1 F3 92.69(13) . .
F2 P1 F6 90.82(13) . .
F3 P1 F6 176.12(13) . .
F2 P1 F1 91.01(13) . .
F3 P1 F1 91.11(13) . .
F6 P1 F1 90.49(12) . .
F2 P1 F4 89.62(13) . .
F3 P1 F4 89.92(13) . .
F6 P1 F4 88.44(13) . .
F1 P1 F4 178.77(12) . .
F2 P1 F5 179.43(15) . .
F3 P1 F5 87.33(12) . .
F6 P1 F5 89.15(12) . .
F1 P1 F5 89.56(12) . .
F4 P1 F5 89.81(12) . .
C33 N3 C29 118.2(2) . .
C33 N3 Zn1 126.84(18) . .
C29 N3 Zn1 114.84(18) . .
C48 N5 C44 118.7(2) . .
C48 N5 Zn1 125.51(18) . .
C44 N5 Zn1 115.75(15) . .
C53 C54 C49 119.4(2) . .
C53 C54 H54 120.3 . .
C49 C54 H54 120.3 . .
C52 N8 C56 108.8(2) . .
C52 N8 C61 126.6(2) . .
C56 N8 C61 124.4(2) . .
C54 C49 C50 119.4(2) . .
C54 C49 C41 119.7(2) . .
C50 C49 C41 120.9(2) . .
C23 C22 C19 120.3(3) . .
C23 C22 H22 119.9 . .
C19 C22 H22 119.9 . .
C21 N2 C23 120.3(2) . .
C21 N2 Zn1 120.38(19) . .
C23 N2 Zn1 119.32(17) . .
C11 C12 C7 119.8(3) . .
C11 C12 H12 120.1 . .
C7 C12 H12 120.1 . .
C39 N6 C43 120.3(2) . .
C39 N6 Zn1 119.97(17) . .
C43 N6 Zn1 119.66(16) . .
C54 C53 C52 119.6(2) . .
C54 C53 C55 133.3(2) . .
C52 C53 C55 107.0(2) . .
N1 C8 C9 129.4(3) . .
N1 C8 C7 109.5(3) . .
C9 C8 C7 121.1(3) . .
N3 C33 C32 123.5(3) . .
N3 C33 H33 118.2 . .
C32 C33 H33 118.2 . .
N4 C24 C25 121.9(3) . .
N4 C24 C23 114.5(3) . .
C25 C24 C23 123.6(2) . .
C22 C19 C20 116.8(2) . .
C22 C19 C11 121.4(3) . .
C20 C19 C11 121.8(3) . .
N2 C23 C22 121.2(2) . .
N2 C23 C24 114.9(2) . .
C22 C23 C24 123.9(3) . .
N8 C52 C51 129.7(3) . .
N8 C52 C53 109.2(2) . .
C51 C52 C53 121.1(2) . .
N7 C38 C37 122.4(2) . .
N7 C38 C39 114.6(2) . .
C37 C38 C39 123.0(3) . .
C51 C50 C49 122.4(3) . .
C51 C50 H50 118.8 . .
C49 C50 H50 118.8 . .
C28 N4 C24 118.0(3) . .
C28 N4 Zn1 126.9(2) . .
C24 N4 Zn1 114.70(18) . .
C42 C41 C40 117.8(2) . .
C42 C41 C49 121.1(2) . .
C40 C41 C49 121.1(2) . .
C43 C42 C41 119.9(2) . .
C43 C42 H42 120.0 . .
C41 C42 H42 120.0 . .
C60 C55 C56 119.6(2) . .
C60 C55 C53 134.5(3) . .
C56 C55 C53 105.9(2) . .
C39 C40 C41 119.7(2) . .
C39 C40 H40 120.2 . .
C41 C40 H40 120.2 . .
C12 C7 C8 120.1(3) . .
C12 C7 C6 133.2(3) . .
C8 C7 C6 106.7(3) . .
N8 C56 C57 129.5(3) . .
N8 C56 C55 109.1(2) . .
C57 C56 C55 121.4(3) . .
C21 C20 C19 119.7(3) . .
C21 C20 H20 120.2 . .
C19 C20 H20 120.2 . .
C8 N1 C1 108.3(3) . .
C8 N1 C13 126.0(3) . .
C1 N1 C13 124.8(3) . .
N2 C21 C20 121.7(3) . .
N2 C21 C29 114.2(2) . .
C20 C21 C29 124.1(2) . .
C47 C46 C45 119.1(2) . .
C47 C46 H46 120.4 . .
C45 C46 H46 120.4 . .
C48 C47 C46 119.0(2) . .
C48 C47 H47 120.5 . .
C46 C47 H47 120.5 . .
C12 C11 C10 118.8(3) . .
C12 C11 C19 121.5(3) . .
C10 C11 C19 119.7(3) . .
N3 C29 C30 121.4(3) . .
N3 C29 C21 114.9(2) . .
C30 C29 C21 123.7(2) . .
C5 C6 C1 120.6(3) . .
C5 C6 C7 133.8(3) . .
C1 C6 C7 105.5(3) . .
C33 C32 C31 118.1(3) . .
C33 C32 H32 120.9 . .
C31 C32 H32 120.9 . .
C44 C45 C46 118.8(2) . .
C44 C45 H45 120.6 . .
C46 C45 H45 120.6 . .
N5 C44 C45 122.1(2) . .
N5 C44 C43 114.4(2) . .
C45 C44 C43 123.5(2) . .
C32 C31 C30 119.9(3) . .
C32 C31 H31 120.1 . .
C30 C31 H31 120.1 . .
C55 C60 C59 119.1(3) . .
C55 C60 H60 120.4 . .
C59 C60 H60 120.4 . .
N6 C43 C42 121.2(2) . .
N6 C43 C44 114.1(2) . .
C42 C43 C44 124.7(2) . .
C60 C59 C58 120.0(3) . .
C60 C59 H59 120.0 . .
C58 C59 H59 120.0 . .
N5 C48 C47 122.3(3) . .
N5 C48 H48 118.9 . .
C47 C48 H48 118.9 . .
C26 C25 C24 119.0(3) . .
C26 C25 H25 120.5 . .
C24 C25 H25 120.5 . .
C31 C30 C29 118.9(3) . .
C31 C30 H30 120.6 . .
C29 C30 H30 120.6 . .
N6 C39 C40 121.1(2) . .
N6 C39 C38 114.0(2) . .
C40 C39 C38 124.9(2) . .
N7 C34 C35 123.4(3) . .
N7 C34 H34 118.3 . .
C35 C34 H34 118.3 . .
C57 C58 C59 121.8(3) . .
C57 C58 H58 119.1 . .
C59 C58 H58 119.1 . .
C58 C57 C56 118.0(3) . .
C58 C57 H57 121.0 . .
C56 C57 H57 121.0 . .
C9 C10 C11 122.5(3) . .
C9 C10 H10 118.8 . .
C11 C10 H10 118.8 . .
C4 C5 C6 118.2(3) . .
C4 C5 H5 120.9 . .
C6 C5 H5 120.9 . .
C38 C37 C36 119.2(3) . .
C38 C37 H37 120.4 . .
C36 C37 H37 120.4 . .
N8 C61 C62 113.4(2) . .
N8 C61 H61A 108.9 . .
C62 C61 H61A 108.9 . .
N8 C61 H61B 108.9 . .
C62 C61 H61B 108.9 . .
H61A C61 H61B 107.7 . .
C5 C4 C3 120.9(3) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
C50 C51 C52 118.1(3) . .
C50 C51 H51 121.0 . .
C52 C51 H51 121.0 . .
N1 C1 C6 110.0(3) . .
N1 C1 C2 129.0(3) . .
C6 C1 C2 121.0(3) . .
C10 C9 C8 117.8(3) . .
C10 C9 H9 121.1 . .
C8 C9 H9 121.1 . .
C3 C2 C1 117.4(3) . .
C3 C2 H2 121.3 . .
C1 C2 H2 121.3 . .
C34 C35 C36 118.3(3) . .
C34 C35 H35 120.8 . .
C36 C35 H35 120.8 . .
C28 C27 C26 118.0(3) . .
C28 C27 H27 121.0 . .
C26 C27 H27 121.0 . .
N4 C28 C27 123.3(3) . .
N4 C28 H28 118.3 . .
C27 C28 H28 118.3 . .
C25 C26 C27 119.7(3) . .
C25 C26 H26 120.2 . .
C27 C26 H26 120.2 . .
C37 C36 C35 118.8(3) . .
C37 C36 H36 120.6 . .
C35 C36 H36 120.6 . .
C2 C3 C4 121.8(3) . .
C2 C3 H3 119.1 . .
C4 C3 H3 119.1 . .
C63 C62 C61 115.6(3) . .
C63 C62 H62A 108.4 . .
C61 C62 H62A 108.4 . .
C63 C62 H62B 108.4 . .
C61 C62 H62B 108.4 . .
H62A C62 H62B 107.4 . .
C14 C13 N1 110.1(3) . .
C14 C13 H13A 109.6 . .
N1 C13 H13A 109.6 . .
C14 C13 H13B 109.6 . .
N1 C13 H13B 109.6 . .
H13A C13 H13B 108.1 . .
C62 C63 C64 112.7(4) . .
C62 C63 H63A 109.0 . .
C64 C63 H63A 109.0 . .
C62 C63 H63B 109.0 . .
C64 C63 H63B 109.0 . .
H63A C63 H63B 107.8 . .
C13 C14 C15 115.9(4) . .
C13 C14 H14A 108.3 . .
C15 C14 H14A 108.3 . .
C13 C14 H14B 108.3 . .
C15 C14 H14B 108.3 . .
H14A C14 H14B 107.4 . .
C14 C15 C16 113.7(4) . .
C14 C15 H15A 108.8 . .
C16 C15 H15A 108.8 . .
C14 C15 H15B 108.8 . .
C16 C15 H15B 108.8 . .
H15A C15 H15B 107.7 . .
C64 C65 C66 112.9(6) . .
C64 C65 H65A 109.0 . .
C66 C65 H65A 109.0 . .
C64 C65 H65B 109.0 . .
C66 C65 H65B 109.0 . .
H65A C65 H65B 107.8 . .
C17 C16 C15 110.7(4) . .
C17 C16 H16A 109.5 . .
C15 C16 H16A 109.5 . .
C17 C16 H16B 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 108.1 . .
C65 C64 C63 112.2(5) . .
C65 C64 H64A 109.2 . .
C63 C64 H64A 109.2 . .
C65 C64 H64B 109.2 . .
C63 C64 H64B 109.2 . .
H64A C64 H64B 107.9 . .
C16 C17 C18 106.1(5) . .
C16 C17 H17A 110.5 . .
C18 C17 H17A 110.5 . .
C16 C17 H17B 110.5 . .
C18 C17 H17B 110.5 . .
H17A C17 H17B 108.7 . .
C65 C66 H66A 109.5 . .
C65 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C65 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C4A O2A C1A 113.4(4) . .
O1A C4A O2A 121.1(4) . .
O1A C4A C3A 127.4(4) . .
O2A C4A C3A 111.5(4) . .
C4A C3A H3AA 109.5 . .
C4A C3A H3AB 109.5 . .
H3AA C3A H3AB 109.5 . .
C4A C3A H3AC 109.5 . .
H3AA C3A H3AC 109.5 . .
H3AB C3A H3AC 109.5 . .
C1A C2A H2AA 109.5 . .
C1A C2A H2AB 109.5 . .
H2AA C2A H2AB 109.5 . .
C1A C2A H2AC 109.5 . .
H2AA C2A H2AC 109.5 . .
H2AB C2A H2AC 109.5 . .
C2A C1A O2A 113.9(5) . .
C2A C1A H1AA 108.8 . .
O2A C1A H1AA 108.8 . .
C2A C1A H1AB 108.8 . .
O2A C1A H1AB 108.8 . .
H1AA C1A H1AB 107.7 . .
C2E N1E N1E 91.7(12) . 2_576
C2E N1E C2E 135.4(8) . 2_576
N1E N1E C2E 43.7(9) 2_576 2_576
C2E C1E H1EA 109.5 . .
C2E C1E H1EB 109.5 . .
H1EA C1E H1EB 109.5 . .
C2E C1E H1EC 109.5 . .
H1EA C1E H1EC 109.5 . .
H1EB C1E H1EC 109.5 . .
C1E C2E N1E 171.2(14) . .
C1E C2E N1E 144.2(12) . 2_576
N1E C2E N1E 44.6(8) . 2_576
O1C C1C C2C 99.0(6) . .
O1C C1C H1CA 112.0 . .
C2C C1C H1CA 112.0 . .
O1C C1C H1CB 112.0 . .
C2C C1C H1CB 112.0 . .
H1CA C1C H1CB 109.7 . .
C1C C2C H2CA 124.1 . .
C1C C2C H2CB 125.3 . .
H2CA C2C H2CB 94.6 . .
C1C C2C H2CC 116.1 . .
H2CA C2C H2CC 94.4 . .
H2CB C2C H2CC 94.8 . .
O2C C3C O1C 104.6(11) . .
O2C C3C C4C 134.6(14) . .
O1C C3C C4C 114.0(11) . .
C3C C4C H4CA 109.5 . .
C3C C4C H4CB 109.5 . .
H4CA C4C H4CB 109.5 . .
C3C C4C H4CC 109.5 . .
H4CA C4C H4CC 109.5 . .
H4CB C4C H4CC 109.5 . .
C3C O1C C1C 124.9(8) . .
O1D C1D C1D 68.9(14) . 2_586
C34 N7 C38 117.9(2) . .
C34 N7 Zn1 126.29(19) . .
C38 N7 Zn1 115.74(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N2 2.066(2) .
Zn1 N6 2.069(2) .
Zn1 N5 2.167(2) .
Zn1 N7 2.171(2) .
Zn1 N4 2.189(3) .
Zn1 N3 2.192(2) .
P2 F7A 1.533(10) .
P2 F10 1.569(3) .
P2 F8A 1.570(9) .
P2 F11 1.577(3) .
P2 F11A 1.582(10) .
P2 F8 1.589(3) .
P2 F7 1.597(2) .
P2 F12 1.6006(19) .
P2 F9 1.6049(18) .
P2 F10A 1.609(8) .
P1 F2 1.574(2) .
P1 F3 1.579(2) .
P1 F6 1.596(2) .
P1 F1 1.596(2) .
P1 F4 1.596(2) .
P1 F5 1.608(2) .
N3 C33 1.341(4) .
N3 C29 1.350(3) .
N5 C48 1.333(3) .
N5 C44 1.352(3) .
C54 C53 1.397(4) .
C54 C49 1.398(4) .
C54 H54 0.9300 .
N8 C52 1.375(4) .
N8 C56 1.383(4) .
N8 C61 1.460(4) .
C49 C50 1.399(4) .
C49 C41 1.482(4) .
C22 C23 1.382(4) .
C22 C19 1.403(4) .
C22 H22 0.9300 .
N2 C21 1.331(4) .
N2 C23 1.338(4) .
C12 C11 1.383(4) .
C12 C7 1.393(4) .
C12 H12 0.9300 .
N6 C39 1.339(3) .
N6 C43 1.343(3) .
C53 C52 1.408(4) .
C53 C55 1.443(4) .
C8 N1 1.366(4) .
C8 C9 1.390(4) .
C8 C7 1.404(4) .
C33 C32 1.369(4) .
C33 H33 0.9300 .
C24 N4 1.348(4) .
C24 C25 1.380(4) .
C24 C23 1.492(4) .
C19 C20 1.406(4) .
C19 C11 1.470(4) .
C52 C51 1.398(4) .
C38 N7 1.347(4) .
C38 C37 1.374(4) .
C38 C39 1.497(4) .
C50 C51 1.373(4) .
C50 H50 0.9300 .
N4 C28 1.339(4) .
C41 C42 1.395(3) .
C41 C40 1.397(3) .
C42 C43 1.376(4) .
C42 H42 0.9300 .
C55 C60 1.383(4) .
C55 C56 1.420(4) .
C40 C39 1.383(4) .
C40 H40 0.9300 .
C7 C6 1.446(4) .
C56 C57 1.383(4) .
C20 C21 1.385(4) .
C20 H20 0.9300 .
N1 C1 1.380(4) .
N1 C13 1.459(5) .
C21 C29 1.491(4) .
C46 C47 1.381(4) .
C46 C45 1.385(4) .
C46 H46 0.9300 .
C47 C48 1.374(4) .
C47 H47 0.9300 .
C11 C10 1.414(4) .
C29 C30 1.390(4) .
C6 C5 1.388(5) .
C6 C1 1.401(5) .
C32 C31 1.374(4) .
C32 H32 0.9300 .
C45 C44 1.371(3) .
C45 H45 0.9300 .
C44 C43 1.501(3) .
C31 C30 1.379(5) .
C31 H31 0.9300 .
C60 C59 1.390(4) .
C60 H60 0.9300 .
C59 C58 1.406(4) .
C59 H59 0.9300 .
C48 H48 0.9300 .
C25 C26 1.377(4) .
C25 H25 0.9300 .
C30 H30 0.9300 .
C34 N7 1.339(4) .
C34 C35 1.365(4) .
C34 H34 0.9300 .
C58 C57 1.370(4) .
C58 H58 0.9300 .
C57 H57 0.9300 .
C10 C9 1.379(4) .
C10 H10 0.9300 .
C5 C4 1.383(4) .
C5 H5 0.9300 .
C37 C36 1.377(4) .
C37 H37 0.9300 .
C61 C62 1.514(5) .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C4 C3 1.394(6) .
C4 H4 0.9300 .
C51 H51 0.9300 .
C1 C2 1.401(5) .
C9 H9 0.9300 .
C2 C3 1.376(6) .
C2 H2 0.9300 .
C35 C36 1.398(5) .
C35 H35 0.9300 .
C27 C28 1.376(5) .
C27 C26 1.379(5) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C26 H26 0.9300 .
C36 H36 0.9300 .
C3 H3 0.9300 .
C62 C63 1.479(6) .
C62 H62A 0.9700 .
C62 H62B 0.9700 .
C13 C14 1.424(5) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C63 C64 1.536(6) .
C63 H63A 0.9700 .
C63 H63B 0.9700 .
C14 C15 1.504(6) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.543(6) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C65 C64 1.507(8) .
C65 C66 1.531(9) .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C16 C17 1.462(8) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C64 H64A 0.9700 .
C64 H64B 0.9700 .
C17 C18 1.566(8) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C66 H66A 0.9600 .
C66 H66B 0.9600 .
C66 H66C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
O2A C4A 1.278(5) .
O2A C1A 1.471(7) .
O1A C4A 1.213(5) .
C4A C3A 1.480(6) .
C3A H3AA 0.9600 .
C3A H3AB 0.9600 .
C3A H3AC 0.9600 .
C2A C1A 1.363(8) .
C2A H2AA 0.9600 .
C2A H2AB 0.9600 .
C2A H2AC 0.9600 .
C1A H1AA 0.9700 .
C1A H1AB 0.9700 .
C1B O1B 1.603(18) .
N1E C2E 1.094(13) .
N1E N1E 1.110(17) 2_576
N1E C2E 1.581(13) 2_576
C1E C2E 1.080(15) .
C1E H1EA 0.9600 .
C1E H1EB 0.9600 .
C1E H1EC 0.9600 .
C2E N1E 1.581(13) 2_576
C1C O1C 1.363(9) .
C1C C2C 1.705(7) .
C1C H1CA 0.9700 .
C1C H1CB 0.9700 .
C2C H2CA 0.9000 .
C2C H2CB 0.8975 .
C2C H2CC 0.9175 .
C3C O2C 1.057(15) .
C3C O1C 1.321(13) .
C3C C4C 1.475(15) .
C4C H4CA 0.9600 .
C4C H4CB 0.9600 .
C4C H4CC 0.9600 .
O1D C1D 1.34(2) .
C1D C1D 1.96(4) 2_586
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
N2 Zn1 N3 C33 177.7(2) . .
N6 Zn1 N3 C33 1.9(2) . .
N5 Zn1 N3 C33 -74.1(2) . .
N7 Zn1 N3 C33 78.1(2) . .
N4 Zn1 N3 C33 -177.69(18) . .
N2 Zn1 N3 C29 2.04(15) . .
N6 Zn1 N3 C29 -173.67(15) . .
N5 Zn1 N3 C29 110.27(17) . .
N7 Zn1 N3 C29 -97.57(17) . .
N4 Zn1 N3 C29 6.7(3) . .
N2 Zn1 N5 C48 5.0(3) . .
N6 Zn1 N5 C48 -177.5(2) . .
N7 Zn1 N5 C48 -172.6(2) . .
N4 Zn1 N5 C48 81.6(2) . .
N3 Zn1 N5 C48 -70.5(2) . .
N2 Zn1 N5 C44 -176.81(19) . .
N6 Zn1 N5 C44 0.71(19) . .
N7 Zn1 N5 C44 5.6(3) . .
N4 Zn1 N5 C44 -100.2(2) . .
N3 Zn1 N5 C44 107.7(2) . .
C53 C54 C49 C50 1.5(4) . .
C53 C54 C49 C41 -176.5(2) . .
N6 Zn1 N2 C21 122.8(10) . .
N5 Zn1 N2 C21 -86.98(18) . .
N7 Zn1 N2 C21 91.86(18) . .
N4 Zn1 N2 C21 -177.08(18) . .
N3 Zn1 N2 C21 0.62(17) . .
N6 Zn1 N2 C23 -58.5(10) . .
N5 Zn1 N2 C23 91.75(18) . .
N7 Zn1 N2 C23 -89.41(18) . .
N4 Zn1 N2 C23 1.65(16) . .
N3 Zn1 N2 C23 179.36(18) . .
N2 Zn1 N6 C39 -28.9(11) . .
N5 Zn1 N6 C39 -179.8(2) . .
N7 Zn1 N6 C39 2.6(2) . .
N4 Zn1 N6 C39 -88.1(2) . .
N3 Zn1 N6 C39 92.1(2) . .
N2 Zn1 N6 C43 149.0(9) . .
N5 Zn1 N6 C43 -1.9(2) . .
N7 Zn1 N6 C43 -179.5(2) . .
N4 Zn1 N6 C43 89.8(2) . .
N3 Zn1 N6 C43 -90.0(2) . .
C49 C54 C53 C52 -0.6(4) . .
C49 C54 C53 C55 176.1(3) . .
C29 N3 C33 C32 0.2(4) . .
Zn1 N3 C33 C32 -175.26(18) . .
C23 C22 C19 C20 0.5(3) . .
C23 C22 C19 C11 -178.7(2) . .
C21 N2 C23 C22 1.9(3) . .
Zn1 N2 C23 C22 -176.81(17) . .
C21 N2 C23 C24 -178.7(2) . .
Zn1 N2 C23 C24 2.5(3) . .
C19 C22 C23 N2 -1.6(3) . .
C19 C22 C23 C24 179.1(2) . .
N4 C24 C23 N2 -7.8(3) . .
C25 C24 C23 N2 171.7(2) . .
N4 C24 C23 C22 171.5(2) . .
C25 C24 C23 C22 -9.0(4) . .
C56 N8 C52 C51 178.0(3) . .
C61 N8 C52 C51 -5.5(5) . .
C56 N8 C52 C53 -0.8(3) . .
C61 N8 C52 C53 175.7(3) . .
C54 C53 C52 N8 178.7(2) . .
C55 C53 C52 N8 1.2(3) . .
C54 C53 C52 C51 -0.2(4) . .
C55 C53 C52 C51 -177.8(3) . .
C54 C49 C50 C51 -1.6(4) . .
C41 C49 C50 C51 176.5(3) . .
C25 C24 N4 C28 2.8(4) . .
C23 C24 N4 C28 -177.7(2) . .
C25 C24 N4 Zn1 -170.45(19) . .
C23 C24 N4 Zn1 9.1(3) . .
N2 Zn1 N4 C28 -178.6(2) . .
N6 Zn1 N4 C28 -2.9(2) . .
N5 Zn1 N4 C28 73.7(2) . .
N7 Zn1 N4 C28 -78.9(2) . .
N3 Zn1 N4 C28 176.79(19) . .
N2 Zn1 N4 C24 -6.02(16) . .
N6 Zn1 N4 C24 169.70(17) . .
N5 Zn1 N4 C24 -113.70(17) . .
N7 Zn1 N4 C24 93.66(18) . .
N3 Zn1 N4 C24 -10.7(3) . .
C54 C49 C41 C42 25.7(4) . .
C50 C49 C41 C42 -152.3(3) . .
C54 C49 C41 C40 -155.6(3) . .
C50 C49 C41 C40 26.4(4) . .
C40 C41 C42 C43 0.7(4) . .
C49 C41 C42 C43 179.5(3) . .
C54 C53 C55 C60 -0.3(5) . .
C52 C53 C55 C60 176.8(3) . .
C54 C53 C55 C56 -178.2(3) . .
C52 C53 C55 C56 -1.1(3) . .
C42 C41 C40 C39 0.7(4) . .
C49 C41 C40 C39 -178.0(3) . .
C11 C12 C7 C8 -0.2(4) . .
C11 C12 C7 C6 179.2(3) . .
N1 C8 C7 C12 -179.5(2) . .
C9 C8 C7 C12 -0.4(4) . .
N1 C8 C7 C6 0.9(3) . .
C9 C8 C7 C6 -179.9(3) . .
C52 N8 C56 C57 -179.9(3) . .
C61 N8 C56 C57 3.5(5) . .
C52 N8 C56 C55 0.1(3) . .
C61 N8 C56 C55 -176.5(2) . .
C60 C55 C56 N8 -177.6(2) . .
C53 C55 C56 N8 0.7(3) . .
C60 C55 C56 C57 2.4(4) . .
C53 C55 C56 C57 -179.4(3) . .
C22 C19 C20 C21 0.2(3) . .
C11 C19 C20 C21 179.4(2) . .
C9 C8 N1 C1 -179.2(3) . .
C7 C8 N1 C1 -0.2(3) . .
C9 C8 N1 C13 11.7(5) . .
C7 C8 N1 C13 -169.2(3) . .
C23 N2 C21 C20 -1.2(3) . .
Zn1 N2 C21 C20 177.52(17) . .
C23 N2 C21 C29 178.4(2) . .
Zn1 N2 C21 C29 -2.9(3) . .
C19 C20 C21 N2 0.1(4) . .
C19 C20 C21 C29 -179.4(2) . .
C45 C46 C47 C48 -0.1(4) . .
C7 C12 C11 C10 0.8(4) . .
C7 C12 C11 C19 -176.5(2) . .
C22 C19 C11 C12 164.7(2) . .
C20 C19 C11 C12 -14.4(4) . .
C22 C19 C11 C10 -12.6(4) . .
C20 C19 C11 C10 168.3(2) . .
C33 N3 C29 C30 0.3(3) . .
Zn1 N3 C29 C30 176.34(18) . .
C33 N3 C29 C21 179.9(2) . .
Zn1 N3 C29 C21 -4.1(2) . .
N2 C21 C29 N3 4.6(3) . .
C20 C21 C29 N3 -175.8(2) . .
N2 C21 C29 C30 -175.8(2) . .
C20 C21 C29 C30 3.7(4) . .
C12 C7 C6 C5 1.6(6) . .
C8 C7 C6 C5 -178.9(3) . .
C12 C7 C6 C1 179.2(3) . .
C8 C7 C6 C1 -1.3(3) . .
N3 C33 C32 C31 -0.7(4) . .
C47 C46 C45 C44 -0.7(4) . .
C48 N5 C44 C45 0.0(4) . .
Zn1 N5 C44 C45 -178.3(2) . .
C48 N5 C44 C43 178.7(2) . .
Zn1 N5 C44 C43 0.4(3) . .
C46 C45 C44 N5 0.8(4) . .
C46 C45 C44 C43 -177.8(3) . .
C33 C32 C31 C30 0.6(4) . .
C56 C55 C60 C59 -1.1(4) . .
C53 C55 C60 C59 -178.7(3) . .
C39 N6 C43 C42 0.0(4) . .
Zn1 N6 C43 C42 -177.9(2) . .
C39 N6 C43 C44 -179.4(2) . .
Zn1 N6 C43 C44 2.7(3) . .
C41 C42 C43 N6 -1.1(4) . .
C41 C42 C43 C44 178.2(3) . .
N5 C44 C43 N6 -1.9(3) . .
C45 C44 C43 N6 176.8(3) . .
N5 C44 C43 C42 178.7(3) . .
C45 C44 C43 C42 -2.6(4) . .
C55 C60 C59 C58 -0.3(4) . .
C44 N5 C48 C47 -0.9(4) . .
Zn1 N5 C48 C47 177.2(2) . .
C46 C47 C48 N5 1.0(4) . .
N4 C24 C25 C26 -1.8(4) . .
C23 C24 C25 C26 178.7(2) . .
C32 C31 C30 C29 -0.1(4) . .
N3 C29 C30 C31 -0.4(4) . .
C21 C29 C30 C31 -179.9(2) . .
C43 N6 C39 C40 1.5(4) . .
Zn1 N6 C39 C40 179.4(2) . .
C43 N6 C39 C38 -179.5(2) . .
Zn1 N6 C39 C38 -1.6(3) . .
C41 C40 C39 N6 -1.9(4) . .
C41 C40 C39 C38 179.2(3) . .
N7 C38 C39 N6 -1.4(4) . .
C37 C38 C39 N6 178.0(3) . .
N7 C38 C39 C40 177.6(3) . .
C37 C38 C39 C40 -3.0(5) . .
C60 C59 C58 C57 0.6(5) . .
C59 C58 C57 C56 0.6(4) . .
N8 C56 C57 C58 177.9(3) . .
C55 C56 C57 C58 -2.1(4) . .
C12 C11 C10 C9 -0.8(4) . .
C19 C11 C10 C9 176.6(3) . .
C1 C6 C5 C4 2.0(4) . .
C7 C6 C5 C4 179.3(3) . .
N7 C38 C37 C36 -0.7(5) . .
C39 C38 C37 C36 179.9(3) . .
C52 N8 C61 C62 106.9(3) . .
C56 N8 C61 C62 -77.2(4) . .
C6 C5 C4 C3 -2.8(5) . .
C49 C50 C51 C52 0.7(4) . .
N8 C52 C51 C50 -178.5(3) . .
C53 C52 C51 C50 0.2(4) . .
C8 N1 C1 C6 -0.7(3) . .
C13 N1 C1 C6 168.5(3) . .
C8 N1 C1 C2 179.5(3) . .
C13 N1 C1 C2 -11.3(5) . .
C5 C6 C1 N1 179.3(3) . .
C7 C6 C1 N1 1.3(3) . .
C5 C6 C1 C2 -0.9(5) . .
C7 C6 C1 C2 -178.9(3) . .
C11 C10 C9 C8 0.2(4) . .
N1 C8 C9 C10 179.3(3) . .
C7 C8 C9 C10 0.4(4) . .
N1 C1 C2 C3 -179.6(3) . .
C6 C1 C2 C3 0.6(5) . .
N7 C34 C35 C36 -0.1(6) . .
C24 N4 C28 C27 -1.8(4) . .
Zn1 N4 C28 C27 170.5(2) . .
C26 C27 C28 N4 -0.2(4) . .
C24 C25 C26 C27 -0.3(4) . .
C28 C27 C26 C25 1.2(4) . .
C38 C37 C36 C35 -0.2(6) . .
C34 C35 C36 C37 0.6(6) . .
C1 C2 C3 C4 -1.5(6) . .
C5 C4 C3 C2 2.7(6) . .
N8 C61 C62 C63 -59.5(4) . .
C8 N1 C13 C14 102.8(4) . .
C1 N1 C13 C14 -64.6(4) . .
C61 C62 C63 C64 179.6(3) . .
N1 C13 C14 C15 -57.4(5) . .
C13 C14 C15 C16 176.0(4) . .
C14 C15 C16 C17 180.0(5) . .
C66 C65 C64 C63 -176.0(4) . .
C62 C63 C64 C65 -176.7(4) . .
C15 C16 C17 C18 -179.3(5) . .
C1A O2A C4A O1A 3.0(5) . .
C1A O2A C4A C3A -178.1(3) . .
C4A O2A C1A C2A 161.5(4) . .
N1E N1E C2E C1E -174(7) 2_576 .
C2E N1E C2E C1E -174(7) 2_576 .
C2E N1E C2E N1E 0.000(4) 2_576 2_576
O2C C3C O1C C1C -20.8(18) . .
C4C C3C O1C C1C -176.4(10) . .
C2C C1C O1C C3C 176.0(10) . .
C35 C34 N7 C38 -0.8(5) . .
C35 C34 N7 Zn1 176.0(3) . .
C37 C38 N7 C34 1.2(5) . .
C39 C38 N7 C34 -179.4(3) . .
C37 C38 N7 Zn1 -175.9(3) . .
C39 C38 N7 Zn1 3.5(3) . .
N2 Zn1 N7 C34 -2.7(3) . .
N6 Zn1 N7 C34 179.9(3) . .
N5 Zn1 N7 C34 175.0(2) . .
N4 Zn1 N7 C34 -79.0(3) . .
N3 Zn1 N7 C34 73.2(3) . .
N2 Zn1 N7 C38 174.1(2) . .
N6 Zn1 N7 C38 -3.3(2) . .
N5 Zn1 N7 C38 -8.2(3) . .
N4 Zn1 N7 C38 97.8(2) . .
N3 Zn1 N7 C38 -110.0(2) . .
