#------------------------------------------------------------------------------
#$Date: 2019-11-02 07:15:26 +0200 (Sat, 02 Nov 2019) $
#$Revision: 220914 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/77/4127736.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_4127736
loop_
_publ_author_name
'Wei, Jianwei'
'Zhao, Liang'
'He, Cheng'
'Zheng, Sijia'
'Reek, Joost N. H.'
'Duan, Chunying'
_publ_section_title
;
 Metal-Organic Capsules with NADH Mimics as Switchable Selectivity
 Regulators for Photocatalytic Transfer Hydrogenation.
;
_journal_issue                   32
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12707
_journal_page_last               12716
_journal_paper_doi               10.1021/jacs.9b05351
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C145 H122 F24 N34 O40 S8 Zn4'
_chemical_formula_weight         3954.73
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_cell_setting           Orthorhombic'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.0970(19)
_cell_length_b                   21.105(2)
_cell_length_c                   23.148(2)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.28
_cell_volume                     9329.6(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            57606
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_max  0.8785
_exptl_absorpt_correction_T_min  0.8019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4028
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.018(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1138
_refine_ls_number_reflns         16389
_refine_ls_number_restraints     133
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0561
_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)+(0.1090P)²+0.3300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1620
_reflns_number_gt                13543
_reflns_number_total             16389
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9b05351_si_003.cif
_cod_data_source_block           1
_cod_original_cell_volume        9329.7(15)
_cod_original_sg_symbol_H-M      P2(1)2(1)2
_cod_database_code               4127736
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -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 -0.29641(3) 0.43918(2) 0.72324(2) 0.03387(13) Uani 1 1 d . . .
Zn2 Zn -0.06673(2) 0.81381(2) 0.77786(2) 0.03268(13) Uani 1 1 d . . .
O1 O -0.23920(17) 0.50998(14) 0.77267(13) 0.0405(7) Uani 1 1 d . . .
O2 O -0.11907(17) 0.72507(15) 0.80099(12) 0.0390(7) Uani 1 1 d . . .
O3 O -0.3093(4) 0.6695(4) 1.0268(4) 0.141(3) Uani 1 1 d DU . .
O4 O -0.20774(18) 0.38107(15) 0.69959(13) 0.0418(8) Uani 1 1 d . . .
O5 O -0.01062(15) 0.23294(14) 0.72705(12) 0.0361(7) Uani 1 1 d . . .
O6 O -0.1658(3) 0.1579(2) 0.4986(2) 0.0831(14) Uani 1 1 d . . .
N1 N -0.35657(19) 0.35182(16) 0.72322(18) 0.0381(8) Uani 1 1 d . . .
N2 N -0.3179(2) 0.42072(18) 0.81005(16) 0.0394(9) Uani 1 1 d . . .
N3 N -0.2954(2) 0.46548(19) 0.84820(17) 0.0461(10) Uani 1 1 d . . .
H3A H -0.3069 0.4647 0.8850 0.055 Uiso 1 1 calc R . .
N4 N -0.0774(2) 0.74744(19) 0.88993(15) 0.0392(9) Uani 1 1 d . . .
H4A H -0.0737 0.7391 0.9271 0.047 Uiso 1 1 calc R . .
N5 N -0.04335(19) 0.79652(17) 0.86424(15) 0.0325(8) Uani 1 1 d . . .
N6 N 0.0112(2) 0.88550(18) 0.80069(17) 0.0402(9) Uani 1 1 d . . .
N7 N -0.2038(3) 0.6023(3) 0.95756(18) 0.0704(16) Uani 1 1 d . . .
N8 N -0.3706(2) 0.51339(17) 0.69958(16) 0.0356(8) Uani 1 1 d . . .
N9 N -0.27431(19) 0.46027(16) 0.63732(16) 0.0322(8) Uani 1 1 d . . .
N10 N -0.22414(18) 0.42518(17) 0.61140(15) 0.0337(8) Uani 1 1 d . . .
H10A H -0.2116 0.4306 0.5751 0.040 Uiso 1 1 calc R . .
N11 N 0.0565(2) 0.20146(18) 0.65162(16) 0.0374(9) Uani 1 1 d . . .
H11A H 0.0653 0.1990 0.6144 0.045 Uiso 1 1 calc R . .
N12 N 0.10058(18) 0.17817(18) 0.69247(15) 0.0352(8) Uani 1 1 d . . .
N13 N 0.16591(19) 0.13726(17) 0.78293(16) 0.0351(8) Uani 1 1 d . . .
N14 N -0.0997(2) 0.2782(2) 0.54117(16) 0.0492(11) Uani 1 1 d . . .
C1 C -0.3730(3) 0.3152(2) 0.6776(2) 0.0454(11) Uani 1 1 d . . .
H1A H -0.3593 0.3286 0.6401 0.054 Uiso 1 1 calc R . .
C2 C -0.4094(3) 0.2586(3) 0.6836(3) 0.0555(14) Uani 1 1 d . . .
H2A H -0.4200 0.2335 0.6507 0.067 Uiso 1 1 calc R . .
C3 C -0.4298(3) 0.2390(3) 0.7381(3) 0.0596(15) Uani 1 1 d . . .
H3B H -0.4553 0.2007 0.7429 0.072 Uiso 1 1 calc R . .
C4 C -0.4129(3) 0.2755(2) 0.7849(3) 0.0546(13) Uani 1 1 d . . .
H4B H -0.4258 0.2626 0.8228 0.065 Uiso 1 1 calc R . .
C5 C -0.3765(2) 0.3319(2) 0.7762(2) 0.0410(10) Uani 1 1 d . . .
C6 C -0.3551(3) 0.3729(2) 0.8241(2) 0.0453(12) Uani 1 1 d . . .
H6A H -0.3680 0.3644 0.8630 0.054 Uiso 1 1 calc R . .
C7 C -0.2537(3) 0.5119(2) 0.82512(19) 0.0421(11) Uani 1 1 d . . .
C8 C -0.2285(3) 0.5621(3) 0.86285(19) 0.0515(13) Uani 1 1 d . . .
C9 C -0.2010(3) 0.6215(2) 0.8321(2) 0.0480(12) Uani 1 1 d . . .
H9A H -0.1678 0.6077 0.8012 0.058 Uiso 1 1 calc R . .
C10 C -0.1597(3) 0.6609(2) 0.8770(2) 0.0453(12) Uani 1 1 d . . .
C11 C -0.1181(2) 0.7118(2) 0.85313(18) 0.0360(10) Uani 1 1 d . . .
C12 C 0.0005(2) 0.8317(2) 0.89031(19) 0.0393(10) Uani 1 1 d . . .
H12A H 0.0114 0.8254 0.9299 0.047 Uiso 1 1 calc R . .
C13 C 0.0332(2) 0.8818(2) 0.8572(2) 0.0367(10) Uani 1 1 d . . .
C14 C 0.0832(3) 0.9215(3) 0.8788(2) 0.0510(13) Uani 1 1 d . . .
H14A H 0.0972 0.9177 0.9180 0.061 Uiso 1 1 calc R . .
C15 C 0.1138(3) 0.9673(3) 0.8439(3) 0.0601(15) Uani 1 1 d . . .
H15A H 0.1478 0.9957 0.8590 0.072 Uiso 1 1 calc R . .
C16 C 0.0938(4) 0.9704(3) 0.7871(3) 0.0713(18) Uani 1 1 d . . .
H16A H 0.1149 1.0001 0.7616 0.086 Uiso 1 1 calc R . .
C17 C 0.0411(3) 0.9287(2) 0.7673(2) 0.0532(13) Uani 1 1 d . . .
H17A H 0.0265 0.9317 0.7281 0.064 Uiso 1 1 calc R . .
C18 C -0.2588(3) 0.6594(3) 0.8041(3) 0.0539(14) Uani 1 1 d . . .
C19 C -0.2606(4) 0.6706(3) 0.7446(3) 0.0660(16) Uani 1 1 d . . .
H19A H -0.2251 0.6524 0.7211 0.079 Uiso 1 1 calc R . .
C20 C -0.3115(4) 0.7068(4) 0.7184(4) 0.092(2) Uani 1 1 d . . .
H20A H -0.3104 0.7145 0.6780 0.110 Uiso 1 1 calc R . .
C21 C -0.3643(5) 0.7317(4) 0.7527(5) 0.095(2) Uani 1 1 d . . .
H21A H -0.4005 0.7558 0.7351 0.114 Uiso 1 1 calc R . .
C22 C -0.3654(5) 0.7228(4) 0.8093(5) 0.102(3) Uani 1 1 d . . .
H22A H -0.4012 0.7417 0.8318 0.122 Uiso 1 1 calc R . .
C23 C -0.3139(4) 0.6855(4) 0.8363(3) 0.0796(19) Uani 1 1 d . . .
H23A H -0.3165 0.6778 0.8767 0.095 Uiso 1 1 calc R . .
C24 C -0.2312(3) 0.5567(3) 0.9210(2) 0.0602(16) Uani 1 1 d . . .
H24A H -0.2526 0.5203 0.9373 0.072 Uiso 1 1 calc R . .
C25 C -0.1670(3) 0.6521(3) 0.9336(2) 0.0590(15) Uani 1 1 d . . .
H25A H -0.1458 0.6819 0.9590 0.071 Uiso 1 1 calc R . .
C26 C -0.2102(4) 0.5955(3) 1.0206(2) 0.0679(18) Uani 1 1 d . . .
H26A H -0.2363 0.5561 1.0293 0.082 Uiso 1 1 calc R . .
H26B H -0.1629 0.5914 1.0376 0.082 Uiso 1 1 calc R . .
C27 C -0.2461(5) 0.6488(4) 1.0475(3) 0.092(3) Uani 1 1 d DU . .
C28 C -0.2271(7) 0.6853(4) 1.0940(3) 0.128(4) Uani 1 1 d DU . .
H28A H -0.1848 0.6809 1.1152 0.154 Uiso 1 1 calc R . .
C29 C -0.2788(7) 0.7296(6) 1.1056(5) 0.137(4) Uani 1 1 d DU . .
H29A H -0.2787 0.7605 1.1354 0.165 Uiso 1 1 calc R . .
C30 C -0.3305(6) 0.7193(5) 1.0651(5) 0.132(4) Uani 1 1 d DU . .
H30A H -0.3735 0.7419 1.0629 0.159 Uiso 1 1 calc R . .
C31 C -0.4180(3) 0.5423(2) 0.7333(2) 0.0460(12) Uani 1 1 d . . .
H31A H -0.4230 0.5282 0.7721 0.055 Uiso 1 1 calc R . .
C32 C -0.4604(3) 0.5920(3) 0.7145(3) 0.0552(14) Uani 1 1 d . . .
H32A H -0.4943 0.6104 0.7394 0.066 Uiso 1 1 calc R . .
C33 C -0.4519(3) 0.6133(3) 0.6595(3) 0.0586(15) Uani 1 1 d . . .
H33A H -0.4795 0.6475 0.6457 0.070 Uiso 1 1 calc R . .
C34 C -0.4030(3) 0.5853(3) 0.6239(2) 0.0498(13) Uani 1 1 d . . .
H34A H -0.3964 0.5997 0.5854 0.060 Uiso 1 1 calc R . .
C35 C -0.3634(2) 0.5350(2) 0.6458(2) 0.0378(10) Uani 1 1 d . . .
C36 C -0.3100(2) 0.5031(2) 0.61109(19) 0.0384(10) Uani 1 1 d . . .
H36A H -0.3021 0.5135 0.5717 0.046 Uiso 1 1 calc R . .
C37 C -0.1945(2) 0.3805(2) 0.6467(2) 0.0375(10) Uani 1 1 d . . .
C38 C -0.1513(3) 0.3311(3) 0.6216(2) 0.0491(13) Uani 1 1 d . . .
C39 C -0.1231(3) 0.2809(3) 0.6644(2) 0.0490(13) Uani 1 1 d . . .
H39A H -0.1093 0.3026 0.7011 0.059 Uiso 1 1 calc R . .
C40 C -0.0557(3) 0.2538(2) 0.6348(2) 0.0474(12) Uani 1 1 d . . .
C41 C -0.0031(2) 0.2294(2) 0.67360(19) 0.0346(10) Uani 1 1 d . . .
C42 C 0.1591(3) 0.1525(3) 0.6810(2) 0.0458(12) Uani 1 1 d . . .
H42A H 0.1759 0.1480 0.6426 0.055 Uiso 1 1 calc R . .
C43 C 0.1989(2) 0.1304(2) 0.7308(2) 0.0415(11) Uani 1 1 d . . .
C44 C 0.2656(3) 0.1040(3) 0.7270(3) 0.0694(17) Uani 1 1 d . . .
H44A H 0.2871 0.0977 0.6904 0.083 Uiso 1 1 calc R . .
C45 C 0.2995(3) 0.0874(4) 0.7769(3) 0.0772(19) Uani 1 1 d . . .
H45A H 0.3459 0.0711 0.7751 0.093 Uiso 1 1 calc R . .
C46 C 0.2677(3) 0.0938(4) 0.8284(3) 0.0692(18) Uani 1 1 d . . .
H46A H 0.2907 0.0813 0.8629 0.083 Uiso 1 1 calc R . .
C47 C 0.2006(3) 0.1192(3) 0.8300(2) 0.0475(12) Uani 1 1 d . . .
H47A H 0.1784 0.1239 0.8664 0.057 Uiso 1 1 calc R . .
C48 C -0.1768(3) 0.2278(3) 0.6786(3) 0.0578(15) Uani 1 1 d . . .
C49 C -0.1779(4) 0.2026(4) 0.7331(3) 0.0785(19) Uani 1 1 d . . .
H49A H -0.1475 0.2188 0.7620 0.094 Uiso 1 1 calc R . .
C50 C -0.2243(5) 0.1521(4) 0.7465(4) 0.097(3) Uani 1 1 d . . .
H50A H -0.2231 0.1336 0.7839 0.116 Uiso 1 1 calc R . .
C51 C -0.2697(4) 0.1302(4) 0.7073(5) 0.092(3) Uani 1 1 d . . .
H51A H -0.3025 0.0980 0.7169 0.110 Uiso 1 1 calc R . .
C52 C -0.2676(4) 0.1557(4) 0.6529(5) 0.096(3) Uani 1 1 d . . .
H52A H -0.2977 0.1386 0.6242 0.115 Uiso 1 1 calc R . .
C53 C -0.2241(3) 0.2048(3) 0.6380(3) 0.0649(16) Uani 1 1 d . . .
H53A H -0.2263 0.2228 0.6005 0.078 Uiso 1 1 calc R . .
C54 C -0.1444(2) 0.3228(2) 0.56379(19) 0.0425(11) Uani 1 1 d . . .
H54A H -0.1712 0.3484 0.5383 0.051 Uiso 1 1 calc R . .
C55 C -0.0518(2) 0.2484(2) 0.5765(2) 0.0409(11) Uani 1 1 d . . .
H55A H -0.0156 0.2236 0.5597 0.049 Uiso 1 1 calc R . .
C56 C -0.1078(3) 0.2586(3) 0.4803(2) 0.0534(14) Uani 1 1 d . . .
H56A H -0.1136 0.2965 0.4556 0.064 Uiso 1 1 calc R . .
H56B H -0.0654 0.2356 0.4674 0.064 Uiso 1 1 calc R . .
C57 C -0.1695(3) 0.2174(3) 0.4748(3) 0.0663(17) Uani 1 1 d . . .
C58 C -0.2370(5) 0.2268(5) 0.4539(4) 0.100(3) Uani 1 1 d . . .
H58A H -0.2541 0.2645 0.4363 0.120 Uiso 1 1 calc R . .
C59 C -0.2749(6) 0.1717(6) 0.4632(5) 0.129(4) Uani 1 1 d . . .
H59A H -0.3217 0.1640 0.4511 0.154 Uiso 1 1 calc R . .
C60 C -0.2329(6) 0.1304(5) 0.4929(4) 0.108(3) Uani 1 1 d . . .
H60A H -0.2466 0.0901 0.5072 0.129 Uiso 1 1 calc R . .
N01 N -0.067(2) 0.3863(13) 0.8362(17) 0.411(15) Uiso 0.50 1 d PDU . .
O01 O 0.054(2) 0.4097(17) 0.5997(19) 0.380(18) Uiso 0.50 1 d PDU . .
O02 O -0.036(2) 0.4115(16) 0.881(2) 0.46(2) Uiso 0.50 1 d PDU . .
O03 O -0.124(2) 0.3560(16) 0.8411(15) 0.317(15) Uiso 0.50 1 d PDU . .
C01 C 0.084(2) 0.4340(17) 0.6425(19) 0.411(16) Uiso 0.50 1 d PDU . .
H01A H 0.1263 0.4568 0.6394 0.494 Uiso 0.50 1 calc PR . .
C02 C 0.050(2) 0.4250(15) 0.6948(17) 0.422(15) Uiso 0.50 1 d PDU . .
C03 C -0.012(2) 0.3907(14) 0.6912(16) 0.433(16) Uiso 0.50 1 d PDU . .
H03A H -0.0272 0.3753 0.6548 0.519 Uiso 0.50 1 calc PR . .
C04 C -0.0505(19) 0.3788(14) 0.7400(18) 0.436(16) Uiso 0.50 1 d PDU . .
H04A H -0.0932 0.3561 0.7363 0.523 Uiso 0.50 1 calc PR . .
C05 C -0.0302(19) 0.3979(13) 0.7927(16) 0.423(15) Uiso 0.50 1 d PDU . .
C06 C 0.031(2) 0.4327(16) 0.7977(17) 0.432(16) Uiso 0.50 1 d PDU . .
H06A H 0.0470 0.4474 0.8343 0.519 Uiso 0.50 1 calc PR . .
C07 C 0.070(2) 0.4453(17) 0.7482(19) 0.425(16) Uiso 0.50 1 d PDU . .
H07A H 0.1118 0.4691 0.7516 0.510 Uiso 0.50 1 calc PR . .
S01 S 0.34518(7) -0.42629(6) 0.01112(5) 0.0491(3) Uani 1 1 d . . .
C001 C 0.3009(5) -0.3526(3) -0.0077(3) 0.079(2) Uani 1 1 d . . .
F11 F 0.2490(3) -0.3633(3) -0.0427(2) 0.1133(17) Uani 1 1 d . . .
F12 F 0.3457(3) -0.3135(2) -0.0352(2) 0.1107(16) Uani 1 1 d . . .
F13 F 0.2780(3) -0.3222(2) 0.03870(18) 0.1029(15) Uani 1 1 d . . .
O11 O 0.3626(2) -0.45219(19) -0.04510(15) 0.0597(10) Uani 1 1 d . . .
O12 O 0.4029(2) -0.4064(2) 0.04563(18) 0.0720(12) Uani 1 1 d . . .
O13 O 0.2932(3) -0.4617(2) 0.04170(17) 0.0681(11) Uani 1 1 d . . .
S02 S 0.39337(7) -0.33736(8) 0.51457(6) 0.0553(4) Uani 1 1 d . . .
C002 C 0.4319(4) -0.4169(4) 0.5131(3) 0.0791(19) Uani 1 1 d . . .
F21 F 0.3894(3) -0.4585(2) 0.4865(2) 0.1086(16) Uani 1 1 d . . .
F22 F 0.4918(2) -0.4159(2) 0.4845(2) 0.1081(15) Uani 1 1 d . . .
F23 F 0.4430(2) -0.4376(2) 0.5665(2) 0.0992(14) Uani 1 1 d . . .
O21 O 0.3865(2) -0.3204(3) 0.45472(15) 0.0724(12) Uani 1 1 d . . .
O22 O 0.4456(2) -0.3019(2) 0.54533(19) 0.0751(13) Uani 1 1 d . . .
O23 O 0.3277(2) -0.3468(2) 0.54376(16) 0.0652(11) Uani 1 1 d . . .
S03 S 0.20205(8) -0.45161(8) 0.43979(6) 0.0617(4) Uani 1 1 d . . .
C003 C 0.1218(8) -0.4799(12) 0.4191(5) 0.192(8) Uani 1 1 d U . .
F31 F 0.1121(6) -0.4748(9) 0.3616(4) 0.329(10) Uani 1 1 d . . .
F32 F 0.0695(4) -0.4563(9) 0.4492(5) 0.285(8) Uani 1 1 d . . .
F33 F 0.1150(8) -0.5439(8) 0.4311(5) 0.289(9) Uani 1 1 d U . .
O31 O 0.2485(4) -0.4866(4) 0.4040(3) 0.130(2) Uani 1 1 d . . .
O32 O 0.1998(4) -0.3853(3) 0.4268(2) 0.1022(18) Uani 1 1 d . . .
O33 O 0.2056(3) -0.4670(2) 0.50038(17) 0.0801(13) Uani 1 1 d . . .
S04 S 0.49151(12) -0.20616(10) -0.04754(8) 0.0876(6) Uani 1 1 d D . .
C004 C 0.5755(8) -0.1675(8) -0.0612(8) 0.136(7) Uiso 0.619(13) 1 d PD A 1
F41 F 0.5656(8) -0.1458(7) -0.1179(6) 0.182(6) Uiso 0.619(13) 1 d PD A 1
F42 F 0.6266(6) -0.2071(5) -0.0582(5) 0.139(4) Uiso 0.619(13) 1 d PD A 1
F43 F 0.5883(17) -0.1159(11) -0.0336(11) 0.329(14) Uiso 0.619(13) 1 d PD A 1
C04' C 0.5600(12) -0.1469(12) -0.0479(12) 0.34(5) Uiso 0.381(13) 1 d PD A 2
F41' F 0.6081(16) -0.1436(16) -0.0882(11) 0.228(13) Uiso 0.381(13) 1 d PD A 2
F42' F 0.5996(9) -0.1380(8) -0.0010(7) 0.128(6) Uiso 0.381(13) 1 d PD A 2
F43' F 0.5270(13) -0.0918(11) -0.0543(9) 0.187(10) Uiso 0.381(13) 1 d PD A 2
O41 O 0.4914(4) -0.2288(4) 0.0060(2) 0.137(3) Uani 1 1 d . A .
O42 O 0.4910(5) -0.2472(7) -0.0936(3) 0.214(6) Uani 1 1 d . A .
O43 O 0.4344(7) -0.1643(8) -0.0564(6) 0.316(11) Uani 1 1 d . A .
N101 N 0.4963(5) -0.4202(7) -0.1510(4) 0.157(4) Uani 1 1 d . . .
C101 C 0.5462(5) -0.4039(5) -0.0499(4) 0.099(3) Uani 1 1 d . . .
H10C H 0.5933 -0.4221 -0.0472 0.148 Uiso 1 1 calc R . .
H10D H 0.5154 -0.4248 -0.0220 0.148 Uiso 1 1 calc R . .
H10E H 0.5483 -0.3584 -0.0415 0.148 Uiso 1 1 calc R . .
C102 C 0.5199(5) -0.4131(5) -0.1063(4) 0.100(3) Uani 1 1 d . . .
N201 N 0.4272(5) -0.4599(4) 0.3463(4) 0.116(3) Uani 1 1 d . . .
C201 C 0.3845(5) -0.5661(4) 0.3862(4) 0.101(3) Uani 1 1 d . . .
H20C H 0.4081 -0.5761 0.4226 0.151 Uiso 1 1 calc R . .
H20D H 0.3942 -0.5994 0.3579 0.151 Uiso 1 1 calc R . .
H20E H 0.3339 -0.5633 0.3927 0.151 Uiso 1 1 calc R . .
C202 C 0.4096(4) -0.5068(4) 0.3648(3) 0.081(2) Uani 1 1 d . . .
C301 C 0.446(2) -0.072(3) 0.7820(18) 0.25(2) Uiso 0.50 1 d PD B 1
C302 C 0.3866(17) -0.0718(17) 0.8241(14) 0.181(12) Uiso 0.50 1 d PD B 1
H30B H 0.3428 -0.0621 0.8039 0.272 Uiso 0.50 1 calc PR B 1
H30C H 0.3952 -0.0395 0.8537 0.272 Uiso 0.50 1 calc PR B 1
H30D H 0.3828 -0.1135 0.8425 0.272 Uiso 0.50 1 calc PR B 1
N301 N 0.487(2) -0.073(2) 0.7479(15) 0.264(16) Uiso 0.50 1 d PD B 1
O1W O 0.4521(16) -0.002(2) 0.7775(14) 0.281(14) Uiso 0.50 1 d P C 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'
S S 0.1246 0.1234 '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
N9 Zn1 N2 178.36(14) . .
N9 Zn1 O4 73.76(13) . .
N2 Zn1 O4 106.99(14) . .
N9 Zn1 N1 106.77(15) . .
N2 Zn1 N1 74.79(15) . .
O4 Zn1 N1 86.14(14) . .
N9 Zn1 O1 104.70(12) . .
N2 Zn1 O1 73.80(13) . .
O4 Zn1 O1 97.44(13) . .
N1 Zn1 O1 148.04(13) . .
N9 Zn1 N8 74.83(14) . .
N2 Zn1 N8 104.34(15) . .
O4 Zn1 N8 148.48(13) . .
N1 Zn1 N8 105.42(14) . .
O1 Zn1 N8 88.00(13) . .
N5 Zn2 N12 172.28(15) . 2_565
N5 Zn2 O5 107.49(12) . 2_565
N12 Zn2 O5 74.30(12) 2_565 2_565
N5 Zn2 N13 102.70(14) . 2_565
N12 Zn2 N13 74.99(14) 2_565 2_565
O5 Zn2 N13 149.23(13) 2_565 2_565
N5 Zn2 N6 75.11(15) . .
N12 Zn2 N6 112.56(15) 2_565 .
O5 Zn2 N6 88.95(14) 2_565 .
N13 Zn2 N6 104.65(14) 2_565 .
N5 Zn2 O2 73.33(13) . .
N12 Zn2 O2 99.18(13) 2_565 .
O5 Zn2 O2 93.17(12) 2_565 .
N13 Zn2 O2 89.74(13) 2_565 .
N6 Zn2 O2 147.50(14) . .
C7 O1 Zn1 115.0(3) . .
C11 O2 Zn2 115.1(3) . .
C27 O3 C30 105.4(8) . .
C37 O4 Zn1 114.3(3) . .
C41 O5 Zn2 116.1(3) . 2_565
C57 O6 C60 106.9(7) . .
C1 N1 C5 117.9(4) . .
C1 N1 Zn1 127.7(3) . .
C5 N1 Zn1 114.4(3) . .
C6 N2 N3 123.9(4) . .
C6 N2 Zn1 120.2(3) . .
N3 N2 Zn1 115.6(3) . .
N2 N3 C7 115.2(4) . .
N5 N4 C11 114.6(3) . .
C12 N5 N4 123.5(4) . .
C12 N5 Zn2 119.7(3) . .
N4 N5 Zn2 116.8(3) . .
C17 N6 C13 117.6(4) . .
C17 N6 Zn2 128.9(3) . .
C13 N6 Zn2 113.4(3) . .
C25 N7 C24 118.4(4) . .
C25 N7 C26 121.0(5) . .
C24 N7 C26 120.5(5) . .
C35 N8 C31 117.2(4) . .
C35 N8 Zn1 114.4(3) . .
C31 N8 Zn1 128.2(3) . .
C36 N9 N10 123.5(4) . .
C36 N9 Zn1 119.7(3) . .
N10 N9 Zn1 116.8(3) . .
N9 N10 C37 113.9(4) . .
N12 N11 C41 114.1(3) . .
C42 N12 N11 123.7(4) . .
C42 N12 Zn2 120.3(3) . 2_565
N11 N12 Zn2 116.0(3) . 2_565
C47 N13 C43 117.5(4) . .
C47 N13 Zn2 128.2(3) . 2_565
C43 N13 Zn2 114.0(3) . 2_565
C54 N14 C55 119.9(4) . .
C54 N14 C56 119.3(4) . .
C55 N14 C56 120.6(4) . .
N1 C1 C2 122.2(5) . .
C3 C2 C1 119.3(5) . .
C4 C3 C2 119.2(5) . .
C3 C4 C5 118.9(5) . .
N1 C5 C4 122.6(5) . .
N1 C5 C6 115.2(4) . .
C4 C5 C6 122.2(5) . .
N2 C6 C5 115.4(4) . .
O1 C7 N3 119.0(4) . .
O1 C7 C8 122.4(4) . .
N3 C7 C8 118.6(4) . .
C24 C8 C7 121.6(5) . .
C24 C8 C9 122.9(5) . .
C7 C8 C9 115.5(4) . .
C18 C9 C8 112.5(5) . .
C18 C9 C10 112.1(4) . .
C8 C9 C10 107.6(4) . .
C25 C10 C11 122.4(5) . .
C25 C10 C9 122.2(5) . .
C11 C10 C9 115.1(4) . .
O2 C11 N4 119.1(4) . .
O2 C11 C10 122.1(4) . .
N4 C11 C10 118.7(4) . .
N5 C12 C13 117.3(4) . .
C14 C13 N6 121.8(5) . .
C14 C13 C12 123.7(4) . .
N6 C13 C12 114.5(4) . .
C13 C14 C15 120.6(5) . .
C16 C15 C14 118.3(5) . .
C15 C16 C17 118.6(5) . .
N6 C17 C16 123.1(5) . .
C19 C18 C23 116.0(6) . .
C19 C18 C9 122.1(6) . .
C23 C18 C9 121.9(6) . .
C20 C19 C18 123.0(7) . .
C19 C20 C21 118.2(8) . .
C22 C21 C20 121.5(8) . .
C21 C22 C23 120.7(9) . .
C18 C23 C22 120.5(7) . .
C8 C24 N7 122.4(5) . .
C10 C25 N7 123.6(5) . .
C27 C26 N7 112.8(6) . .
O3 C27 C28 109.2(8) . .
O3 C27 C26 120.7(8) . .
C28 C27 C26 130.1(9) . .
C27 C28 C29 110.0(9) . .
C30 C29 C28 105.8(9) . .
C29 C30 O3 109.5(9) . .
N8 C31 C32 123.5(5) . .
C33 C32 C31 118.2(5) . .
C32 C33 C34 119.9(5) . .
C33 C34 C35 118.3(5) . .
N8 C35 C34 122.9(4) . .
N8 C35 C36 115.3(4) . .
C34 C35 C36 121.8(4) . .
N9 C36 C35 115.7(4) . .
O4 C37 N10 119.6(4) . .
O4 C37 C38 121.0(4) . .
N10 C37 C38 119.3(4) . .
C54 C38 C37 123.0(4) . .
C54 C38 C39 120.6(4) . .
C37 C38 C39 115.6(4) . .
C38 C39 C48 113.5(5) . .
C38 C39 C40 104.8(4) . .
C48 C39 C40 111.8(4) . .
C55 C40 C41 123.5(4) . .
C55 C40 C39 120.8(4) . .
C41 C40 C39 115.4(4) . .
O5 C41 N11 119.1(4) . .
O5 C41 C40 121.0(4) . .
N11 C41 C40 119.8(4) . .
N12 C42 C43 115.5(4) . .
N13 C43 C44 121.3(5) . .
N13 C43 C42 115.0(4) . .
C44 C43 C42 123.7(5) . .
C45 C44 C43 118.8(6) . .
C46 C45 C44 120.5(5) . .
C45 C46 C47 118.7(5) . .
N13 C47 C46 123.2(5) . .
C49 C48 C53 118.4(6) . .
C49 C48 C39 119.0(6) . .
C53 C48 C39 122.6(5) . .
C48 C49 C50 120.3(8) . .
C51 C50 C49 120.9(8) . .
C50 C51 C52 118.0(8) . .
C51 C52 C53 123.1(9) . .
C52 C53 C48 119.2(7) . .
C38 C54 N14 121.7(4) . .
C40 C55 N14 121.0(4) . .
C57 C56 N14 109.5(5) . .
O6 C57 C58 108.6(7) . .
O6 C57 C56 117.7(6) . .
C58 C57 C56 133.4(7) . .
C59 C58 C57 108.0(9) . .
C60 C59 C58 107.8(9) . .
C59 C60 O6 108.5(9) . .
C05 N01 O03 131(3) . .
C05 N01 O02 108(2) . .
O03 N01 O02 121(3) . .
O01 C01 C02 115(3) . .
C07 C02 C03 117.3(16) . .
C07 C02 C01 128(2) . .
C03 C02 C01 114.6(19) . .
C04 C03 C02 120.3(16) . .
C05 C04 C03 122.4(16) . .
N01 C05 C04 121(2) . .
N01 C05 C06 121(2) . .
C04 C05 C06 118.6(16) . .
C07 C06 C05 118.7(16) . .
C02 C07 C06 122.7(16) . .
O12 S01 O13 114.4(3) . .
O12 S01 O11 115.9(3) . .
O13 S01 O11 114.0(2) . .
O12 S01 C001 104.0(3) . .
O13 S01 C001 104.0(3) . .
O11 S01 C001 102.3(3) . .
F11 C001 F13 109.8(7) . .
F11 C001 F12 107.2(6) . .
F13 C001 F12 107.3(6) . .
F11 C001 S01 110.7(5) . .
F13 C001 S01 111.8(5) . .
F12 C001 S01 109.9(6) . .
O22 S02 O21 114.3(3) . .
O22 S02 O23 116.5(3) . .
O21 S02 O23 114.0(2) . .
O22 S02 C002 102.0(3) . .
O21 S02 C002 104.3(3) . .
O23 S02 C002 103.4(3) . .
F22 C002 F23 109.5(6) . .
F22 C002 F21 107.6(6) . .
F23 C002 F21 107.9(6) . .
F22 C002 S02 110.0(5) . .
F23 C002 S02 110.4(5) . .
F21 C002 S02 111.3(5) . .
O31 S03 O32 113.9(4) . .
O31 S03 O33 114.9(4) . .
O32 S03 O33 115.2(3) . .
O31 S03 C003 102.4(8) . .
O32 S03 C003 104.8(9) . .
O33 S03 C003 103.6(5) . .
F32 C003 F31 112.8(18) . .
F32 C003 F33 101.2(13) . .
F31 C003 F33 105.3(15) . .
F32 C003 S03 113.6(13) . .
F31 C003 S03 111.7(10) . .
F33 C003 S03 111.6(16) . .
O41 S04 O42 119.8(7) . .
O41 S04 O43 111.0(6) . .
O42 S04 O43 106.0(9) . .
O41 S04 C04' 104.7(9) . .
O42 S04 C04' 115.9(10) . .
O43 S04 C04' 97.1(12) . .
O41 S04 C004 108.8(7) . .
O42 S04 C004 98.8(7) . .
O43 S04 C004 111.8(8) . .
C04' S04 C004 19.3(12) . .
F42 C004 F43 112.4(18) . .
F42 C004 F41 111.5(15) . .
F43 C004 F41 102.2(17) . .
F42 C004 S04 111.5(12) . .
F43 C004 S04 117(2) . .
F41 C004 S04 100.9(11) . .
F41' C04' F43' 102(2) . .
F41' C04' F42' 100.0(19) . .
F43' C04' F42' 104(2) . .
F41' C04' S04 123(2) . .
F43' C04' S04 105.2(18) . .
F42' C04' S04 120.2(19) . .
N101 C102 C101 177.5(10) . .
N201 C202 C201 177.0(11) . .
N301 C301 C302 176(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N9 2.081(4) .
Zn1 N2 2.088(4) .
Zn1 O4 2.161(3) .
Zn1 N1 2.173(4) .
Zn1 O1 2.176(3) .
Zn1 N8 2.182(4) .
Zn2 N5 2.081(3) .
Zn2 N12 2.087(4) 2_565
Zn2 O5 2.131(3) 2_565
Zn2 N13 2.160(4) 2_565
Zn2 N6 2.188(4) .
Zn2 O2 2.189(3) .
O1 C7 1.246(5) .
O2 C11 1.239(5) .
O3 C27 1.370(9) .
O3 C30 1.435(10) .
O4 C37 1.250(6) .
O5 C41 1.248(5) .
O5 Zn2 2.131(3) 2_565
O6 C57 1.373(8) .
O6 C60 1.413(12) .
N1 C1 1.344(6) .
N1 C5 1.350(6) .
N2 C6 1.277(6) .
N2 N3 1.363(6) .
N3 C7 1.371(6) .
N4 N5 1.360(5) .
N4 C11 1.377(6) .
N5 C12 1.272(6) .
N6 C17 1.324(7) .
N6 C13 1.375(6) .
N7 C25 1.381(7) .
N7 C24 1.384(7) .
N7 C26 1.472(7) .
N8 C35 1.333(6) .
N8 C31 1.343(6) .
N9 C36 1.285(6) .
N9 N10 1.351(5) .
N10 C37 1.370(6) .
N11 N12 1.358(5) .
N11 C41 1.379(6) .
N12 C42 1.270(6) .
N12 Zn2 2.087(4) 2_565
N13 C47 1.330(6) .
N13 C43 1.369(6) .
N13 Zn2 2.160(4) 2_565
N14 C54 1.375(6) .
N14 C55 1.378(6) .
N14 C56 1.476(6) .
C1 C2 1.390(8) .
C2 C3 1.383(8) .
C3 C4 1.369(8) .
C4 C5 1.393(7) .
C5 C6 1.465(7) .
C7 C8 1.455(7) .
C8 C24 1.351(7) .
C8 C9 1.534(7) .
C9 C18 1.509(8) .
C9 C10 1.546(7) .
C10 C25 1.332(7) .
C10 C11 1.445(7) .
C12 C13 1.447(7) .
C13 C14 1.365(7) .
C14 C15 1.389(8) .
C15 C16 1.369(9) .
C16 C17 1.415(8) .
C18 C19 1.399(8) .
C18 C23 1.402(9) .
C19 C20 1.376(10) .
C20 C21 1.386(12) .
C21 C22 1.324(12) .
C22 C23 1.406(11) .
C26 C27 1.457(11) .
C27 C28 1.373(10) .
C28 C29 1.385(12) .
C29 C30 1.378(11) .
C31 C32 1.394(7) .
C32 C33 1.360(8) .
C33 C34 1.379(8) .
C34 C35 1.398(7) .
C35 C36 1.463(7) .
C37 C38 1.450(6) .
C38 C54 1.356(7) .
C38 C39 1.548(7) .
C39 C48 1.555(9) .
C39 C40 1.567(7) .
C40 C55 1.356(7) .
C40 C41 1.444(7) .
C42 C43 1.457(7) .
C43 C44 1.392(7) .
C44 C45 1.371(9) .
C45 C46 1.345(9) .
C46 C47 1.390(8) .
C48 C49 1.369(9) .
C48 C53 1.390(9) .
C49 C50 1.420(11) .
C50 C51 1.338(12) .
C51 C52 1.368(13) .
C52 C53 1.373(10) .
C56 C57 1.470(9) .
C57 C58 1.391(11) .
C58 C59 1.388(14) .
C59 C60 1.370(15) .
N01 C05 1.255(19) .
N01 O03 1.262(18) .
N01 O02 1.314(19) .
O01 C01 1.25(2) .
C01 C02 1.39(2) .
C02 C07 1.363(18) .
C02 C03 1.380(18) .
C03 C04 1.375(18) .
C04 C05 1.342(18) .
C05 C06 1.393(18) .
C06 C07 1.386(18) .
S01 O12 1.424(4) .
S01 O13 1.430(4) .
S01 O11 1.450(4) .
S01 C001 1.824(8) .
C001 F11 1.300(9) .
C001 F13 1.325(8) .
C001 F12 1.349(9) .
S02 O22 1.437(4) .
S02 O21 1.437(4) .
S02 O23 1.439(4) .
S02 C002 1.834(9) .
C002 F22 1.321(8) .
C002 F23 1.329(9) .
C002 F21 1.344(8) .
S03 O31 1.421(6) .
S03 O32 1.431(6) .
S03 O33 1.441(4) .
S03 C003 1.713(12) .
C003 F32 1.31(2) .
C003 F31 1.349(14) .
C003 F33 1.38(3) .
S04 O41 1.329(6) .
S04 O42 1.373(9) .
S04 O43 1.419(9) .
S04 C04' 1.809(19) .
S04 C004 1.827(15) .
C004 F42 1.286(15) .
C004 F43 1.287(18) .
C004 F41 1.403(16) .
C04' F41' 1.311(19) .
C04' F43' 1.33(2) .
C04' F42' 1.336(19) .
N101 C102 1.137(11) .
C101 C102 1.412(12) .
N201 C202 1.131(10) .
C201 C202 1.427(12) .
C301 N301 1.117(18) .
C301 C302 1.490(18) .
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
N9 Zn1 O1 C7 169.6(3) . .
N2 Zn1 O1 C7 -9.7(3) . .
O4 Zn1 O1 C7 -115.3(3) . .
N1 Zn1 O1 C7 -20.7(5) . .
N8 Zn1 O1 C7 95.8(4) . .
N5 Zn2 O2 C11 8.9(3) . .
N12 Zn2 O2 C11 -169.2(3) 2_565 .
O5 Zn2 O2 C11 116.2(3) 2_565 .
N13 Zn2 O2 C11 -94.5(3) 2_565 .
N6 Zn2 O2 C11 23.2(5) . .
N9 Zn1 O4 C37 -10.8(3) . .
N2 Zn1 O4 C37 170.7(3) . .
N1 Zn1 O4 C37 97.9(3) . .
O1 Zn1 O4 C37 -114.0(3) . .
N8 Zn1 O4 C37 -15.6(5) . .
N9 Zn1 N1 C1 4.1(4) . .
N2 Zn1 N1 C1 -176.4(4) . .
O4 Zn1 N1 C1 -67.6(4) . .
O1 Zn1 N1 C1 -165.5(3) . .
N8 Zn1 N1 C1 82.6(4) . .
N9 Zn1 N1 C5 -178.8(3) . .
N2 Zn1 N1 C5 0.7(3) . .
O4 Zn1 N1 C5 109.5(3) . .
O1 Zn1 N1 C5 11.6(4) . .
N8 Zn1 N1 C5 -100.4(3) . .
N9 Zn1 N2 C6 160(5) . .
O4 Zn1 N2 C6 -83.4(4) . .
N1 Zn1 N2 C6 -2.4(4) . .
O1 Zn1 N2 C6 -176.4(4) . .
N8 Zn1 N2 C6 100.0(4) . .
N9 Zn1 N2 N3 -15(6) . .
O4 Zn1 N2 N3 102.3(3) . .
N1 Zn1 N2 N3 -176.7(4) . .
O1 Zn1 N2 N3 9.3(3) . .
N8 Zn1 N2 N3 -74.2(4) . .
C6 N2 N3 C7 177.5(5) . .
Zn1 N2 N3 C7 -8.4(6) . .
C11 N4 N5 C12 -174.6(4) . .
C11 N4 N5 Zn2 6.0(5) . .
N12 Zn2 N5 C12 -172.8(9) 2_565 .
O5 Zn2 N5 C12 84.9(3) 2_565 .
N13 Zn2 N5 C12 -101.1(3) 2_565 .
N6 Zn2 N5 C12 0.9(3) . .
O2 Zn2 N5 C12 173.0(4) . .
N12 Zn2 N5 N4 6.5(12) 2_565 .
O5 Zn2 N5 N4 -95.7(3) 2_565 .
N13 Zn2 N5 N4 78.2(3) 2_565 .
N6 Zn2 N5 N4 -179.8(3) . .
O2 Zn2 N5 N4 -7.6(3) . .
N5 Zn2 N6 C17 176.4(5) . .
N12 Zn2 N6 C17 -4.5(5) 2_565 .
O5 Zn2 N6 C17 68.0(5) 2_565 .
N13 Zn2 N6 C17 -84.1(5) 2_565 .
O2 Zn2 N6 C17 162.3(4) . .
N5 Zn2 N6 C13 -0.3(3) . .
N12 Zn2 N6 C13 178.8(3) 2_565 .
O5 Zn2 N6 C13 -108.7(3) 2_565 .
N13 Zn2 N6 C13 99.2(3) 2_565 .
O2 Zn2 N6 C13 -14.5(5) . .
N9 Zn1 N8 C35 -1.9(3) . .
N2 Zn1 N8 C35 176.6(3) . .
O4 Zn1 N8 C35 2.9(5) . .
N1 Zn1 N8 C35 -105.5(3) . .
O1 Zn1 N8 C35 103.9(3) . .
N9 Zn1 N8 C31 -176.7(4) . .
N2 Zn1 N8 C31 1.8(4) . .
O4 Zn1 N8 C31 -171.9(4) . .
N1 Zn1 N8 C31 79.7(4) . .
O1 Zn1 N8 C31 -70.9(4) . .
N2 Zn1 N9 C36 -60(6) . .
O4 Zn1 N9 C36 -177.2(4) . .
N1 Zn1 N9 C36 102.1(4) . .
O1 Zn1 N9 C36 -83.5(4) . .
N8 Zn1 N9 C36 0.2(3) . .
N2 Zn1 N9 N10 123(5) . .
O4 Zn1 N9 N10 5.7(3) . .
N1 Zn1 N9 N10 -75.1(3) . .
O1 Zn1 N9 N10 99.3(3) . .
N8 Zn1 N9 N10 -176.9(3) . .
C36 N9 N10 C37 -177.6(4) . .
Zn1 N9 N10 C37 -0.5(5) . .
C41 N11 N12 C42 -177.7(5) . .
C41 N11 N12 Zn2 2.5(5) . 2_565
C5 N1 C1 C2 0.0(7) . .
Zn1 N1 C1 C2 177.0(4) . .
N1 C1 C2 C3 0.4(8) . .
C1 C2 C3 C4 -0.9(9) . .
C2 C3 C4 C5 1.1(9) . .
C1 N1 C5 C4 0.1(7) . .
Zn1 N1 C5 C4 -177.2(4) . .
C1 N1 C5 C6 178.2(4) . .
Zn1 N1 C5 C6 0.8(5) . .
C3 C4 C5 N1 -0.7(8) . .
C3 C4 C5 C6 -178.6(5) . .
N3 N2 C6 C5 177.3(4) . .
Zn1 N2 C6 C5 3.5(6) . .
N1 C5 C6 N2 -2.7(6) . .
C4 C5 C6 N2 175.3(5) . .
Zn1 O1 C7 N3 8.7(6) . .
Zn1 O1 C7 C8 -170.6(4) . .
N2 N3 C7 O1 -0.4(7) . .
N2 N3 C7 C8 178.9(5) . .
O1 C7 C8 C24 -165.2(6) . .
N3 C7 C8 C24 15.5(9) . .
O1 C7 C8 C9 16.4(8) . .
N3 C7 C8 C9 -162.9(5) . .
C24 C8 C9 C18 -107.8(7) . .
C7 C8 C9 C18 70.6(6) . .
C24 C8 C9 C10 16.2(8) . .
C7 C8 C9 C10 -165.4(5) . .
C18 C9 C10 C25 106.2(6) . .
C8 C9 C10 C25 -18.0(8) . .
C18 C9 C10 C11 -67.9(6) . .
C8 C9 C10 C11 167.9(5) . .
Zn2 O2 C11 N4 -8.9(5) . .
Zn2 O2 C11 C10 169.6(4) . .
N5 N4 C11 O2 2.2(6) . .
N5 N4 C11 C10 -176.3(4) . .
C25 C10 C11 O2 -169.9(6) . .
C9 C10 C11 O2 4.2(7) . .
C25 C10 C11 N4 8.6(8) . .
C9 C10 C11 N4 -177.3(4) . .
N4 N5 C12 C13 179.4(4) . .
Zn2 N5 C12 C13 -1.3(5) . .
C17 N6 C13 C14 0.9(7) . .
Zn2 N6 C13 C14 178.0(4) . .
C17 N6 C13 C12 -177.3(4) . .
Zn2 N6 C13 C12 -0.2(5) . .
N5 C12 C13 C14 -177.2(4) . .
N5 C12 C13 N6 0.9(6) . .
N6 C13 C14 C15 0.0(8) . .
C12 C13 C14 C15 178.0(5) . .
C13 C14 C15 C16 -1.6(9) . .
C14 C15 C16 C17 2.4(10) . .
C13 N6 C17 C16 -0.1(8) . .
Zn2 N6 C17 C16 -176.7(5) . .
C15 C16 C17 N6 -1.6(10) . .
C8 C9 C18 C19 -119.3(6) . .
C10 C9 C18 C19 119.2(6) . .
C8 C9 C18 C23 60.6(7) . .
C10 C9 C18 C23 -60.9(7) . .
C23 C18 C19 C20 2.3(10) . .
C9 C18 C19 C20 -177.8(6) . .
C18 C19 C20 C21 -1.8(11) . .
C19 C20 C21 C22 1.8(13) . .
C20 C21 C22 C23 -2.4(15) . .
C19 C18 C23 C22 -2.7(10) . .
C9 C18 C23 C22 177.3(7) . .
C21 C22 C23 C18 2.9(13) . .
C7 C8 C24 N7 176.1(6) . .
C9 C8 C24 N7 -5.6(11) . .
C25 N7 C24 C8 -5.9(11) . .
C26 N7 C24 C8 177.7(7) . .
C11 C10 C25 N7 -177.0(6) . .
C9 C10 C25 N7 9.4(10) . .
C24 N7 C25 C10 4.0(11) . .
C26 N7 C25 C10 -179.7(7) . .
C25 N7 C26 C27 61.5(9) . .
C24 N7 C26 C27 -122.3(7) . .
C30 O3 C27 C28 -2.7(9) . .
C30 O3 C27 C26 176.8(6) . .
N7 C26 C27 O3 50.7(9) . .
N7 C26 C27 C28 -129.9(8) . .
O3 C27 C28 C29 1.7(10) . .
C26 C27 C28 C29 -177.8(8) . .
C27 C28 C29 C30 0.2(12) . .
C28 C29 C30 O3 -1.9(12) . .
C27 O3 C30 C29 2.9(10) . .
C35 N8 C31 C32 1.6(8) . .
Zn1 N8 C31 C32 176.2(4) . .
N8 C31 C32 C33 -1.8(9) . .
C31 C32 C33 C34 0.9(9) . .
C32 C33 C34 C35 0.1(9) . .
C31 N8 C35 C34 -0.5(7) . .
Zn1 N8 C35 C34 -175.8(4) . .
C31 N8 C35 C36 178.6(4) . .
Zn1 N8 C35 C36 3.2(5) . .
C33 C34 C35 N8 -0.3(8) . .
C33 C34 C35 C36 -179.3(5) . .
N10 N9 C36 C35 178.4(4) . .
Zn1 N9 C36 C35 1.4(6) . .
N8 C35 C36 N9 -3.1(6) . .
C34 C35 C36 N9 176.0(5) . .
Zn1 O4 C37 N10 14.8(5) . .
Zn1 O4 C37 C38 -162.0(4) . .
N9 N10 C37 O4 -9.8(6) . .
N9 N10 C37 C38 167.0(4) . .
O4 C37 C38 C54 169.5(5) . .
N10 C37 C38 C54 -7.2(8) . .
O4 C37 C38 C39 -0.5(7) . .
N10 C37 C38 C39 -177.2(4) . .
C54 C38 C39 C48 -88.2(6) . .
C37 C38 C39 C48 82.0(6) . .
C54 C38 C39 C40 34.0(7) . .
C37 C38 C39 C40 -155.8(5) . .
C38 C39 C40 C55 -33.7(7) . .
C48 C39 C40 C55 89.6(6) . .
C38 C39 C40 C41 152.8(5) . .
C48 C39 C40 C41 -83.9(6) . .
Zn2 O5 C41 N11 -6.0(5) 2_565 .
Zn2 O5 C41 C40 173.9(4) 2_565 .
N12 N11 C41 O5 2.4(6) . .
N12 N11 C41 C40 -177.6(4) . .
C55 C40 C41 O5 -176.6(5) . .
C39 C40 C41 O5 -3.3(7) . .
C55 C40 C41 N11 3.3(8) . .
C39 C40 C41 N11 176.6(4) . .
N11 N12 C42 C43 -180.0(4) . .
Zn2 N12 C42 C43 -0.3(6) 2_565 .
C47 N13 C43 C44 1.7(7) . .
Zn2 N13 C43 C44 175.4(5) 2_565 .
C47 N13 C43 C42 -178.4(5) . .
Zn2 N13 C43 C42 -4.8(5) 2_565 .
N12 C42 C43 N13 3.4(7) . .
N12 C42 C43 C44 -176.7(6) . .
N13 C43 C44 C45 -3.0(10) . .
C42 C43 C44 C45 177.2(6) . .
C43 C44 C45 C46 2.9(11) . .
C44 C45 C46 C47 -1.6(12) . .
C43 N13 C47 C46 -0.4(8) . .
Zn2 N13 C47 C46 -173.0(5) 2_565 .
C45 C46 C47 N13 0.3(11) . .
C38 C39 C48 C49 -145.1(5) . .
C40 C39 C48 C49 96.6(6) . .
C38 C39 C48 C53 34.9(7) . .
C40 C39 C48 C53 -83.4(6) . .
C53 C48 C49 C50 2.8(9) . .
C39 C48 C49 C50 -177.2(6) . .
C48 C49 C50 C51 -3.0(11) . .
C49 C50 C51 C52 3.4(12) . .
C50 C51 C52 C53 -3.9(12) . .
C51 C52 C53 C48 3.9(10) . .
C49 C48 C53 C52 -3.2(9) . .
C39 C48 C53 C52 176.8(5) . .
C37 C38 C54 N14 175.8(5) . .
C39 C38 C54 N14 -14.7(8) . .
C55 N14 C54 C38 -11.2(8) . .
C56 N14 C54 C38 163.3(6) . .
C41 C40 C55 N14 -173.2(5) . .
C39 C40 C55 N14 13.8(8) . .
C54 N14 C55 C40 11.5(8) . .
C56 N14 C55 C40 -163.0(6) . .
C54 N14 C56 C57 -74.3(6) . .
C55 N14 C56 C57 100.1(6) . .
C60 O6 C57 C58 -0.7(7) . .
C60 O6 C57 C56 174.1(5) . .
N14 C56 C57 O6 -69.7(6) . .
N14 C56 C57 C58 103.5(8) . .
O6 C57 C58 C59 -2.0(9) . .
C56 C57 C58 C59 -175.7(7) . .
C57 C58 C59 C60 4.0(11) . .
C58 C59 C60 O6 -4.4(11) . .
C57 O6 C60 C59 3.2(9) . .
O01 C01 C02 C07 179.5(14) . .
O01 C01 C02 C03 0(2) . .
C07 C02 C03 C04 1(2) . .
C01 C02 C03 C04 -179.7(14) . .
C02 C03 C04 C05 -2(2) . .
O03 N01 C05 C04 2(2) . .
O02 N01 C05 C04 -178.5(12) . .
O03 N01 C05 C06 -179.7(13) . .
O02 N01 C05 C06 -0.7(16) . .
C03 C04 C05 N01 179.7(13) . .
C03 C04 C05 C06 2(2) . .
N01 C05 C06 C07 -178.7(13) . .
C04 C05 C06 C07 -1(2) . .
C03 C02 C07 C06 0(2) . .
C01 C02 C07 C06 -179.3(16) . .
C05 C06 C07 C02 0(2) . .
O12 S01 C001 F11 175.8(5) . .
O13 S01 C001 F11 -64.1(6) . .
O11 S01 C001 F11 54.8(6) . .
O12 S01 C001 F13 -61.4(7) . .
O13 S01 C001 F13 58.7(6) . .
O11 S01 C001 F13 177.6(6) . .
O12 S01 C001 F12 57.6(5) . .
O13 S01 C001 F12 177.7(4) . .
O11 S01 C001 F12 -63.4(5) . .
O22 S02 C002 F22 -62.0(6) . .
O21 S02 C002 F22 57.3(6) . .
O23 S02 C002 F22 176.8(5) . .
O22 S02 C002 F23 59.0(5) . .
O21 S02 C002 F23 178.2(4) . .
O23 S02 C002 F23 -62.3(5) . .
O22 S02 C002 F21 178.8(5) . .
O21 S02 C002 F21 -62.0(5) . .
O23 S02 C002 F21 57.5(6) . .
O31 S03 C003 F32 176.6(16) . .
O32 S03 C003 F32 -64.3(17) . .
O33 S03 C003 F32 56.8(18) . .
O31 S03 C003 F31 -54.4(19) . .
O32 S03 C003 F31 64.7(19) . .
O33 S03 C003 F31 -174.2(16) . .
O31 S03 C003 F33 63.1(12) . .
O32 S03 C003 F33 -177.8(11) . .
O33 S03 C003 F33 -56.7(13) . .
O41 S04 C004 F42 62.9(14) . .
O42 S04 C004 F42 -62.9(14) . .
O43 S04 C004 F42 -174.2(13) . .
C04' S04 C004 F42 143(4) . .
O41 S04 C004 F43 -68.7(18) . .
O42 S04 C004 F43 165.5(18) . .
O43 S04 C004 F43 54(2) . .
C04' S04 C004 F43 12(3) . .
O41 S04 C004 F41 -178.7(10) . .
O42 S04 C004 F41 55.5(12) . .
O43 S04 C004 F41 -55.7(14) . .
C04' S04 C004 F41 -98(3) . .
O41 S04 C04' F41' 132(2) . .
O42 S04 C04' F41' -2(3) . .
O43 S04 C04' F41' -114(2) . .
C004 S04 C04' F41' 27(3) . .
O41 S04 C04' F43' -112.1(16) . .
O42 S04 C04' F43' 113.5(17) . .
O43 S04 C04' F43' 1.8(19) . .
C004 S04 C04' F43' 143(4) . .
O41 S04 C04' F42' 4(2) . .
O42 S04 C04' F42' -130(2) . .
O43 S04 C04' F42' 118(2) . .
C004 S04 C04' F42' -101(4) . .
