#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/33/4513369.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_4513369
loop_
_publ_author_name
'Hu, Yu-Jing'
'Yang, Jin'
'Liu, Ying-Ying'
'Song, Shuyan'
'Ma, Jian-Fang'
_publ_section_title
;
 A Family of Capsule-Based Coordination Polymers Constructed from a New
 Tetrakis(1,2,4-triazol-ylmethyl)resorcin[4]arene Cavitand and Varied
 Dicarboxylates for Selective Metal-Ion Exchange and Luminescent
 Properties
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3822
_journal_paper_doi               10.1021/acs.cgd.5b00469
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C55 H55 N13 O13 Zn'
_chemical_formula_sum            'C55 H55 N13 O13 Zn'
_chemical_formula_weight         1171.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.987(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.4250(7)
_cell_length_b                   16.7230(9)
_cell_length_c                   16.3620(10)
_cell_measurement_temperature    293(2)
_cell_volume                     5445.8(5)
_computing_cell_refinement
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_collection
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_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  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22916
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  0.9392
_exptl_absorpt_correction_T_min  0.8660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         9920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1399
_refine_ls_R_factor_gt           0.0883
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1501P)²+7.1290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2370
_refine_ls_wR_factor_ref         0.2795
_reflns_number_gt                5984
_reflns_number_total             9920
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg5b00469_si_002.cif
_cod_data_source_block           Compound-5
_cod_depositor_comments
'Adding full bibliography for 4513365--4513370.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4513369
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.2728(2) 0.2670(3) 0.1480(3) 0.0398(12) Uani 1 1 d .
C2 C 0.3238(3) 0.2881(3) 0.1085(3) 0.0396(12) Uani 1 1 d .
C3 C 0.3827(2) 0.3230(3) 0.1506(3) 0.0363(11) Uani 1 1 d .
C4 C 0.3890(2) 0.3401(3) 0.2344(3) 0.0352(11) Uani 1 1 d .
H4 H 0.4277 0.3659 0.2631 0.042 Uiso 1 1 calc R
C5 C 0.3403(2) 0.3207(3) 0.2776(3) 0.0331(11) Uani 1 1 d .
C6 C 0.2824(2) 0.2846(3) 0.2331(3) 0.0352(11) Uani 1 1 d .
C7 C 0.2130(2) 0.4973(4) 0.3746(3) 0.0430(13) Uani 1 1 d .
C8 C 0.2456(2) 0.4249(3) 0.3719(3) 0.0381(12) Uani 1 1 d .
C9 C 0.3141(2) 0.4217(3) 0.3746(3) 0.0336(11) Uani 1 1 d .
C10 C 0.3489(2) 0.4923(3) 0.3792(3) 0.0337(11) Uani 1 1 d .
H10 H 0.3947 0.4906 0.3812 0.040 Uiso 1 1 calc R
C11 C 0.3185(2) 0.5659(3) 0.3809(3) 0.0367(12) Uani 1 1 d .
C12 C 0.2499(2) 0.5666(3) 0.3785(3) 0.0390(12) Uani 1 1 d .
C13 C 0.2859(3) 0.7327(3) 0.1648(3) 0.0431(13) Uani 1 1 d .
C14 C 0.2934(3) 0.7109(3) 0.2487(3) 0.0406(12) Uani 1 1 d .
C15 C 0.3495(2) 0.6689(3) 0.2908(3) 0.0370(11) Uani 1 1 d .
C16 C 0.3978(2) 0.6495(3) 0.2461(3) 0.0370(11) Uani 1 1 d .
H16 H 0.4353 0.6204 0.2730 0.044 Uiso 1 1 calc R
C17 C 0.3925(3) 0.6716(3) 0.1643(3) 0.0394(12) Uani 1 1 d .
C18 C 0.3358(3) 0.7124(3) 0.1246(3) 0.0431(13) Uani 1 1 d .
C19 C 0.3643(3) 0.5038(4) -0.0546(3) 0.0568(16) Uani 1 1 d .
C19' C 0.3305(4) 0.5077(4) -0.1456(5) 0.0732(19) Uiso 1 1 d .
C20 C 0.3841(3) 0.5727(4) -0.0105(4) 0.0551(15) Uani 1 1 d .
C21 C 0.4253(3) 0.5716(3) 0.0696(3) 0.0439(13) Uani 1 1 d .
C22 C 0.4429(3) 0.4966(3) 0.1045(3) 0.0435(13) Uani 1 1 d .
H22 H 0.4711 0.4941 0.1577 0.052 Uiso 1 1 calc R
C23 C 0.4208(3) 0.4254(3) 0.0641(3) 0.0435(13) Uani 1 1 d .
C24 C 0.3804(3) 0.4313(4) -0.0153(3) 0.0508(14) Uani 1 1 d .
C25 C 0.1878(3) 0.3206(4) 0.2883(3) 0.0503(15) Uani 1 1 d .
H25A H 0.1844 0.3622 0.2462 0.060 Uiso 1 1 calc R
H25B H 0.1436 0.2973 0.2830 0.060 Uiso 1 1 calc R
C26 C 0.3470(2) 0.3413(3) 0.3690(3) 0.0352(11) Uani 1 1 d .
H26 H 0.3213 0.3013 0.3925 0.042 Uiso 1 1 calc R
C27 C 0.4191(3) 0.3381(3) 0.4205(3) 0.0445(13) Uani 1 1 d .
H27A H 0.4199 0.3513 0.4778 0.067 Uiso 1 1 calc R
H27B H 0.4461 0.3758 0.3983 0.067 Uiso 1 1 calc R
H27C H 0.4369 0.2852 0.4177 0.067 Uiso 1 1 calc R
C28 C 0.1984(3) 0.6791(4) 0.3044(3) 0.0500(14) Uani 1 1 d .
H28A H 0.1909 0.6398 0.2597 0.060 Uiso 1 1 calc R
H28B H 0.1560 0.7059 0.3026 0.060 Uiso 1 1 calc R
C29 C 0.3559(2) 0.6434(3) 0.3808(3) 0.0379(12) Uani 1 1 d .
H29 H 0.3321 0.6835 0.4067 0.045 Uiso 1 1 calc R
C30 C 0.4277(3) 0.6414(4) 0.4325(3) 0.0485(14) Uani 1 1 d .
H30A H 0.4277 0.6249 0.4887 0.073 Uiso 1 1 calc R
H30B H 0.4471 0.6938 0.4336 0.073 Uiso 1 1 calc R
H30C H 0.4535 0.6043 0.4080 0.073 Uiso 1 1 calc R
C31 C 0.3077(3) 0.6785(4) -0.0202(4) 0.0571(16) Uani 1 1 d .
H31A H 0.2765 0.7020 -0.0676 0.069 Uiso 1 1 calc R
H31B H 0.2843 0.6363 0.0024 0.069 Uiso 1 1 calc R
C32 C 0.4462(3) 0.6475(3) 0.1164(3) 0.0464(13) Uani 1 1 d .
H32 H 0.4465 0.6891 0.0743 0.056 Uiso 1 1 calc R
C33 C 0.5167(3) 0.6449(4) 0.1721(4) 0.0564(16) Uani 1 1 d .
H33A H 0.5266 0.6951 0.2007 0.085 Uiso 1 1 calc R
H33B H 0.5486 0.6353 0.1382 0.085 Uiso 1 1 calc R
H33C H 0.5194 0.6027 0.2125 0.085 Uiso 1 1 calc R
C34 C 0.2973(3) 0.3315(4) -0.0341(3) 0.0581(17) Uani 1 1 d .
H34A H 0.2657 0.3123 -0.0837 0.070 Uiso 1 1 calc R
H34B H 0.2756 0.3739 -0.0096 0.070 Uiso 1 1 calc R
C35 C 0.4370(3) 0.3456(3) 0.1050(3) 0.0444(13) Uani 1 1 d .
H35 H 0.4345 0.3066 0.0597 0.053 Uiso 1 1 calc R
C36 C 0.5077(3) 0.3400(4) 0.1597(4) 0.0560(15) Uani 1 1 d .
H36A H 0.5147 0.2877 0.1842 0.084 Uiso 1 1 calc R
H36B H 0.5133 0.3794 0.2033 0.084 Uiso 1 1 calc R
H36C H 0.5398 0.3494 0.1260 0.084 Uiso 1 1 calc R
C37 C 0.2109(3) 0.2262(3) 0.1017(4) 0.0502(14) Uani 1 1 d .
H37A H 0.2232 0.1849 0.0663 0.060 Uiso 1 1 calc R
H37B H 0.1890 0.2006 0.1416 0.060 Uiso 1 1 calc R
C38 C 0.1389(3) 0.5004(4) 0.3727(4) 0.0569(16) Uani 1 1 d .
H38A H 0.1179 0.5402 0.3320 0.068 Uiso 1 1 calc R
H38B H 0.1189 0.4490 0.3544 0.068 Uiso 1 1 calc R
C39 C 0.2247(3) 0.7776(4) 0.1203(4) 0.0550(15) Uani 1 1 d .
H39A H 0.2182 0.8238 0.1535 0.066 Uiso 1 1 calc R
H39B H 0.2315 0.7967 0.0668 0.066 Uiso 1 1 calc R
C41 C 0.1279(3) 0.2719(4) -0.0269(4) 0.0544(16) Uani 1 1 d .
H41 H 0.1304 0.2275 -0.0604 0.065 Uiso 1 1 calc R
C42 C 0.1014(3) 0.3799(4) 0.0173(4) 0.075(2) Uani 1 1 d .
H42 H 0.0805 0.4291 0.0194 0.091 Uiso 1 1 calc R
C43 C 0.0997(5) 0.5833(6) 0.4792(6) 0.099(3) Uani 1 1 d .
H43 H 0.0853 0.6280 0.4463 0.119 Uiso 1 1 calc R
C44 C 0.1201(6) 0.5036(8) 0.5770(6) 0.118(4) Uani 1 1 d .
H44 H 0.1237 0.4809 0.6298 0.142 Uiso 1 1 calc R
C45 C 0.1097(3) 0.7387(4) 0.1322(4) 0.0552(16) Uani 1 1 d .
H45 H 0.1001 0.7838 0.1606 0.066 Uiso 1 1 calc R
C46 C 0.1044(4) 0.6291(5) 0.0705(5) 0.075(2) Uani 1 1 d .
H46 H 0.0882 0.5805 0.0467 0.090 Uiso 1 1 calc R
C47 C 0.1529(12) 0.5055(12) -0.1373(16) 0.225(9) Uiso 1 1 d .
C48 C 0.2253(8) 0.4387(10) -0.1986(10) 0.082(4) Uiso 0.50 1 d P
C48' C 0.233(2) 0.580(3) -0.189(3) 0.224(16) Uiso 0.50 1 d P
C49 C -0.0062(3) 0.2329(5) -0.2800(5) 0.074(2) Uani 1 1 d .
C52 C -0.0026(3) 0.0057(4) -0.3274(5) 0.0608(17) Uani 1 1 d .
C53 C 0.3663(8) 0.4118(9) 0.6270(9) 0.076(4) Uiso 0.50 1 d P
C53' C 0.4325(13) 0.4637(16) 0.6360(16) 0.135(8) Uiso 0.50 1 d P
C54' C 0.3060(9) 0.5422(11) 0.6043(10) 0.089(5) Uiso 0.50 1 d P
C54 C 0.3151(14) 0.4469(18) 0.6015(17) 0.087(8) Uiso 0.30 1 d P
C55 C 0.4259(8) 0.5401(9) 0.6485(9) 0.148(4) Uiso 1 1 d .
54'' C 0.3563(14) 0.5833(17) 0.6371(17) 0.046(6) Uiso 0.20 1 d P
N1 N 0.1634(2) 0.2816(3) 0.0493(3) 0.0484(12) Uani 1 1 d .
N2 N 0.1464(3) 0.3507(3) 0.0803(3) 0.0779(19) Uani 1 1 d .
N3 N 0.0883(2) 0.3331(3) -0.0498(3) 0.0525(12) Uani 1 1 d .
N4 N 0.1255(2) 0.5199(4) 0.4536(3) 0.0616(14) Uani 1 1 d .
N5 N 0.1380(4) 0.4654(5) 0.5164(5) 0.111(3) Uani 1 1 d .
N6 N 0.0966(5) 0.5756(6) 0.5595(5) 0.115(3) Uani 1 1 d .
N7 N 0.1653(2) 0.7282(3) 0.1061(3) 0.0495(12) Uani 1 1 d .
N8 N 0.1632(3) 0.6579(4) 0.0666(4) 0.0755(17) Uani 1 1 d .
N9 N 0.0692(2) 0.6767(3) 0.1126(3) 0.0537(12) Uani 1 1 d .
N10 N 0.2634(4) 0.5031(4) -0.1564(5) 0.096(2) Uiso 1 1 d .
N11 N 0.2201(9) 0.5237(9) -0.1096(11) 0.211(6) Uiso 1 1 d .
N12 N 0.1626(10) 0.4412(11) -0.1969(12) 0.123(5) Uiso 0.50 1 d P
N12' N 0.162(2) 0.554(2) -0.210(3) 0.257(15) Uiso 0.50 1 d P
N13 N 0.3693(3) 0.4990(3) 0.6270(3) 0.0611(14) Uiso 1 1 d .
O1 O 0.0278(2) 0.2433(3) -0.2087(3) 0.0826(15) Uani 1 1 d .
O2 O -0.0461(3) 0.2832(4) -0.3185(4) 0.1064(19) Uani 1 1 d .
O1W O 0.255(3) 0.501(3) 0.128(4) 0.75(4) Uiso 1 1 d .
O3 O -0.0063(3) 0.0035(3) -0.4029(3) 0.0834(15) Uani 1 1 d .
O4 O -0.0033(3) -0.0545(3) -0.2831(3) 0.0767(13) Uani 1 1 d .
O5 O 0.23262(17) 0.2611(2) 0.2733(2) 0.0447(9) Uani 1 1 d .
O6 O 0.20863(17) 0.3550(2) 0.3686(2) 0.0453(9) Uani 1 1 d .
O7 O 0.21787(18) 0.6391(2) 0.3816(2) 0.0472(9) Uani 1 1 d .
O8 O 0.24459(18) 0.7354(2) 0.2891(2) 0.0467(9) Uani 1 1 d .
O9 O 0.3287(2) 0.7374(2) 0.0417(2) 0.0545(10) Uani 1 1 d .
O10 O 0.3625(2) 0.6452(2) -0.0479(2) 0.0599(11) Uani 1 1 d .
O11 O 0.3545(2) 0.3628(2) -0.0581(2) 0.0582(11) Uani 1 1 d .
O12 O 0.31338(19) 0.2680(2) 0.0244(2) 0.0490(10) Uani 1 1 d .
O13 O 0.4825(3) 0.5096(4) 0.6650(4) 0.1052(19) Uiso 1 1 d .
Zn1 Zn 0.01493(3) 0.34564(4) -0.15500(4) 0.0567(3) Uani 1 1 d .
H50 H -0.029(5) 0.154(5) -0.395(7) 0.13(3) Uiso 1 1 d .
H51 H 0.015(4) 0.093(5) -0.225(6) 0.10(3) Uiso 1 1 d .
C50 C -0.0045(4) 0.1543(5) -0.3216(6) 0.073(2) Uani 1 1 d .
C51 C 0.0015(3) 0.0858(5) -0.2828(5) 0.069(2) Uani 1 1 d .
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'
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
C2 C1 C6 117.3(4) . .
C2 C1 C37 121.3(5) . .
C6 C1 C37 121.3(5) . .
C3 C2 O12 121.5(5) . .
C3 C2 C1 122.5(5) . .
O12 C2 C1 115.8(4) . .
C2 C3 C4 117.5(5) . .
C2 C3 C35 120.9(5) . .
C4 C3 C35 121.5(4) . .
C3 C4 C5 122.9(4) . .
C3 C4 H4 118.5 . .
C5 C4 H4 118.5 . .
C6 C5 C4 117.5(4) . .
C6 C5 C26 119.9(4) . .
C4 C5 C26 122.5(4) . .
C5 C6 O5 120.4(4) . .
C5 C6 C1 122.1(5) . .
O5 C6 C1 117.5(4) . .
C12 C7 C8 118.2(5) . .
C12 C7 C38 120.6(5) . .
C8 C7 C38 121.2(5) . .
O6 C8 C7 118.3(4) . .
O6 C8 C9 120.3(5) . .
C7 C8 C9 121.3(5) . .
C10 C9 C8 118.3(5) . .
C10 C9 C26 122.4(4) . .
C8 C9 C26 119.3(4) . .
C9 C10 C11 122.5(4) . .
C9 C10 H10 118.7 . .
C11 C10 H10 118.7 . .
C10 C11 C12 117.4(5) . .
C10 C11 C29 122.4(4) . .
C12 C11 C29 120.1(5) . .
C7 C12 O7 118.7(4) . .
C7 C12 C11 122.2(5) . .
O7 C12 C11 119.1(5) . .
C18 C13 C14 118.6(5) . .
C18 C13 C39 121.2(5) . .
C14 C13 C39 120.2(5) . .
O8 C14 C15 121.2(5) . .
O8 C14 C13 117.7(4) . .
C15 C14 C13 121.0(5) . .
C14 C15 C16 117.5(5) . .
C14 C15 C29 120.5(5) . .
C16 C15 C29 122.0(4) . .
C17 C16 C15 122.7(5) . .
C17 C16 H16 118.6 . .
C15 C16 H16 118.6 . .
C16 C17 C18 117.9(5) . .
C16 C17 C32 121.2(5) . .
C18 C17 C32 120.8(5) . .
C13 C18 C17 122.2(5) . .
C13 C18 O9 117.8(5) . .
C17 C18 O9 120.0(5) . .
C20 C19 C24 118.9(5) . .
C20 C19 C19' 120.2(6) . .
C24 C19 C19' 120.7(6) . .
N10 C19' C19 110.9(6) . .
C19 C20 O10 118.4(5) . .
C19 C20 C21 122.0(6) . .
O10 C20 C21 119.6(5) . .
C20 C21 C22 116.4(5) . .
C20 C21 C32 121.1(5) . .
C22 C21 C32 122.4(5) . .
C23 C22 C21 123.5(5) . .
C23 C22 H22 118.3 . .
C21 C22 H22 118.3 . .
C24 C23 C22 116.7(5) . .
C24 C23 C35 120.8(5) . .
C22 C23 C35 122.5(5) . .
C19 C24 C23 122.2(5) . .
C19 C24 O11 118.0(5) . .
C23 C24 O11 119.8(5) . .
O6 C25 O5 112.3(4) . .
O6 C25 H25A 109.2 . .
O5 C25 H25A 109.2 . .
O6 C25 H25B 109.2 . .
O5 C25 H25B 109.2 . .
H25A C25 H25B 107.9 . .
C5 C26 C9 108.6(4) . .
C5 C26 C27 113.6(4) . .
C9 C26 C27 112.6(4) . .
C5 C26 H26 107.2 . .
C9 C26 H26 107.2 . .
C27 C26 H26 107.2 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O8 C28 O7 114.6(4) . .
O8 C28 H28A 108.6 . .
O7 C28 H28A 108.6 . .
O8 C28 H28B 108.6 . .
O7 C28 H28B 108.6 . .
H28A C28 H28B 107.6 . .
C11 C29 C15 108.2(4) . .
C11 C29 C30 114.0(4) . .
C15 C29 C30 114.3(4) . .
C11 C29 H29 106.6 . .
C15 C29 H29 106.6 . .
C30 C29 H29 106.6 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O9 C31 O10 111.8(5) . .
O9 C31 H31A 109.3 . .
O10 C31 H31A 109.3 . .
O9 C31 H31B 109.3 . .
O10 C31 H31B 109.3 . .
H31A C31 H31B 107.9 . .
C21 C32 C33 114.0(5) . .
C21 C32 C17 109.2(4) . .
C33 C32 C17 113.0(5) . .
C21 C32 H32 106.7 . .
C33 C32 H32 106.7 . .
C17 C32 H32 106.7 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O11 C34 O12 112.6(5) . .
O11 C34 H34A 109.1 . .
O12 C34 H34A 109.1 . .
O11 C34 H34B 109.1 . .
O12 C34 H34B 109.1 . .
H34A C34 H34B 107.8 . .
C23 C35 C3 109.2(4) . .
C23 C35 C36 113.7(5) . .
C3 C35 C36 113.5(5) . .
C23 C35 H35 106.6 . .
C3 C35 H35 106.6 . .
C36 C35 H35 106.6 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N1 C37 C1 112.4(4) . .
N1 C37 H37A 109.1 . .
C1 C37 H37A 109.1 . .
N1 C37 H37B 109.1 . .
C1 C37 H37B 109.1 . .
H37A C37 H37B 107.8 . .
N4 C38 C7 112.6(5) . .
N4 C38 H38A 109.1 . .
C7 C38 H38A 109.1 . .
N4 C38 H38B 109.1 . .
C7 C38 H38B 109.1 . .
H38A C38 H38B 107.8 . .
N7 C39 C13 111.7(5) . .
N7 C39 H39A 109.3 . .
C13 C39 H39A 109.3 . .
N7 C39 H39B 109.3 . .
C13 C39 H39B 109.3 . .
H39A C39 H39B 107.9 . .
N1 C41 N3 110.6(5) . .
N1 C41 H41 124.7 . .
N3 C41 H41 124.7 . .
N2 C42 N3 113.9(6) . .
N2 C42 H42 123.1 . .
N3 C42 H42 123.1 . .
N4 C43 N6 110.6(9) . .
N4 C43 H43 124.7 . .
N6 C43 H43 124.7 . .
N5 C44 N6 116.0(9) . .
N5 C44 H44 122.0 . .
N6 C44 H44 122.0 . .
N7 C45 N9 110.9(5) . .
N7 C45 H45 124.6 . .
N9 C45 H45 124.6 . .
N8 C46 N9 114.0(6) . .
N8 C46 H46 123.0 . .
N9 C46 H46 123.0 . .
N11 C47 N12' 81(2) . .
N11 C47 N12 96.1(18) . .
N12' C47 N12 79(2) . .
N12 C48 N10 113.8(15) . .
N12' C48' N10 98(3) . .
N12' C48' N11 73(3) . .
N10 C48' N11 49.8(15) . .
O1 C49 O2 123.6(7) . .
O1 C49 C50 119.6(7) . .
O2 C49 C50 116.7(7) . .
O3 C52 O4 124.0(6) . .
O3 C52 C51 119.7(7) . .
O4 C52 C51 116.2(7) . .
C54 C53 N13 62.6(16) . .
C54 C53 C53' 115(2) . .
N13 C53 C53' 54.4(11) . .
O13 C53' C55 57.0(13) . .
O13 C53' N13 115(2) . .
C55 C53' N13 58.5(12) . .
O13 C53' C53 163(2) . .
C55 C53' C53 116(2) . .
N13 C53' C53 58.3(12) . .
54'' C54' N13 64.3(15) . .
54'' C54' C54 118(2) . .
N13 C54' C54 54.1(11) . .
C53 C54 N13 68.2(16) . .
C53 C54 C54' 125(2) . .
N13 C54 C54' 57.5(13) . .
O13 C55 C53' 60.5(13) . .
O13 C55 N13 124.2(12) . .
C53' C55 N13 64.1(13) . .
O13 C55 54'' 173.8(16) . .
C53' C55 54'' 123.6(18) . .
N13 C55 54'' 59.5(12) . .
C54' 54'' N13 64.6(15) . .
C54' 54'' C55 116(2) . .
N13 54'' C55 51.8(11) . .
C41 N1 N2 109.5(5) . .
C41 N1 C37 129.1(5) . .
N2 N1 C37 121.2(4) . .
C42 N2 N1 102.7(5) . .
C41 N3 C42 103.3(5) . .
C41 N3 Zn1 128.1(4) . .
C42 N3 Zn1 128.0(4) . .
C43 N4 N5 109.1(7) . .
C43 N4 C38 130.8(7) . .
N5 N4 C38 120.0(6) . .
C44 N5 N4 102.2(8) . .
C44 N6 C43 102.1(8) . .
C45 N7 N8 109.9(5) . .
C45 N7 C39 129.0(5) . .
N8 N7 C39 120.9(5) . .
C46 N8 N7 103.2(5) . .
C45 N9 C46 102.0(5) . .
C45 N9 Zn1 126.5(4) . 3_565
C46 N9 Zn1 130.7(5) . 3_565
N11 N10 C19' 134.1(10) . .
N11 N10 C48 96.6(11) . .
C19' N10 C48 122.6(10) . .
N11 N10 C48' 72.6(17) . .
C19' N10 C48' 109.3(19) . .
C48 N10 C48' 111(2) . .
N10 N11 C47 119.4(17) . .
N10 N11 C48' 57.5(16) . .
C47 N11 C48' 101(2) . .
N10 N11 N12' 86.4(16) . .
C47 N11 N12' 52.0(15) . .
C48' N11 N12' 48.9(17) . .
C48 N12 C47 108.4(17) . .
C48' N12' C47 105(3) . .
C48' N12' N11 59(2) . .
C47 N12' N11 46.7(15) . .
C55 N13 C53' 57.3(12) . .
C55 N13 C54 172.0(15) . .
C53' N13 C54 114.8(17) . .
C55 N13 54'' 68.7(12) . .
C53' N13 54'' 126.0(16) . .
C54 N13 54'' 119.1(17) . .
C55 N13 C54' 119.0(10) . .
C53' N13 C54' 169.8(13) . .
C54 N13 C54' 68.5(15) . .
54'' N13 C54' 51.1(12) . .
C55 N13 C53 123.6(9) . .
C53' N13 C53 67.4(12) . .
C54 N13 C53 49.2(13) . .
54'' N13 C53 164.2(14) . .
C54' N13 C53 117.4(10) . .
C49 O1 Zn1 116.3(5) . .
C52 O4 Zn1 114.2(4) . 2_544
C6 O5 C25 117.2(4) . .
C8 O6 C25 115.3(4) . .
C12 O7 C28 115.2(4) . .
C14 O8 C28 118.6(4) . .
C18 O9 C31 115.9(4) . .
C20 O10 C31 113.7(4) . .
C24 O11 C34 114.3(4) . .
C2 O12 C34 116.7(4) . .
C55 O13 C53' 62.5(13) . .
O4 Zn1 O1 121.9(2) 2_554 .
O4 Zn1 N3 120.9(2) 2_554 .
O1 Zn1 N3 98.1(2) . .
O4 Zn1 N9 108.8(2) 2_554 3_565
O1 Zn1 N9 101.6(2) . 3_565
N3 Zn1 N9 102.3(2) . 3_565
C51 C50 C49 124.4(8) . .
C51 C50 H50 117(4) . .
C49 C50 H50 115(4) . .
C50 C51 C52 123.6(7) . .
C50 C51 H51 111(5) . .
C52 C51 H51 125(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.390(8) .
C1 C6 1.392(7) .
C1 C37 1.486(7) .
C2 C3 1.374(7) .
C2 O12 1.385(6) .
C3 C4 1.379(7) .
C3 C35 1.516(7) .
C4 C5 1.382(7) .
C4 H4 0.9300 .
C5 C6 1.381(6) .
C5 C26 1.510(7) .
C6 O5 1.387(6) .
C7 C12 1.376(8) .
C7 C8 1.388(8) .
C7 C38 1.506(7) .
C8 O6 1.387(6) .
C8 C9 1.390(7) .
C9 C10 1.371(7) .
C9 C26 1.516(7) .
C10 C11 1.382(7) .
C10 H10 0.9300 .
C11 C12 1.392(7) .
C11 C29 1.505(7) .
C12 O7 1.384(6) .
C13 C18 1.374(8) .
C13 C14 1.394(7) .
C13 C39 1.500(7) .
C14 O8 1.376(6) .
C14 C15 1.389(7) .
C15 C16 1.391(7) .
C15 C29 1.511(7) .
C16 C17 1.370(7) .
C16 H16 0.9300 .
C17 C18 1.376(7) .
C17 C32 1.538(7) .
C18 O9 1.394(6) .
C19 C20 1.371(8) .
C19 C24 1.377(8) .
C19 C19' 1.495(9) .
C19' N10 1.345(10) .
C20 O10 1.384(7) .
C20 C21 1.388(8) .
C21 C22 1.391(7) .
C21 C32 1.495(8) .
C22 C23 1.388(7) .
C22 H22 0.9300 .
C23 C24 1.378(8) .
C23 C35 1.497(7) .
C24 O11 1.384(7) .
C25 O6 1.409(6) .
C25 O5 1.410(7) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.525(7) .
C26 H26 0.9800 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 O8 1.394(7) .
C28 O7 1.405(7) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.519(7) .
C29 H29 0.9800 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 O9 1.410(7) .
C31 O10 1.412(8) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.521(9) .
C32 H32 0.9800 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 O11 1.415(8) .
C34 O12 1.418(7) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.521(8) .
C35 H35 0.9800 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 N1 1.469(7) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 N4 1.449(8) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 N7 1.444(7) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C41 N1 1.305(7) .
C41 N3 1.305(7) .
C41 H41 0.9300 .
C42 N2 1.312(8) .
C42 N3 1.326(8) .
C42 H42 0.9300 .
C43 N4 1.295(10) .
C43 N6 1.335(11) .
C43 H43 0.9300 .
C44 N5 1.300(12) .
C44 N6 1.303(12) .
C44 H44 0.9300 .
C45 N7 1.311(8) .
C45 N9 1.321(7) .
C45 H45 0.9300 .
C46 N8 1.309(9) .
C46 N9 1.359(8) .
C46 H46 0.9300 .
C47 N11 1.38(2) .
C47 N12' 1.49(4) .
C47 N12 1.49(2) .
C48 N12 1.29(2) .
C48 N10 1.415(17) .
C48' N12' 1.48(5) .
C48' N10 1.48(4) .
C48' N11 1.67(4) .
C49 O1 1.229(8) .
C49 O2 1.240(8) .
C49 C50 1.484(10) .
C52 O3 1.222(8) .
C52 O4 1.242(8) .
C52 C51 1.519(10) .
C53 C54 1.19(3) .
C53 N13 1.460(16) .
C53 C53' 1.58(3) .
C53' O13 1.28(3) .
C53' C55 1.31(3) .
C53' N13 1.40(3) .
C54' 54'' 1.25(3) .
C54' N13 1.455(18) .
C54' C54 1.60(4) .
C54 N13 1.40(3) .
C55 O13 1.235(14) .
C55 N13 1.323(15) .
C55 54'' 1.57(3) .
54'' N13 1.45(3) .
N1 N2 1.338(6) .
N3 Zn1 2.024(4) .
N4 N5 1.353(9) .
N7 N8 1.338(7) .
N9 Zn1 2.027(5) 3_565
N10 N11 1.339(17) .
N11 N12' 1.87(4) .
O1 Zn1 1.968(5) .
O4 Zn1 1.940(5) 2_544
Zn1 O4 1.940(5) 2_554
Zn1 N9 2.027(5) 3_565
C50 C51 1.302(11) .
C50 H50 1.19(10) .
C51 H51 0.93(9) .
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_4
C6 C1 C2 C3 1.7(8) .
C37 C1 C2 C3 -177.3(5) .
C6 C1 C2 O12 178.4(4) .
C37 C1 C2 O12 -0.6(7) .
O12 C2 C3 C4 -179.3(4) .
C1 C2 C3 C4 -2.8(7) .
O12 C2 C3 C35 3.9(7) .
C1 C2 C3 C35 -179.7(5) .
C2 C3 C4 C5 2.9(7) .
C35 C3 C4 C5 179.7(4) .
C3 C4 C5 C6 -1.8(7) .
C3 C4 C5 C26 -178.7(4) .
C4 C5 C6 O5 177.8(4) .
C26 C5 C6 O5 -5.2(7) .
C4 C5 C6 C1 0.7(7) .
C26 C5 C6 C1 177.6(4) .
C2 C1 C6 C5 -0.6(7) .
C37 C1 C6 C5 178.4(5) .
C2 C1 C6 O5 -177.8(4) .
C37 C1 C6 O5 1.2(7) .
C12 C7 C8 O6 179.5(4) .
C38 C7 C8 O6 -1.0(7) .
C12 C7 C8 C9 1.2(7) .
C38 C7 C8 C9 -179.3(4) .
O6 C8 C9 C10 -178.9(4) .
C7 C8 C9 C10 -0.7(7) .
O6 C8 C9 C26 3.4(6) .
C7 C8 C9 C26 -178.3(4) .
C8 C9 C10 C11 -0.2(7) .
C26 C9 C10 C11 177.4(4) .
C9 C10 C11 C12 0.5(7) .
C9 C10 C11 C29 -176.3(4) .
C8 C7 C12 O7 -179.8(4) .
C38 C7 C12 O7 0.7(7) .
C8 C7 C12 C11 -0.9(7) .
C38 C7 C12 C11 179.6(4) .
C10 C11 C12 C7 0.1(7) .
C29 C11 C12 C7 176.9(4) .
C10 C11 C12 O7 178.9(4) .
C29 C11 C12 O7 -4.2(6) .
C18 C13 C14 O8 176.8(5) .
C39 C13 C14 O8 -3.0(7) .
C18 C13 C14 C15 -0.6(8) .
C39 C13 C14 C15 179.6(5) .
O8 C14 C15 C16 -177.3(4) .
C13 C14 C15 C16 0.1(7) .
O8 C14 C15 C29 4.6(7) .
C13 C14 C15 C29 -178.0(5) .
C14 C15 C16 C17 1.4(7) .
C29 C15 C16 C17 179.4(5) .
C15 C16 C17 C18 -2.1(8) .
C15 C16 C17 C32 -178.6(5) .
C14 C13 C18 C17 -0.2(8) .
C39 C13 C18 C17 179.6(5) .
C14 C13 C18 O9 -177.5(4) .
C39 C13 C18 O9 2.3(8) .
C16 C17 C18 C13 1.5(8) .
C32 C17 C18 C13 178.0(5) .
C16 C17 C18 O9 178.8(4) .
C32 C17 C18 O9 -4.7(7) .
C20 C19 C19' N10 -97.8(8) .
C24 C19 C19' N10 87.1(8) .
C24 C19 C20 O10 -174.1(5) .
C19' C19 C20 O10 10.7(9) .
C24 C19 C20 C21 6.2(9) .
C19' C19 C20 C21 -169.0(6) .
C19 C20 C21 C22 -2.8(8) .
O10 C20 C21 C22 177.6(5) .
C19 C20 C21 C32 -179.9(5) .
O10 C20 C21 C32 0.4(8) .
C20 C21 C22 C23 -1.0(8) .
C32 C21 C22 C23 176.1(5) .
C21 C22 C23 C24 1.3(8) .
C21 C22 C23 C35 -176.1(5) .
C20 C19 C24 C23 -6.0(9) .
C19' C19 C24 C23 169.2(6) .
C20 C19 C24 O11 174.1(5) .
C19' C19 C24 O11 -10.7(9) .
C22 C23 C24 C19 2.3(8) .
C35 C23 C24 C19 179.7(5) .
C22 C23 C24 O11 -177.7(5) .
C35 C23 C24 O11 -0.4(8) .
C6 C5 C26 C9 -84.6(5) .
C4 C5 C26 C9 92.2(5) .
C6 C5 C26 C27 149.3(5) .
C4 C5 C26 C27 -33.9(6) .
C10 C9 C26 C5 -90.7(5) .
C8 C9 C26 C5 86.8(5) .
C10 C9 C26 C27 36.0(6) .
C8 C9 C26 C27 -146.5(4) .
C10 C11 C29 C15 90.4(5) .
C12 C11 C29 C15 -86.3(5) .
C10 C11 C29 C30 -38.0(6) .
C12 C11 C29 C30 145.3(5) .
C14 C15 C29 C11 84.0(5) .
C16 C15 C29 C11 -94.0(5) .
C14 C15 C29 C30 -147.8(5) .
C16 C15 C29 C30 34.2(7) .
C20 C21 C32 C33 -145.6(5) .
C22 C21 C32 C33 37.4(7) .
C20 C21 C32 C17 87.0(6) .
C22 C21 C32 C17 -90.0(6) .
C16 C17 C32 C21 93.8(6) .
C18 C17 C32 C21 -82.6(6) .
C16 C17 C32 C33 -34.2(7) .
C18 C17 C32 C33 149.4(5) .
C24 C23 C35 C3 -87.3(6) .
C22 C23 C35 C3 89.9(6) .
C24 C23 C35 C36 144.7(5) .
C22 C23 C35 C36 -38.0(7) .
C2 C3 C35 C23 83.2(6) .
C4 C3 C35 C23 -93.5(6) .
C2 C3 C35 C36 -148.7(5) .
C4 C3 C35 C36 34.6(7) .
C2 C1 C37 N1 -78.0(7) .
C6 C1 C37 N1 103.0(6) .
C12 C7 C38 N4 -74.6(7) .
C8 C7 C38 N4 106.0(6) .
C18 C13 C39 N7 110.4(6) .
C14 C13 C39 N7 -69.8(7) .
C54 C53 C53' O13 88(8) .
N13 C53 C53' O13 72(7) .
C54 C53 C53' C55 27(3) .
N13 C53 C53' C55 11.0(14) .
C54 C53 C53' N13 16(2) .
C53' C53 C54 N13 -14.6(18) .
N13 C53 C54 C54' -6.2(19) .
C53' C53 C54 C54' -21(3) .
54'' C54' C54 C53 -1(4) .
N13 C54' C54 C53 7(2) .
54'' C54' C54 N13 -8(2) .
N13 C53' C55 O13 172.9(15) .
C53 C53' C55 O13 162(2) .
O13 C53' C55 N13 -172.9(15) .
C53 C53' C55 N13 -10.9(14) .
O13 C53' C55 54'' -174.6(19) .
N13 C53' C55 54'' -1.7(19) .
C53 C53' C55 54'' -13(3) .
C54 C54' 54'' N13 7.2(19) .
N13 C54' 54'' C55 9.3(15) .
C54 C54' 54'' C55 17(3) .
O13 C55 54'' C54' -139(14) .
C53' C55 54'' C54' -9(3) .
N13 C55 54'' C54' -10.7(17) .
O13 C55 54'' N13 -128(15) .
C53' C55 54'' N13 2(2) .
N3 C41 N1 N2 1.6(8) .
N3 C41 N1 C37 175.9(6) .
C1 C37 N1 C41 137.7(6) .
C1 C37 N1 N2 -48.5(8) .
N3 C42 N2 N1 1.4(9) .
C41 N1 N2 C42 -1.7(8) .
C37 N1 N2 C42 -176.6(6) .
N1 C41 N3 C42 -0.7(8) .
N1 C41 N3 Zn1 -172.4(4) .
N2 C42 N3 C41 -0.5(9) .
N2 C42 N3 Zn1 171.2(5) .
N6 C43 N4 N5 2.7(11) .
N6 C43 N4 C38 -179.9(7) .
C7 C38 N4 C43 111.0(8) .
C7 C38 N4 N5 -71.8(8) .
N6 C44 N5 N4 1.0(13) .
C43 N4 N5 C44 -2.2(10) .
C38 N4 N5 C44 -179.9(7) .
N5 C44 N6 C43 0.5(14) .
N4 C43 N6 C44 -1.9(12) .
N9 C45 N7 N8 0.9(7) .
N9 C45 N7 C39 -174.4(5) .
C13 C39 N7 C45 120.4(6) .
C13 C39 N7 N8 -54.5(7) .
N9 C46 N8 N7 -1.6(8) .
C45 N7 N8 C46 0.4(7) .
C39 N7 N8 C46 176.1(6) .
N7 C45 N9 C46 -1.7(7) .
N7 C45 N9 Zn1 168.9(4) 3_565
N8 C46 N9 C45 2.1(8) .
N8 C46 N9 Zn1 -167.9(5) 3_565
C19 C19' N10 N11 28.3(15) .
C19 C19' N10 C48 -115.7(11) .
C19 C19' N10 C48' 112.5(19) .
N12 C48 N10 N11 19.8(17) .
N12 C48 N10 C19' 174.6(12) .
N12 C48 N10 C48' -54(3) .
N12' C48' N10 N11 -59(3) .
N12' C48' N10 C19' 169(2) .
N11 C48' N10 C19' -131.5(12) .
N12' C48' N10 C48 32(3) .
N11 C48' N10 C48 90.6(15) .
C19' N10 N11 C47 -175.4(14) .
C48 N10 N11 C47 -25.4(19) .
C48' N10 N11 C47 84(2) .
C19' N10 N11 C48' 100(2) .
C48 N10 N11 C48' -110(2) .
C19' N10 N11 N12' 142.7(17) .
C48 N10 N11 N12' -67.3(16) .
C48' N10 N11 N12' 42(2) .
N12' C47 N11 N10 -58(2) .
N12 C47 N11 N10 20(2) .
N12' C47 N11 C48' 1(3) .
N12 C47 N11 C48' 79(2) .
N12 C47 N11 N12' 78(2) .
N12' C48' N11 N10 117(3) .
N12' C48' N11 C47 -1(3) .
N10 C48' N11 C47 -118.1(18) .
N10 C48' N11 N12' -117(3) .
N10 C48 N12 C47 -10(2) .
N11 C47 N12 C48 -5(2) .
N12' C47 N12 C48 75(2) .
N10 C48' N12' C47 44(3) .
N11 C48' N12' C47 1(3) .
N10 C48' N12' N11 43.4(17) .
N11 C47 N12' C48' -1(3) .
N12 C47 N12' C48' -99(3) .
N12 C47 N12' N11 -98.0(15) .
N10 N11 N12' C48' -49(2) .
C47 N11 N12' C48' 179(3) .
N10 N11 N12' C47 132(2) .
C48' N11 N12' C47 -179(3) .
O13 C55 N13 C53' -7.5(15) .
54'' C55 N13 C53' 178.4(18) .
O13 C55 N13 C54 -20(10) .
C53' C55 N13 C54 -12(10) .
54'' C55 N13 C54 166(10) .
O13 C55 N13 54'' 174.1(18) .
C53' C55 N13 54'' -178.4(18) .
O13 C55 N13 C54' -176.4(12) .
C53' C55 N13 C54' -168.9(15) .
54'' C55 N13 C54' 9.5(15) .
O13 C55 N13 C53 5.4(19) .
C53' C55 N13 C53 12.9(17) .
54'' C55 N13 C53 -168.8(15) .
O13 C53' N13 C55 6.6(13) .
C53 C53' N13 C55 168.4(15) .
O13 C53' N13 C54 -175.3(18) .
C55 C53' N13 C54 178.1(15) .
C53 C53' N13 C54 -13.5(17) .
O13 C53' N13 54'' 8(3) .
C55 C53' N13 54'' 2(2) .
C53 C53' N13 54'' 170.3(16) .
O13 C53' N13 C54' 78(8) .
C55 C53' N13 C54' 72(8) .
C53 C53' N13 C54' -120(8) .
O13 C53' N13 C53 -162(2) .
C55 C53' N13 C53 -168.4(15) .
C53 C54 N13 C55 28(11) .
C54' C54 N13 C55 -158(10) .
C53 C54 N13 C53' 17(2) .
C54' C54 N13 C53' -169.5(14) .
C53 C54 N13 54'' -167.0(16) .
C54' C54 N13 54'' 7.0(18) .
C53 C54 N13 C54' -174.0(18) .
C54' C54 N13 C53 174.0(18) .
C54' 54'' N13 C55 169.4(17) .
C54' 54'' N13 C53' 167.7(16) .
C55 54'' N13 C53' -1.7(19) .
C54' 54'' N13 C54 -8(2) .
C55 54'' N13 C54 -177.8(16) .
C55 54'' N13 C54' -169.4(17) .
C54' 54'' N13 C53 -47(5) .
C55 54'' N13 C53 143(5) .
54'' C54' N13 C55 -11.3(18) .
C54 C54' N13 C55 176.6(15) .
54'' C54' N13 C53' -77(8) .
C54 C54' N13 C53' 111(8) .
54'' C54' N13 C54 172(2) .
C54 C54' N13 54'' -172(2) .
54'' C54' N13 C53 167.0(17) .
C54 C54' N13 C53 -5.1(16) .
C54 C53 N13 C55 -175.5(18) .
C53' C53 N13 C55 -11.7(15) .
C54 C53 N13 C53' -164(2) .
C53' C53 N13 C54 164(2) .
C54 C53 N13 54'' 46(5) .
C53' C53 N13 54'' -150(5) .
C54 C53 N13 C54' 6.3(19) .
C53' C53 N13 C54' 170.0(14) .
O2 C49 O1 Zn1 1.2(11) .
C50 C49 O1 Zn1 -174.1(5) .
O3 C52 O4 Zn1 -2.8(9) 2_544
C51 C52 O4 Zn1 175.9(4) 2_544
C5 C6 O5 C25 81.0(6) .
C1 C6 O5 C25 -101.7(5) .
O6 C25 O5 C6 -93.8(5) .
C7 C8 O6 C25 99.9(5) .
C9 C8 O6 C25 -81.8(5) .
O5 C25 O6 C8 94.9(5) .
C7 C12 O7 C28 -98.2(5) .
C11 C12 O7 C28 82.9(5) .
O8 C28 O7 C12 -94.3(6) .
C15 C14 O8 C28 -77.5(6) .
C13 C14 O8 C28 105.1(5) .
O7 C28 O8 C14 90.0(5) .
C13 C18 O9 C31 -102.7(6) .
C17 C18 O9 C31 79.8(6) .
O10 C31 O9 C18 -97.9(5) .
C19 C20 O10 C31 100.5(6) .
C21 C20 O10 C31 -79.9(7) .
O9 C31 O10 C20 98.8(5) .
C19 C24 O11 C34 -99.8(6) .
C23 C24 O11 C34 80.3(7) .
O12 C34 O11 C24 -98.0(5) .
C3 C2 O12 C34 -77.1(6) .
C1 C2 O12 C34 106.2(6) .
O11 C34 O12 C2 94.2(5) .
N13 C55 O13 C53' 7.8(16) .
54'' C55 O13 C53' 133(15) .
N13 C53' O13 C55 -6.7(14) .
C53 C53' O13 C55 -70(7) .
C49 O1 Zn1 O4 -39.7(7) 2_554
C49 O1 Zn1 N3 -174.2(6) .
C49 O1 Zn1 N9 81.4(6) 3_565
C41 N3 Zn1 O4 -138.1(5) 2_554
C42 N3 Zn1 O4 52.1(7) 2_554
C41 N3 Zn1 O1 -3.0(6) .
C42 N3 Zn1 O1 -172.7(6) .
C41 N3 Zn1 N9 100.8(6) 3_565
C42 N3 Zn1 N9 -68.9(7) 3_565
O1 C49 C50 C51 34.9(11) .
O2 C49 C50 C51 -140.7(8) .
C49 C50 C51 C52 174.7(6) .
O3 C52 C51 C50 6.2(10) .
O4 C52 C51 C50 -172.5(7) .
