#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/26/8102619.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_8102619
loop_
_publ_author_name
'Hong-Ye Bai'
'Dao-Cheng Xia'
'Jian-Fang Ma'
_publ_section_title
;
 Crystal structure of
 [1-(2-hydroxy-5-methylbenzyl)-12,15-bis(2-oxido-5-methylbenzyl-kO)-1,12,15-triaza-3,4:9,10-dibenzo-5,8-dioxacycloheptadecane-k2N,N']-(diacetato-k2O,O')dizinc(II),
 Zn2(C44H49N3O5)(CH3CO2)2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              105
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C48 H55 N3 O9 Zn2'
_chemical_formula_sum            'C48 H55 N3 O9 Zn2'
_chemical_formula_weight         948.69
_chemical_name_systematic
;
[1-(2-hydroxy-5-methylbenzyl)-12,15-bis(2-oxido-5-methyl-benzyl-
\kO)-1,12,15-triaza-3,4:9,10-dibenzo-5,8-dioxacyclo-heptadecane-
κ²N,N']-diacetato-κ²O,O'-dizinc(II)

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.834(1)
_cell_angle_beta                 92.249(1)
_cell_angle_gamma                112.586(1)
_cell_formula_units_Z            2
_cell_length_a                   13.347(1)
_cell_length_b                   13.825(1)
_cell_length_c                   16.053(2)
_cell_measurement_reflns_used    8946
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      1.7
_cell_volume                     2543.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12813
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.16
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         8946
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0567
_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)+(0.1150P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1570
_refine_ls_wR_factor_ref         0.1788
_reflns_number_gt                6091
_reflns_number_total             8946
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2854.cff
_cod_data_source_block           a
_cod_original_cell_volume        2543.0(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102619
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 0.47216(4) 0.28015(4) 0.37464(3) 0.04478(17) Uani 1 1 d . . .
Zn2 Zn 0.57957(4) 0.29733(4) 0.54185(3) 0.05620(19) Uani 1 1 d . . .
C1 C 0.1115(4) -0.1290(4) 0.1386(3) 0.0646(13) Uani 1 1 d . . .
C2 C 0.0677(5) -0.2428(5) 0.1260(4) 0.0911(18) Uani 1 1 d . . .
H2 H 0.0748 -0.2650 0.1739 0.109 Uiso 1 1 calc R . .
C3 C 0.0127(6) -0.3239(6) 0.0404(6) 0.125(3) Uani 1 1 d . . .
H3 H -0.0162 -0.4002 0.0312 0.150 Uiso 1 1 calc R . .
C4 C 0.0020(6) -0.2896(7) -0.0294(5) 0.120(3) Uani 1 1 d . . .
H4 H -0.0356 -0.3439 -0.0855 0.144 Uiso 1 1 calc R . .
C5 C 0.0443(5) -0.1790(6) -0.0196(4) 0.093(2) Uani 1 1 d . . .
H5 H 0.0372 -0.1573 -0.0678 0.112 Uiso 1 1 calc R . .
C6 C 0.0994(4) -0.0986(5) 0.0665(3) 0.0713(15) Uani 1 1 d . . .
C7 C 0.1624(4) 0.0595(5) 0.0139(3) 0.0780(16) Uani 1 1 d . . .
H7A H 0.1760 0.1383 0.0375 0.094 Uiso 1 1 calc R . .
H7B H 0.0961 0.0195 -0.0320 0.094 Uiso 1 1 calc R . .
C8 C 0.2590(4) 0.0481(5) -0.0283(3) 0.0767(15) Uani 1 1 d . . .
H8A H 0.2442 -0.0306 -0.0573 0.092 Uiso 1 1 calc R . .
H8B H 0.2724 0.0834 -0.0725 0.092 Uiso 1 1 calc R . .
C9 C 0.4553(4) 0.1286(4) 0.0235(3) 0.0631(12) Uani 1 1 d . . .
C10 C 0.4762(5) 0.1083(5) -0.0630(3) 0.0836(17) Uani 1 1 d . . .
H10 H 0.4180 0.0739 -0.1114 0.100 Uiso 1 1 calc R . .
C11 C 0.5837(5) 0.1393(6) -0.0772(4) 0.095(2) Uani 1 1 d . . .
H11 H 0.5976 0.1285 -0.1351 0.114 Uiso 1 1 calc R . .
C12 C 0.6687(5) 0.1850(5) -0.0077(4) 0.0913(19) Uani 1 1 d . . .
H12 H 0.7406 0.2046 -0.0183 0.110 Uiso 1 1 calc R . .
C13 C 0.6498(4) 0.2029(4) 0.0793(4) 0.0729(14) Uani 1 1 d . . .
H13 H 0.7087 0.2323 0.1265 0.087 Uiso 1 1 calc R . .
C14 C 0.5421(4) 0.1768(4) 0.0962(3) 0.0587(12) Uani 1 1 d . . .
C15 C 0.5220(4) 0.1866(4) 0.1900(3) 0.0515(10) Uani 1 1 d . . .
H15A H 0.4508 0.1267 0.1851 0.062 Uiso 1 1 calc R . .
H15B H 0.5775 0.1727 0.2188 0.062 Uiso 1 1 calc R . .
C16 C 0.4407(4) 0.3228(4) 0.2115(3) 0.0517(10) Uani 1 1 d . . .
H16A H 0.3815 0.2539 0.1705 0.062 Uiso 1 1 calc R . .
H16B H 0.4753 0.3692 0.1775 0.062 Uiso 1 1 calc R . .
C17 C 0.3925(3) 0.3853(4) 0.2835(3) 0.0512(10) Uani 1 1 d . . .
H17A H 0.4504 0.4582 0.3202 0.061 Uiso 1 1 calc R . .
H17B H 0.3359 0.3981 0.2549 0.061 Uiso 1 1 calc R . .
C18 C 0.2381(3) 0.2218(4) 0.2917(3) 0.0533(11) Uani 1 1 d . . .
H18A H 0.2506 0.1823 0.2339 0.064 Uiso 1 1 calc R . .
H18B H 0.1839 0.2491 0.2805 0.064 Uiso 1 1 calc R . .
C19 C 0.1888(3) 0.1378(3) 0.3369(3) 0.0495(10) Uani 1 1 d . . .
H19A H 0.2475 0.1299 0.3678 0.059 Uiso 1 1 calc R . .
H19B H 0.1484 0.1647 0.3808 0.059 Uiso 1 1 calc R . .
C20 C 0.1738(4) -0.0392(4) 0.2280(3) 0.0584(11) Uani 1 1 d . . .
H20A H 0.1877 -0.0743 0.2680 0.070 Uiso 1 1 calc R . .
H20B H 0.2447 0.0103 0.2206 0.070 Uiso 1 1 calc R . .
C21 C 0.0231(3) -0.0356(4) 0.3062(3) 0.0542(11) Uani 1 1 d . . .
H21A H 0.0537 -0.0369 0.3614 0.065 Uiso 1 1 calc R . .
H21B H -0.0140 -0.1128 0.2642 0.065 Uiso 1 1 calc R . .
C22 C -0.0607(3) 0.0137(3) 0.3248(3) 0.0495(10) Uani 1 1 d . . .
C23 C -0.1117(4) 0.0109(4) 0.3985(3) 0.0606(12) Uani 1 1 d . . .
H23 H -0.0885 -0.0150 0.4389 0.073 Uiso 1 1 calc R . .
C24 C -0.1977(4) 0.0462(4) 0.4135(3) 0.0659(13) Uani 1 1 d . . .
C25 C -0.2286(4) 0.0846(5) 0.3532(4) 0.0724(14) Uani 1 1 d . . .
H25 H -0.2862 0.1068 0.3609 0.087 Uiso 1 1 calc R . .
C26 C -0.1774(4) 0.0917(4) 0.2815(4) 0.0707(14) Uani 1 1 d . . .
H26 H -0.1989 0.1208 0.2429 0.085 Uiso 1 1 calc R . .
C27 C -0.0942(4) 0.0557(4) 0.2666(3) 0.0567(11) Uani 1 1 d . . .
C28 C -0.2524(5) 0.0411(6) 0.4932(4) 0.097(2) Uani 1 1 d . . .
H28A H -0.2191 0.0122 0.5276 0.145 Uiso 1 1 calc R . .
H28B H -0.3297 -0.0075 0.4729 0.145 Uiso 1 1 calc R . .
H28C H -0.2432 0.1153 0.5298 0.145 Uiso 1 1 calc R . .
C29 C 0.3263(3) 0.4003(3) 0.4231(3) 0.0483(10) Uani 1 1 d . . .
H29A H 0.3945 0.4679 0.4484 0.058 Uiso 1 1 calc R . .
H29B H 0.2708 0.4220 0.4042 0.058 Uiso 1 1 calc R . .
C30 C 0.2911(3) 0.3557(3) 0.4949(3) 0.0479(10) Uani 1 1 d . . .
C31 C 0.1919(4) 0.3494(4) 0.5238(3) 0.0559(11) Uani 1 1 d . . .
H31 H 0.1476 0.3728 0.4964 0.067 Uiso 1 1 calc R . .
C32 C 0.1567(4) 0.3100(4) 0.5911(3) 0.0678(13) Uani 1 1 d . . .
C33 C 0.2254(5) 0.2778(4) 0.6310(3) 0.0754(15) Uani 1 1 d . . .
H33 H 0.2040 0.2519 0.6770 0.090 Uiso 1 1 calc R . .
C34 C 0.3252(5) 0.2822(4) 0.6058(3) 0.0666(13) Uani 1 1 d . . .
H34 H 0.3690 0.2596 0.6345 0.080 Uiso 1 1 calc R . .
C35 C 0.3583(4) 0.3211(3) 0.5371(3) 0.0509(10) Uani 1 1 d . . .
C36 C 0.0462(5) 0.3021(5) 0.6173(4) 0.0910(18) Uani 1 1 d . . .
H36A H 0.0349 0.2738 0.6650 0.137 Uiso 1 1 calc R . .
H36B H -0.0121 0.2520 0.5665 0.137 Uiso 1 1 calc R . .
H36C H 0.0462 0.3754 0.6368 0.137 Uiso 1 1 calc R . .
C37 C 0.6344(3) 0.3930(4) 0.2754(3) 0.0545(11) Uani 1 1 d . . .
H37A H 0.6283 0.4604 0.3134 0.065 Uiso 1 1 calc R . .
H37B H 0.6556 0.4043 0.2210 0.065 Uiso 1 1 calc R . .
C38 C 0.7255(3) 0.3787(4) 0.3235(3) 0.0543(11) Uani 1 1 d . . .
C39 C 0.8224(4) 0.3935(4) 0.2903(3) 0.0690(14) Uani 1 1 d . . .
H39 H 0.8270 0.4052 0.2365 0.083 Uiso 1 1 calc R . .
C40 C 0.9133(4) 0.3915(5) 0.3342(4) 0.0808(17) Uani 1 1 d . . .
C41 C 0.9042(4) 0.3760(5) 0.4150(4) 0.0833(17) Uani 1 1 d . . .
H41 H 0.9635 0.3746 0.4462 0.100 Uiso 1 1 calc R . .
C42 C 0.8102(4) 0.3628(4) 0.4505(3) 0.0683(13) Uani 1 1 d . . .
H42 H 0.8068 0.3530 0.5051 0.082 Uiso 1 1 calc R . .
C43 C 0.7191(3) 0.3640(3) 0.4048(3) 0.0525(11) Uani 1 1 d . . .
C44 C 1.0170(5) 0.4045(7) 0.2944(5) 0.125(3) Uani 1 1 d . . .
H44A H 1.0707 0.4017 0.3342 0.188 Uiso 1 1 calc R . .
H44B H 1.0469 0.4754 0.2865 0.188 Uiso 1 1 calc R . .
H44C H 0.9991 0.3444 0.2375 0.188 Uiso 1 1 calc R . .
C45 C 0.4732(3) 0.0783(3) 0.3949(3) 0.0488(10) Uani 1 1 d . . .
C46 C 0.4509(4) -0.0428(4) 0.3546(3) 0.0678(13) Uani 1 1 d . . .
H46A H 0.4066 -0.0753 0.2958 0.102 Uiso 1 1 calc R . .
H46B H 0.4121 -0.0815 0.3916 0.102 Uiso 1 1 calc R . .
H46C H 0.5195 -0.0498 0.3506 0.102 Uiso 1 1 calc R . .
C47 C 0.6666(7) 0.3525(6) 0.6960(6) 0.105(3) Uani 1 1 d D . .
C48 C 0.7339(8) 0.3870(8) 0.7923(5) 0.162(4) Uani 1 1 d D . .
H48A H 0.6839 0.3782 0.8336 0.242 Uiso 1 1 calc R . .
H48B H 0.7868 0.4641 0.8124 0.242 Uiso 1 1 calc R . .
H48C H 0.7716 0.3396 0.7895 0.242 Uiso 1 1 calc R . .
N1 N 0.1140(3) 0.0279(3) 0.2691(2) 0.0482(8) Uani 1 1 d . . .
N2 N 0.3440(3) 0.3215(3) 0.3418(2) 0.0423(7) Uani 1 1 d . . .
N3 N 0.5229(3) 0.2954(3) 0.2514(2) 0.0472(8) Uani 1 1 d . . .
O1 O 0.1438(3) 0.0162(3) 0.0852(2) 0.0712(9) Uani 1 1 d . . .
O2 O 0.3524(3) 0.1039(3) 0.04383(19) 0.0724(10) Uani 1 1 d . . .
O3 O -0.0451(3) 0.0631(3) 0.1932(2) 0.0752(10) Uani 1 1 d . . .
H3A H 0.0025 0.0391 0.1915 0.113 Uiso 1 1 calc R . .
O4 O 0.6276(2) 0.3543(2) 0.44261(18) 0.0512(7) Uani 1 1 d . . .
O5 O 0.4546(2) 0.3283(3) 0.50877(18) 0.0554(7) Uani 1 1 d . . .
O6 O 0.5315(3) 0.1344(2) 0.47301(19) 0.0596(8) Uani 1 1 d . . .
O7 O 0.4351(2) 0.1182(2) 0.34789(18) 0.0533(7) Uani 1 1 d . . .
O8 O 0.634(3) 0.375(3) 0.671(3) 0.153(16) Uiso 0.20 1 d PD . .
O9 O 0.7480(18) 0.302(2) 0.6167(14) 0.113(7) Uiso 0.20 1 d PD . .
O9' O 0.7036(6) 0.3610(6) 0.6447(5) 0.104(2) Uiso 0.80 1 d P . .
O8' O 0.5650(8) 0.3108(7) 0.6932(5) 0.145(3) Uiso 0.80 1 d P . .
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
_geom_angle_publ_flag
O7 Zn1 O4 101.94(12) . . ?
O7 Zn1 O5 99.52(12) . . ?
O4 Zn1 O5 76.25(11) . . ?
O7 Zn1 N2 117.25(12) . . ?
O4 Zn1 N2 140.22(12) . . ?
O5 Zn1 N2 90.14(11) . . ?
O7 Zn1 N3 100.22(12) . . ?
O4 Zn1 N3 93.44(12) . . ?
O5 Zn1 N3 159.25(13) . . ?
N2 Zn1 N3 86.48(12) . . ?
O7 Zn1 Zn2 80.64(8) . . ?
O4 Zn1 Zn2 44.28(8) . . ?
O5 Zn1 Zn2 42.96(8) . . ?
N2 Zn1 Zn2 133.03(8) . . ?
N3 Zn1 Zn2 135.52(9) . . ?
O8 Zn2 O5 108.8(8) . . ?
O8 Zn2 O6 126.4(12) . . ?
O5 Zn2 O6 104.29(13) . . ?
O8 Zn2 O9' 32.1(8) . . ?
O5 Zn2 O9' 137.8(2) . . ?
O6 Zn2 O9' 113.8(2) . . ?
O8 Zn2 O4 128.6(13) . . ?
O5 Zn2 O4 78.70(12) . . ?
O6 Zn2 O4 98.14(12) . . ?
O9' Zn2 O4 111.9(2) . . ?
O8 Zn2 O8' 28.8(12) . . ?
O5 Zn2 O8' 100.8(2) . . ?
O6 Zn2 O8' 104.8(2) . . ?
O9' Zn2 O8' 53.1(3) . . ?
O4 Zn2 O8' 156.3(2) . . ?
O8 Zn2 C47 16.4(9) . . ?
O5 Zn2 C47 123.6(3) . . ?
O6 Zn2 C47 112.1(2) . . ?
O9' Zn2 C47 23.3(2) . . ?
O4 Zn2 C47 133.2(2) . . ?
O8' Zn2 C47 29.9(3) . . ?
O8 Zn2 O9 57.9(8) . . ?
O5 Zn2 O9 165.6(5) . . ?
O6 Zn2 O9 89.2(6) . . ?
O9' Zn2 O9 27.9(5) . . ?
O4 Zn2 O9 104.9(5) . . ?
O8' Zn2 O9 70.2(5) . . ?
C47 Zn2 O9 44.2(4) . . ?
O8 Zn2 Zn1 150.7(10) . . ?
O5 Zn2 Zn1 46.35(8) . . ?
O6 Zn2 Zn1 80.40(8) . . ?
O9' Zn2 Zn1 155.2(2) . . ?
O4 Zn2 Zn1 43.87(8) . . ?
O8' Zn2 Zn1 146.0(2) . . ?
C47 Zn2 Zn1 166.9(2) . . ?
O9 Zn2 Zn1 143.8(4) . . ?
C6 C1 C2 118.9(5) . . ?
C6 C1 C20 119.4(5) . . ?
C2 C1 C20 121.7(5) . . ?
C1 C2 C3 119.6(7) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 119.4(7) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 122.4(6) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C4 C5 C6 117.5(7) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 H5 121.2 . . ?
C1 C6 O1 115.1(4) . . ?
C1 C6 C5 122.1(6) . . ?
O1 C6 C5 122.8(6) . . ?
O1 C7 C8 113.1(4) . . ?
O1 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
O1 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
O2 C8 C7 105.9(4) . . ?
O2 C8 H8A 110.6 . . ?
C7 C8 H8A 110.6 . . ?
O2 C8 H8B 110.6 . . ?
C7 C8 H8B 110.6 . . ?
H8A C8 H8B 108.7 . . ?
O2 C9 C10 123.9(4) . . ?
O2 C9 C14 115.8(4) . . ?
C10 C9 C14 120.2(4) . . ?
C11 C10 C9 120.0(5) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.5(5) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 120.6(5) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 120.1(5) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 118.4(4) . . ?
C9 C14 C15 121.9(4) . . ?
C13 C14 C15 119.2(4) . . ?
N3 C15 C14 118.1(4) . . ?
N3 C15 H15A 107.8 . . ?
C14 C15 H15A 107.8 . . ?
N3 C15 H15B 107.8 . . ?
C14 C15 H15B 107.8 . . ?
H15A C15 H15B 107.1 . . ?
N3 C16 C17 111.3(3) . . ?
N3 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
N3 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
N2 C17 C16 112.1(3) . . ?
N2 C17 H17A 109.2 . . ?
C16 C17 H17A 109.2 . . ?
N2 C17 H17B 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
N2 C18 C19 116.3(3) . . ?
N2 C18 H18A 108.2 . . ?
C19 C18 H18A 108.2 . . ?
N2 C18 H18B 108.2 . . ?
C19 C18 H18B 108.2 . . ?
H18A C18 H18B 107.4 . . ?
N1 C19 C18 109.5(3) . . ?
N1 C19 H19A 109.8 . . ?
C18 C19 H19A 109.8 . . ?
N1 C19 H19B 109.8 . . ?
C18 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
N1 C20 C1 112.6(4) . . ?
N1 C20 H20A 109.1 . . ?
C1 C20 H20A 109.1 . . ?
N1 C20 H20B 109.1 . . ?
C1 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
N1 C21 C22 113.0(4) . . ?
N1 C21 H21A 109.0 . . ?
C22 C21 H21A 109.0 . . ?
N1 C21 H21B 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C27 C22 C23 118.3(4) . . ?
C27 C22 C21 121.5(4) . . ?
C23 C22 C21 120.1(4) . . ?
C22 C23 C24 121.8(5) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C25 C24 C23 117.3(4) . . ?
C25 C24 C28 122.0(5) . . ?
C23 C24 C28 120.8(5) . . ?
C24 C25 C26 122.2(5) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C27 120.2(5) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 O3 118.7(4) . . ?
C26 C27 C22 120.2(4) . . ?
O3 C27 C22 121.2(4) . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N2 115.9(3) . . ?
C30 C29 H29A 108.3 . . ?
N2 C29 H29A 108.3 . . ?
C30 C29 H29B 108.3 . . ?
N2 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C31 C30 C35 118.3(4) . . ?
C31 C30 C29 121.1(4) . . ?
C35 C30 C29 120.6(4) . . ?
C32 C31 C30 123.0(5) . . ?
C32 C31 H31 118.5 . . ?
C30 C31 H31 118.5 . . ?
C33 C32 C31 116.7(5) . . ?
C33 C32 C36 123.0(5) . . ?
C31 C32 C36 120.2(5) . . ?
C32 C33 C34 123.3(5) . . ?
C32 C33 H33 118.4 . . ?
C34 C33 H33 118.4 . . ?
C33 C34 C35 119.0(5) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
O5 C35 C34 122.6(4) . . ?
O5 C35 C30 117.7(4) . . ?
C34 C35 C30 119.7(4) . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 C38 114.5(4) . . ?
N3 C37 H37A 108.6 . . ?
C38 C37 H37A 108.6 . . ?
N3 C37 H37B 108.6 . . ?
C38 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C43 C38 C39 118.9(4) . . ?
C43 C38 C37 121.6(4) . . ?
C39 C38 C37 119.1(4) . . ?
C38 C39 C40 122.8(5) . . ?
C38 C39 H39 118.6 . . ?
C40 C39 H39 118.6 . . ?
C41 C40 C39 116.9(5) . . ?
C41 C40 C44 121.7(6) . . ?
C39 C40 C44 121.4(6) . . ?
C42 C41 C40 121.8(5) . . ?
C42 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
C41 C42 C43 120.4(5) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
O4 C43 C38 121.4(4) . . ?
O4 C43 C42 119.5(4) . . ?
C38 C43 C42 119.1(4) . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O7 C45 O6 124.8(4) . . ?
O7 C45 C46 117.5(4) . . ?
O6 C45 C46 117.7(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O8 C47 O9' 75(2) . . ?
O8 C47 O8' 66(3) . . ?
O9' C47 O8' 125.9(10) . . ?
O8 C47 C48 139(3) . . ?
O9' C47 C48 122.2(9) . . ?
O8' C47 C48 111.9(9) . . ?
O8 C47 O9 106(2) . . ?
O9' C47 O9 34.6(9) . . ?
O8' C47 O9 129.1(10) . . ?
C48 C47 O9 105.1(10) . . ?
O8 C47 Zn2 44(3) . . ?
O9' C47 Zn2 52.5(6) . . ?
O8' C47 Zn2 73.4(5) . . ?
C48 C47 Zn2 174.1(7) . . ?
O9 C47 Zn2 69.1(8) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C20 N1 C21 110.8(3) . . ?
C20 N1 C19 111.7(3) . . ?
C21 N1 C19 111.8(3) . . ?
C17 N2 C18 110.4(3) . . ?
C17 N2 C29 108.0(3) . . ?
C18 N2 C29 111.5(3) . . ?
C17 N2 Zn1 101.1(2) . . ?
C18 N2 Zn1 114.2(2) . . ?
C29 N2 Zn1 111.1(2) . . ?
C16 N3 C37 109.3(3) . . ?
C16 N3 C15 110.9(3) . . ?
C37 N3 C15 113.1(3) . . ?
C16 N3 Zn1 104.7(2) . . ?
C37 N3 Zn1 107.8(2) . . ?
C15 N3 Zn1 110.6(3) . . ?
C6 O1 C7 120.7(4) . . ?
C9 O2 C8 118.6(3) . . ?
C27 O3 H3A 109.5 . . ?
C43 O4 Zn1 125.1(2) . . ?
C43 O4 Zn2 129.9(3) . . ?
Zn1 O4 Zn2 91.85(12) . . ?
C35 O5 Zn2 136.2(3) . . ?
C35 O5 Zn1 124.8(2) . . ?
Zn2 O5 Zn1 90.69(11) . . ?
C45 O6 Zn2 126.9(3) . . ?
C45 O7 Zn1 126.4(3) . . ?
C47 O8 O9' 61.2(18) . . ?
C47 O8 O8' 77(4) . . ?
O9' O8 O8' 124(3) . . ?
C47 O8 Zn2 119(3) . . ?
O9' O8 Zn2 76(2) . . ?
O8' O8 Zn2 97(3) . . ?
O9' O9 C47 28.7(6) . . ?
O9' O9 Zn2 52.5(10) . . ?
C47 O9 Zn2 66.8(7) . . ?
C47 O9' O8 44(2) . . ?
C47 O9' O9 116.7(14) . . ?
O8 O9' O9 151(3) . . ?
C47 O9' Zn2 104.3(7) . . ?
O8 O9' Zn2 72(2) . . ?
O9 O9' Zn2 99.6(13) . . ?
O8 O8' C47 37.9(18) . . ?
O8 O8' Zn2 54(2) . . ?
C47 O8' Zn2 76.7(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O7 1.988(3) . ?
Zn1 O4 2.003(3) . ?
Zn1 O5 2.090(3) . ?
Zn1 N2 2.100(3) . ?
Zn1 N3 2.165(3) . ?
Zn1 Zn2 2.8882(7) . ?
Zn2 O8 1.95(4) . ?
Zn2 O5 1.968(3) . ?
Zn2 O6 1.984(3) . ?
Zn2 O9' 1.993(7) . ?
Zn2 O4 2.018(3) . ?
Zn2 O8' 2.398(8) . ?
Zn2 C47 2.435(8) . ?
Zn2 O9 2.48(2) . ?
C1 C6 1.376(7) . ?
C1 C2 1.391(8) . ?
C1 C20 1.503(6) . ?
C2 C3 1.406(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.373(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.362(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.409(7) . ?
C5 H5 0.9300 . ?
C6 O1 1.384(6) . ?
C7 O1 1.441(6) . ?
C7 C8 1.517(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O2 1.436(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 O2 1.362(5) . ?
C9 C10 1.387(6) . ?
C9 C14 1.395(6) . ?
C10 C11 1.382(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.352(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.389(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.403(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.512(6) . ?
C15 N3 1.504(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N3 1.476(5) . ?
C16 C17 1.528(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N2 1.488(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 N2 1.498(5) . ?
C18 C19 1.518(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 N1 1.474(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 N1 1.466(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 N1 1.474(5) . ?
C21 C22 1.511(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C27 1.389(6) . ?
C22 C23 1.392(6) . ?
C23 C24 1.411(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.364(7) . ?
C24 C28 1.504(7) . ?
C25 C26 1.372(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.381(6) . ?
C26 H26 0.9300 . ?
C27 O3 1.384(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.485(6) . ?
C29 N2 1.501(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.401(6) . ?
C30 C35 1.409(6) . ?
C31 C32 1.381(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.378(7) . ?
C32 C36 1.522(7) . ?
C33 C34 1.391(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.393(6) . ?
C34 H34 0.9300 . ?
C35 O5 1.358(5) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 N3 1.503(5) . ?
C37 C38 1.524(6) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C43 1.385(6) . ?
C38 C39 1.385(6) . ?
C39 C40 1.393(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.384(8) . ?
C40 C44 1.520(7) . ?
C41 C42 1.370(7) . ?
C41 H41 0.9300 . ?
C42 C43 1.403(6) . ?
C42 H42 0.9300 . ?
C43 O4 1.366(5) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 O7 1.259(5) . ?
C45 O6 1.270(5) . ?
C45 C46 1.488(6) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 O8 0.79(4) . ?
C47 O9' 0.993(9) . ?
C47 O8' 1.246(11) . ?
C47 C48 1.584(9) . ?
C47 O9 1.846(16) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
O3 H3A 0.8200 . ?
O8 O9' 1.09(2) . ?
O8 O8' 1.17(4) . ?
O9 O9' 1.173(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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 Zn1 Zn2 O8 -153(2) . . . . ?
O4 Zn1 Zn2 O8 89(2) . . . . ?
O5 Zn1 Zn2 O8 -38(2) . . . . ?
N2 Zn1 Zn2 O8 -34(2) . . . . ?
N3 Zn1 Zn2 O8 112(2) . . . . ?
O7 Zn1 Zn2 O5 -115.03(15) . . . . ?
O4 Zn1 Zn2 O5 126.99(18) . . . . ?
N2 Zn1 Zn2 O5 3.72(17) . . . . ?
N3 Zn1 Zn2 O5 149.88(18) . . . . ?
O7 Zn1 Zn2 O6 5.46(12) . . . . ?
O4 Zn1 Zn2 O6 -112.53(15) . . . . ?
O5 Zn1 Zn2 O6 120.49(16) . . . . ?
N2 Zn1 Zn2 O6 124.21(15) . . . . ?
N3 Zn1 Zn2 O6 -89.64(16) . . . . ?
O7 Zn1 Zn2 O9' 132.9(5) . . . . ?
O4 Zn1 Zn2 O9' 14.9(5) . . . . ?
O5 Zn1 Zn2 O9' -112.1(5) . . . . ?
N2 Zn1 Zn2 O9' -108.4(5) . . . . ?
N3 Zn1 Zn2 O9' 37.8(5) . . . . ?
O7 Zn1 Zn2 O4 117.98(14) . . . . ?
O5 Zn1 Zn2 O4 -126.99(18) . . . . ?
N2 Zn1 Zn2 O4 -123.26(17) . . . . ?
N3 Zn1 Zn2 O4 22.89(17) . . . . ?
O7 Zn1 Zn2 O8' -96.8(4) . . . . ?
O4 Zn1 Zn2 O8' 145.2(4) . . . . ?
O5 Zn1 Zn2 O8' 18.2(4) . . . . ?
N2 Zn1 Zn2 O8' 21.9(4) . . . . ?
N3 Zn1 Zn2 O8' 168.1(4) . . . . ?
O7 Zn1 Zn2 C47 -158.5(10) . . . . ?
O4 Zn1 Zn2 C47 83.5(10) . . . . ?
O5 Zn1 Zn2 C47 -43.5(10) . . . . ?
N2 Zn1 Zn2 C47 -39.7(10) . . . . ?
N3 Zn1 Zn2 C47 106.4(10) . . . . ?
O7 Zn1 Zn2 O9 80.6(10) . . . . ?
O4 Zn1 Zn2 O9 -37.3(10) . . . . ?
O5 Zn1 Zn2 O9 -164.3(10) . . . . ?
N2 Zn1 Zn2 O9 -160.6(10) . . . . ?
N3 Zn1 Zn2 O9 -14.5(10) . . . . ?
C6 C1 C2 C3 0.2(8) . . . . ?
C20 C1 C2 C3 -178.3(5) . . . . ?
C1 C2 C3 C4 -0.6(11) . . . . ?
C2 C3 C4 C5 1.0(12) . . . . ?
C3 C4 C5 C6 -0.9(11) . . . . ?
C2 C1 C6 O1 179.0(4) . . . . ?
C20 C1 C6 O1 -2.4(6) . . . . ?
C2 C1 C6 C5 -0.2(7) . . . . ?
C20 C1 C6 C5 178.3(4) . . . . ?
C4 C5 C6 C1 0.5(8) . . . . ?
C4 C5 C6 O1 -178.6(5) . . . . ?
O1 C7 C8 O2 -55.7(6) . . . . ?
O2 C9 C10 C11 178.0(6) . . . . ?
C14 C9 C10 C11 -2.1(9) . . . . ?
C9 C10 C11 C12 2.8(10) . . . . ?
C10 C11 C12 C13 -0.8(11) . . . . ?
C11 C12 C13 C14 -2.0(9) . . . . ?
O2 C9 C14 C13 179.3(4) . . . . ?
C10 C9 C14 C13 -0.6(8) . . . . ?
O2 C9 C14 C15 7.8(7) . . . . ?
C10 C9 C14 C15 -172.0(5) . . . . ?
C12 C13 C14 C9 2.6(8) . . . . ?
C12 C13 C14 C15 174.3(5) . . . . ?
C9 C14 C15 N3 -95.4(5) . . . . ?
C13 C14 C15 N3 93.3(5) . . . . ?
N3 C16 C17 N2 -55.6(5) . . . . ?
N2 C18 C19 N1 -158.1(3) . . . . ?
C6 C1 C20 N1 70.1(6) . . . . ?
C2 C1 C20 N1 -111.4(5) . . . . ?
N1 C21 C22 C27 39.9(5) . . . . ?
N1 C21 C22 C23 -144.5(4) . . . . ?
C27 C22 C23 C24 1.9(6) . . . . ?
C21 C22 C23 C24 -173.9(4) . . . . ?
C22 C23 C24 C25 -0.7(7) . . . . ?
C22 C23 C24 C28 179.3(5) . . . . ?
C23 C24 C25 C26 -1.4(8) . . . . ?
C28 C24 C25 C26 178.6(5) . . . . ?
C24 C25 C26 C27 2.2(8) . . . . ?
C25 C26 C27 O3 179.5(4) . . . . ?
C25 C26 C27 C22 -1.0(7) . . . . ?
C23 C22 C27 C26 -1.0(6) . . . . ?
C21 C22 C27 C26 174.6(4) . . . . ?
C23 C22 C27 O3 178.5(4) . . . . ?
C21 C22 C27 O3 -5.8(6) . . . . ?
N2 C29 C30 C31 -121.3(4) . . . . ?
N2 C29 C30 C35 60.2(5) . . . . ?
C35 C30 C31 C32 -0.6(6) . . . . ?
C29 C30 C31 C32 -179.1(4) . . . . ?
C30 C31 C32 C33 1.0(7) . . . . ?
C30 C31 C32 C36 -178.1(4) . . . . ?
C31 C32 C33 C34 -0.8(7) . . . . ?
C36 C32 C33 C34 178.3(5) . . . . ?
C32 C33 C34 C35 0.1(8) . . . . ?
C33 C34 C35 O5 179.8(4) . . . . ?
C33 C34 C35 C30 0.4(6) . . . . ?
C31 C30 C35 O5 -179.6(3) . . . . ?
C29 C30 C35 O5 -1.1(5) . . . . ?
C31 C30 C35 C34 -0.2(6) . . . . ?
C29 C30 C35 C34 178.4(4) . . . . ?
N3 C37 C38 C43 -60.0(5) . . . . ?
N3 C37 C38 C39 127.4(4) . . . . ?
C43 C38 C39 C40 1.6(7) . . . . ?
C37 C38 C39 C40 174.4(5) . . . . ?
C38 C39 C40 C41 -1.2(8) . . . . ?
C38 C39 C40 C44 178.1(5) . . . . ?
C39 C40 C41 C42 0.2(8) . . . . ?
C44 C40 C41 C42 -179.1(6) . . . . ?
C40 C41 C42 C43 0.4(8) . . . . ?
C39 C38 C43 O4 176.9(4) . . . . ?
C37 C38 C43 O4 4.3(6) . . . . ?
C39 C38 C43 C42 -0.9(6) . . . . ?
C37 C38 C43 C42 -173.5(4) . . . . ?
C41 C42 C43 O4 -177.9(4) . . . . ?
C41 C42 C43 C38 0.0(7) . . . . ?
O5 Zn2 C47 O8 -27(5) . . . . ?
O6 Zn2 C47 O8 -153(4) . . . . ?
O9' Zn2 C47 O8 108(5) . . . . ?
O4 Zn2 C47 O8 81(5) . . . . ?
O8' Zn2 C47 O8 -72(4) . . . . ?
O9 Zn2 C47 O8 143(5) . . . . ?
Zn1 Zn2 C47 O8 10(5) . . . . ?
O8 Zn2 C47 O9' -108(5) . . . . ?
O5 Zn2 C47 O9' -134.9(7) . . . . ?
O6 Zn2 C47 O9' 99.0(7) . . . . ?
O4 Zn2 C47 O9' -27.3(9) . . . . ?
O8' Zn2 C47 O9' -179.9(11) . . . . ?
O9 Zn2 C47 O9' 35.1(10) . . . . ?
Zn1 Zn2 C47 O9' -98.2(13) . . . . ?
O8 Zn2 C47 O8' 72(4) . . . . ?
O5 Zn2 C47 O8' 45.0(6) . . . . ?
O6 Zn2 C47 O8' -81.1(6) . . . . ?
O9' Zn2 C47 O8' 179.9(11) . . . . ?
O4 Zn2 C47 O8' 152.6(5) . . . . ?
O9 Zn2 C47 O8' -145.0(11) . . . . ?
Zn1 Zn2 C47 O8' 81.7(11) . . . . ?
O8 Zn2 C47 C48 -134(8) . . . . ?
O5 Zn2 C47 C48 -160(6) . . . . ?
O6 Zn2 C47 C48 74(6) . . . . ?
O9' Zn2 C47 C48 -25(5) . . . . ?
O4 Zn2 C47 C48 -53(6) . . . . ?
O8' Zn2 C47 C48 155(6) . . . . ?
O9 Zn2 C47 C48 10(6) . . . . ?
Zn1 Zn2 C47 C48 -124(5) . . . . ?
O8 Zn2 C47 O9 -143(5) . . . . ?
O5 Zn2 C47 O9 -170.0(8) . . . . ?
O6 Zn2 C47 O9 63.8(9) . . . . ?
O9' Zn2 C47 O9 -35.1(10) . . . . ?
O4 Zn2 C47 O9 -62.5(9) . . . . ?
O8' Zn2 C47 O9 145.0(11) . . . . ?
Zn1 Zn2 C47 O9 -133.3(12) . . . . ?
C1 C20 N1 C21 75.8(5) . . . . ?
C1 C20 N1 C19 -158.9(4) . . . . ?
C22 C21 N1 C20 -163.4(3) . . . . ?
C22 C21 N1 C19 71.4(4) . . . . ?
C18 C19 N1 C20 85.7(4) . . . . ?
C18 C19 N1 C21 -149.5(3) . . . . ?
C16 C17 N2 C18 -72.4(4) . . . . ?
C16 C17 N2 C29 165.5(3) . . . . ?
C16 C17 N2 Zn1 48.8(3) . . . . ?
C19 C18 N2 C17 170.1(3) . . . . ?
C19 C18 N2 C29 -69.9(4) . . . . ?
C19 C18 N2 Zn1 57.0(4) . . . . ?
C30 C29 N2 C17 -172.7(3) . . . . ?
C30 C29 N2 C18 65.9(4) . . . . ?
C30 C29 N2 Zn1 -62.7(4) . . . . ?
O7 Zn1 N2 C17 -124.7(2) . . . . ?
O4 Zn1 N2 C17 66.1(3) . . . . ?
O5 Zn1 N2 C17 134.5(2) . . . . ?
N3 Zn1 N2 C17 -25.0(2) . . . . ?
Zn2 Zn1 N2 C17 132.0(2) . . . . ?
O7 Zn1 N2 C18 -6.2(3) . . . . ?
O4 Zn1 N2 C18 -175.4(2) . . . . ?
O5 Zn1 N2 C18 -107.0(3) . . . . ?
N3 Zn1 N2 C18 93.5(3) . . . . ?
Zn2 Zn1 N2 C18 -109.5(2) . . . . ?
O7 Zn1 N2 C29 120.9(3) . . . . ?
O4 Zn1 N2 C29 -48.3(3) . . . . ?
O5 Zn1 N2 C29 20.1(3) . . . . ?
N3 Zn1 N2 C29 -139.4(3) . . . . ?
Zn2 Zn1 N2 C29 17.6(3) . . . . ?
C17 C16 N3 C37 -87.1(4) . . . . ?
C17 C16 N3 C15 147.5(4) . . . . ?
C17 C16 N3 Zn1 28.2(4) . . . . ?
C38 C37 N3 C16 175.9(3) . . . . ?
C38 C37 N3 C15 -60.1(5) . . . . ?
C38 C37 N3 Zn1 62.6(4) . . . . ?
C14 C15 N3 C16 57.2(5) . . . . ?
C14 C15 N3 C37 -66.0(5) . . . . ?
C14 C15 N3 Zn1 172.9(3) . . . . ?
O7 Zn1 N3 C16 115.7(3) . . . . ?
O4 Zn1 N3 C16 -141.5(3) . . . . ?
O5 Zn1 N3 C16 -82.4(4) . . . . ?
N2 Zn1 N3 C16 -1.4(3) . . . . ?
Zn2 Zn1 N3 C16 -157.3(2) . . . . ?
O7 Zn1 N3 C37 -128.0(2) . . . . ?
O4 Zn1 N3 C37 -25.2(3) . . . . ?
O5 Zn1 N3 C37 33.9(5) . . . . ?
N2 Zn1 N3 C37 114.9(3) . . . . ?
Zn2 Zn1 N3 C37 -41.0(3) . . . . ?
O7 Zn1 N3 C15 -3.8(3) . . . . ?
O4 Zn1 N3 C15 99.0(2) . . . . ?
O5 Zn1 N3 C15 158.1(3) . . . . ?
N2 Zn1 N3 C15 -120.9(3) . . . . ?
Zn2 Zn1 N3 C15 83.2(3) . . . . ?
C1 C6 O1 C7 164.0(4) . . . . ?
C5 C6 O1 C7 -16.8(7) . . . . ?
C8 C7 O1 C6 -72.7(6) . . . . ?
C10 C9 O2 C8 3.4(8) . . . . ?
C14 C9 O2 C8 -176.5(5) . . . . ?
C7 C8 O2 C9 -165.7(5) . . . . ?
C38 C43 O4 Zn1 34.2(5) . . . . ?
C42 C43 O4 Zn1 -147.9(3) . . . . ?
C38 C43 O4 Zn2 164.0(3) . . . . ?
C42 C43 O4 Zn2 -18.2(5) . . . . ?
O7 Zn1 O4 C43 80.9(3) . . . . ?
O5 Zn1 O4 C43 177.9(3) . . . . ?
N2 Zn1 O4 C43 -109.0(3) . . . . ?
N3 Zn1 O4 C43 -20.3(3) . . . . ?
Zn2 Zn1 O4 C43 143.8(4) . . . . ?
O7 Zn1 O4 Zn2 -62.95(12) . . . . ?
O5 Zn1 O4 Zn2 34.08(11) . . . . ?
N2 Zn1 O4 Zn2 107.22(17) . . . . ?
N3 Zn1 O4 Zn2 -164.16(12) . . . . ?
O8 Zn2 O4 C43 77.8(11) . . . . ?
O5 Zn2 O4 C43 -177.1(3) . . . . ?
O6 Zn2 O4 C43 -74.1(3) . . . . ?
O9' Zn2 O4 C43 45.7(4) . . . . ?
O8' Zn2 O4 C43 91.8(6) . . . . ?
C47 Zn2 O4 C43 57.0(5) . . . . ?
O9 Zn2 O4 C43 17.2(6) . . . . ?
Zn1 Zn2 O4 C43 -141.0(4) . . . . ?
O8 Zn2 O4 Zn1 -141.2(10) . . . . ?
O5 Zn2 O4 Zn1 -36.12(12) . . . . ?
O6 Zn2 O4 Zn1 66.93(13) . . . . ?
O9' Zn2 O4 Zn1 -173.3(2) . . . . ?
O8' Zn2 O4 Zn1 -127.2(5) . . . . ?
C47 Zn2 O4 Zn1 -162.0(3) . . . . ?
O9 Zn2 O4 Zn1 158.2(6) . . . . ?
C34 C35 O5 Zn2 -1.1(6) . . . . ?
C30 C35 O5 Zn2 178.3(3) . . . . ?
C34 C35 O5 Zn1 137.1(4) . . . . ?
C30 C35 O5 Zn1 -43.5(5) . . . . ?
O8 Zn2 O5 C35 -51.7(14) . . . . ?
O6 Zn2 O5 C35 85.5(4) . . . . ?
O9' Zn2 O5 C35 -68.6(5) . . . . ?
O4 Zn2 O5 C35 -178.9(4) . . . . ?
O8' Zn2 O5 C35 -23.0(4) . . . . ?
C47 Zn2 O5 C35 -44.0(5) . . . . ?
O9 Zn2 O5 C35 -73(2) . . . . ?
Zn1 Zn2 O5 C35 146.8(4) . . . . ?
O8 Zn2 O5 Zn1 161.5(14) . . . . ?
O6 Zn2 O5 Zn1 -61.26(14) . . . . ?
O9' Zn2 O5 Zn1 144.6(3) . . . . ?
O4 Zn2 O5 Zn1 34.37(11) . . . . ?
O8' Zn2 O5 Zn1 -169.7(2) . . . . ?
C47 Zn2 O5 Zn1 169.2(2) . . . . ?
O9 Zn2 O5 Zn1 140(2) . . . . ?
O7 Zn1 O5 C35 -87.5(3) . . . . ?
O4 Zn1 O5 C35 172.4(3) . . . . ?
N2 Zn1 O5 C35 30.2(3) . . . . ?
N3 Zn1 O5 C35 110.6(4) . . . . ?
Zn2 Zn1 O5 C35 -152.5(4) . . . . ?
O7 Zn1 O5 Zn2 65.03(13) . . . . ?
O4 Zn1 O5 Zn2 -35.04(12) . . . . ?
N2 Zn1 O5 Zn2 -177.28(12) . . . . ?
N3 Zn1 O5 Zn2 -96.9(3) . . . . ?
O7 C45 O6 Zn2 -0.6(6) . . . . ?
C46 C45 O6 Zn2 177.5(3) . . . . ?
O8 Zn2 O6 C45 162.4(12) . . . . ?
O5 Zn2 O6 C45 35.5(4) . . . . ?
O9' Zn2 O6 C45 -163.2(4) . . . . ?
O4 Zn2 O6 C45 -44.8(4) . . . . ?
O8' Zn2 O6 C45 141.0(4) . . . . ?
C47 Zn2 O6 C45 171.6(4) . . . . ?
O9 Zn2 O6 C45 -149.7(6) . . . . ?
Zn1 Zn2 O6 C45 -4.5(3) . . . . ?
O6 C45 O7 Zn1 9.3(6) . . . . ?
C46 C45 O7 Zn1 -168.9(3) . . . . ?
O4 Zn1 O7 C45 29.9(3) . . . . ?
O5 Zn1 O7 C45 -47.9(3) . . . . ?
N2 Zn1 O7 C45 -143.0(3) . . . . ?
N3 Zn1 O7 C45 125.7(3) . . . . ?
Zn2 Zn1 O7 C45 -9.2(3) . . . . ?
O8' C47 O8 O9' -142.3(19) . . . . ?
C48 C47 O8 O9' 122(4) . . . . ?
O9 C47 O8 O9' -16(2) . . . . ?
Zn2 C47 O8 O9' -51(3) . . . . ?
O9' C47 O8 O8' 142.3(19) . . . . ?
C48 C47 O8 O8' -96(4) . . . . ?
O9 C47 O8 O8' 126.4(12) . . . . ?
Zn2 C47 O8 O8' 91(4) . . . . ?
O9' C47 O8 Zn2 51(3) . . . . ?
O8' C47 O8 Zn2 -91(4) . . . . ?
C48 C47 O8 Zn2 173.4(13) . . . . ?
O9 C47 O8 Zn2 35(4) . . . . ?
O5 Zn2 O8 C47 157(4) . . . . ?
O6 Zn2 O8 C47 32(5) . . . . ?
O9' Zn2 O8 C47 -45(3) . . . . ?
O4 Zn2 O8 C47 -113(4) . . . . ?
O8' Zn2 O8 C47 79(5) . . . . ?
O9 Zn2 O8 C47 -29(4) . . . . ?
Zn1 Zn2 O8 C47 -175(2) . . . . ?
O5 Zn2 O8 O9' -158.4(17) . . . . ?
O6 Zn2 O8 O9' 77(3) . . . . ?
O4 Zn2 O8 O9' -68(2) . . . . ?
O8' Zn2 O8 O9' 124(3) . . . . ?
C47 Zn2 O8 O9' 45(3) . . . . ?
O9 Zn2 O8 O9' 15.4(15) . . . . ?
Zn1 Zn2 O8 O9' -130.5(12) . . . . ?
O5 Zn2 O8 O8' 78.0(18) . . . . ?
O6 Zn2 O8 O8' -47(2) . . . . ?
O9' Zn2 O8 O8' -124(3) . . . . ?
O4 Zn2 O8 O8' 168.4(11) . . . . ?
C47 Zn2 O8 O8' -79(5) . . . . ?
O9 Zn2 O8 O8' -108(2) . . . . ?
Zn1 Zn2 O8 O8' 106(3) . . . . ?
O8 C47 O9 O9' 28(4) . . . . ?
O8' C47 O9 O9' 98.7(19) . . . . ?
C48 C47 O9 O9' -125.5(15) . . . . ?
Zn2 C47 O9 O9' 53.5(13) . . . . ?
O8 C47 O9 Zn2 -26(4) . . . . ?
O9' C47 O9 Zn2 -53.5(13) . . . . ?
O8' C47 O9 Zn2 45.2(12) . . . . ?
C48 C47 O9 Zn2 -179.0(6) . . . . ?
O8 Zn2 O9 O9' -17.6(17) . . . . ?
O5 Zn2 O9 O9' 6(3) . . . . ?
O6 Zn2 O9 O9' -152.9(11) . . . . ?
O4 Zn2 O9 O9' 108.9(11) . . . . ?
O8' Zn2 O9 O9' -46.8(10) . . . . ?
C47 Zn2 O9 O9' -29.1(7) . . . . ?
Zn1 Zn2 O9 O9' 134.7(7) . . . . ?
O8 Zn2 O9 C47 11.5(16) . . . . ?
O5 Zn2 O9 C47 35(3) . . . . ?
O6 Zn2 O9 C47 -123.8(7) . . . . ?
O9' Zn2 O9 C47 29.1(7) . . . . ?
O4 Zn2 O9 C47 138.0(6) . . . . ?
O8' Zn2 O9 C47 -17.7(5) . . . . ?
Zn1 Zn2 O9 C47 163.8(4) . . . . ?
O8' C47 O9' O8 43(3) . . . . ?
C48 C47 O9' O8 -139(4) . . . . ?
O9 C47 O9' O8 152(4) . . . . ?
Zn2 C47 O9' O8 44(3) . . . . ?
O8 C47 O9' O9 -152(4) . . . . ?
O8' C47 O9' O9 -108.9(19) . . . . ?
C48 C47 O9' O9 68.3(18) . . . . ?
Zn2 C47 O9' O9 -108.7(16) . . . . ?
O8 C47 O9' Zn2 -44(3) . . . . ?
O8' C47 O9' Zn2 -0.1(14) . . . . ?
C48 C47 O9' Zn2 177.0(7) . . . . ?
O9 C47 O9' Zn2 108.7(16) . . . . ?
O8' O8 O9' C47 -46(3) . . . . ?
Zn2 O8 O9' C47 -135(3) . . . . ?
C47 O8 O9' O9 58(7) . . . . ?
O8' O8 O9' O9 12(9) . . . . ?
Zn2 O8 O9' O9 -77(5) . . . . ?
C47 O8 O9' Zn2 135(3) . . . . ?
O8' O8 O9' Zn2 89(4) . . . . ?
Zn2 O9 O9' C47 111.4(12) . . . . ?
C47 O9 O9' O8 -41(5) . . . . ?
Zn2 O9 O9' O8 70(5) . . . . ?
C47 O9 O9' Zn2 -111.4(12) . . . . ?
O8 Zn2 O9' C47 30(2) . . . . ?
O5 Zn2 O9' C47 61.5(9) . . . . ?
O6 Zn2 O9' C47 -91.0(8) . . . . ?
O4 Zn2 O9' C47 158.9(7) . . . . ?
O8' Zn2 O9' C47 0.1(7) . . . . ?
O9 Zn2 O9' C47 -120.9(15) . . . . ?
Zn1 Zn2 O9' C47 147.8(6) . . . . ?
O5 Zn2 O9' O8 31(2) . . . . ?
O6 Zn2 O9' O8 -121(2) . . . . ?
O4 Zn2 O9' O8 129(2) . . . . ?
O8' Zn2 O9' O8 -30(2) . . . . ?
C47 Zn2 O9' O8 -30(2) . . . . ?
O9 Zn2 O9' O8 -151(3) . . . . ?
Zn1 Zn2 O9' O8 118(2) . . . . ?
O8 Zn2 O9' O9 151(3) . . . . ?
O5 Zn2 O9' O9 -177.6(12) . . . . ?
O6 Zn2 O9' O9 29.9(13) . . . . ?
O4 Zn2 O9' O9 -80.2(12) . . . . ?
O8' Zn2 O9' O9 121.0(13) . . . . ?
C47 Zn2 O9' O9 120.9(15) . . . . ?
Zn1 Zn2 O9' O9 -91.3(12) . . . . ?
O9' O8 O8' C47 40(3) . . . . ?
Zn2 O8 O8' C47 118(3) . . . . ?
C47 O8 O8' Zn2 -118(3) . . . . ?
O9' O8 O8' Zn2 -78(4) . . . . ?
O9' C47 O8' O8 -47(3) . . . . ?
C48 C47 O8' O8 136(3) . . . . ?
O9 C47 O8' O8 -91(3) . . . . ?
Zn2 C47 O8' O8 -47(3) . . . . ?
O8 C47 O8' Zn2 47(3) . . . . ?
O9' C47 O8' Zn2 0.1(11) . . . . ?
C48 C47 O8' Zn2 -177.3(7) . . . . ?
O9 C47 O8' Zn2 -43.7(13) . . . . ?
O5 Zn2 O8' O8 -109.4(18) . . . . ?
O6 Zn2 O8' O8 142.5(18) . . . . ?
O9' Zn2 O8' O8 33.7(18) . . . . ?
O4 Zn2 O8' O8 -23(2) . . . . ?
C47 Zn2 O8' O8 33.7(17) . . . . ?
O9 Zn2 O8' O8 58.9(18) . . . . ?
Zn1 Zn2 O8' O8 -122.7(18) . . . . ?
O8 Zn2 O8' C47 -33.7(17) . . . . ?
O5 Zn2 O8' C47 -143.1(5) . . . . ?
O6 Zn2 O8' C47 108.8(6) . . . . ?
O9' Zn2 O8' C47 0.0(6) . . . . ?
O4 Zn2 O8' C47 -56.7(9) . . . . ?
O9 Zn2 O8' C47 25.2(8) . . . . ?
Zn1 Zn2 O8' C47 -156.4(5) . . . . ?
