#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/22/7012255.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_7012255
loop_
_publ_author_name
'Fondo, Matilde'
'García-Deibe, Ana M.'
'Bermejo, Manuel R.'
'Sanmartín, Jesús'
'Llamas-Saiz, Antonio L.'
_publ_section_title
;
 Spontaneous carbon dioxide fixation: a µ4-carbonate bridged
 tetranuclear zinc(ii) complex of a heptadentate Schiff base
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4746
_journal_paper_doi               10.1039/b209328f
_journal_year                    2002
_chemical_formula_moiety         'C55 H54 N8 O9 Zn4, 2(C2 H3 N), 4(H2 O)'
_chemical_formula_sum            'C59 H68 N10 O13 Zn4'
_chemical_formula_weight         1386.71
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      7
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 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                 109.784(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.828(2)
_cell_length_b                   17.039(4)
_cell_length_c                   15.706(3)
_cell_measurement_reflns_used    942
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.89
_cell_volume                     2978.5(10)
_computing_cell_refinement       'SAINT (Bruker AXS)'
_computing_data_collection       'SMART (Bruker AXS)'
_computing_data_reduction        'SAINT (Bruker AXS)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-99.2 for Windows (Beursken, 199'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19198
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.2
_exptl_absorpt_coefficient_mu    1.664
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5717
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.108
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.507(16)
_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     778
_refine_ls_number_reflns         9302
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[σ²(Fo²)+(0.0695P)²+7.0825P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1320
_reflns_number_gt                7877
_reflns_number_total             9302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209328f.txt
_cod_data_source_block           '[(Zn2L)2(CO3)].4H2O.2CH3CN_1b'
_cod_original_cell_volume        2978.5(11)
_cod_database_code               7012255
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn11 Zn 0.50428(7) 0.84663(4) 0.49735(5) 0.02504(19) Uani 1 1 d . . .
Zn12 Zn 0.25096(7) 0.90104(4) 0.38942(5) 0.02395(18) Uani 1 1 d . . .
Zn21 Zn 0.32301(7) 0.61588(4) 0.61039(5) 0.02413(19) Uani 1 1 d . . .
Zn22 Zn 0.06218(7) 0.68116(4) 0.49262(5) 0.02480(19) Uani 1 1 d . . .
O11 O 0.3330(5) 0.8192(3) 0.4756(3) 0.0290(11) Uani 1 1 d . . .
O12 O 0.3587(5) 0.7103(3) 0.5523(4) 0.0374(13) Uani 1 1 d . . .
O13 O 0.1774(5) 0.7424(3) 0.4524(4) 0.0312(12) Uani 1 1 d . . .
O101 O 0.5411(4) 0.7551(3) 0.4348(3) 0.0247(11) Uani 1 1 d . . .
O102 O 0.1836(5) 0.8441(3) 0.2730(3) 0.0260(11) Uani 1 1 d . . .
O103 O 0.4223(4) 0.9202(3) 0.3875(3) 0.0243(11) Uani 1 1 d . . .
N101 N 0.6573(5) 0.8280(3) 0.6069(4) 0.0205(12) Uani 1 1 d . . .
N102 N 0.0907(6) 0.9527(3) 0.3721(4) 0.0230(12) Uani 1 1 d . . .
N103 N 0.4908(6) 0.9467(3) 0.5878(4) 0.0237(13) Uani 1 1 d . . .
N104 N 0.3002(5) 0.9874(3) 0.5096(4) 0.0240(13) Uani 1 1 d . . .
O201 O 0.3832(5) 0.6539(3) 0.7394(3) 0.0295(12) Uani 1 1 d . . .
O202 O 0.0203(5) 0.7679(3) 0.5622(4) 0.0304(12) Uani 1 1 d . . .
O203 O 0.1527(5) 0.6215(3) 0.6041(3) 0.0272(11) Uani 1 1 d . . .
N201 N 0.4765(6) 0.5535(3) 0.6338(4) 0.0247(13) Uani 1 1 d . . .
N202 N -0.0992(6) 0.6869(3) 0.3970(4) 0.0246(13) Uani 1 1 d . . .
N203 N 0.2598(5) 0.5270(3) 0.4925(4) 0.0210(12) Uani 1 1 d . . .
N204 N 0.0690(6) 0.5678(3) 0.4152(4) 0.0224(12) Uani 1 1 d . . .
C10 C 0.2858(8) 0.7543(4) 0.4952(6) 0.0250(14) Uani 1 1 d . . .
C100 C 0.6158(7) 0.6984(4) 0.4697(5) 0.0242(15) Uani 1 1 d . . .
C101 C 0.6083(7) 0.6281(4) 0.4227(6) 0.0294(16) Uani 1 1 d . . .
H101 H 0.5459 0.6220 0.3661 0.035 Uiso 1 1 calc R . .
C102 C 0.6881(7) 0.5667(4) 0.4550(5) 0.0301(17) Uani 1 1 d . . .
H102 H 0.6778 0.5197 0.4206 0.036 Uiso 1 1 calc R . .
C103 C 0.7817(7) 0.5723(4) 0.5356(5) 0.0310(17) Uani 1 1 d . . .
H103 H 0.8378 0.5306 0.5558 0.037 Uiso 1 1 calc R . .
C104 C 0.7929(7) 0.6405(4) 0.5874(5) 0.0265(15) Uani 1 1 d . . .
H104 H 0.8563 0.6446 0.6438 0.032 Uiso 1 1 calc R . .
C105 C 0.7113(6) 0.7033(4) 0.5569(5) 0.0214(14) Uani 1 1 d . . .
C106 C 0.7270(7) 0.7694(4) 0.6169(5) 0.0253(15) Uani 1 1 d . . .
H106 H 0.7969 0.7692 0.6694 0.030 Uiso 1 1 calc R . .
C107 C 0.6822(7) 0.8869(4) 0.6792(5) 0.0259(16) Uani 1 1 d . . .
H10A H 0.7698 0.8962 0.7052 0.031 Uiso 1 1 calc R . .
H10B H 0.6542 0.8673 0.7280 0.031 Uiso 1 1 calc R . .
C108 C 0.6181(7) 0.9640(4) 0.6417(5) 0.0245(15) Uani 1 1 d . . .
H10C H 0.6218 0.9999 0.6921 0.029 Uiso 1 1 calc R . .
H10D H 0.6581 0.9899 0.6031 0.029 Uiso 1 1 calc R . .
C109 C 0.4187(7) 0.9212(4) 0.6449(5) 0.0248(15) Uani 1 1 d . . .
H10E H 0.4494 0.9457 0.7055 0.030 Uiso 1 1 calc R . .
H10F H 0.4212 0.8634 0.6521 0.030 Uiso 1 1 calc R . .
C110 C 0.2909(7) 0.9492(4) 0.5927(5) 0.0269(16) Uani 1 1 d . . .
H11A H 0.2343 0.9044 0.5766 0.032 Uiso 1 1 calc R . .
H11B H 0.2631 0.9872 0.6290 0.032 Uiso 1 1 calc R . .
C111 C 0.2118(7) 1.0503(4) 0.4741(5) 0.0249(15) Uani 1 1 d . . .
H11C H 0.2316 1.0799 0.4268 0.030 Uiso 1 1 calc R . .
H11D H 0.2142 1.0871 0.5235 0.030 Uiso 1 1 calc R . .
C112 C 0.0879(7) 1.0155(4) 0.4348(5) 0.0262(16) Uani 1 1 d . . .
H11E H 0.0618 0.9943 0.4838 0.031 Uiso 1 1 calc R . .
H11F H 0.0301 1.0566 0.4024 0.031 Uiso 1 1 calc R . .
C113 C -0.0101(7) 0.9237(4) 0.3198(5) 0.0270(16) Uani 1 1 d . . .
H113 H -0.0811 0.9465 0.3244 0.032 Uiso 1 1 calc R . .
C114 C -0.0264(6) 0.8618(4) 0.2563(5) 0.0224(14) Uani 1 1 d . . .
C115 C -0.1455(8) 0.8375(4) 0.2087(5) 0.0305(17) Uani 1 1 d . . .
H115 H -0.2097 0.8636 0.2203 0.037 Uiso 1 1 calc R . .
C116 C -0.1721(8) 0.7777(4) 0.1465(6) 0.0364(18) Uani 1 1 d . . .
H116 H -0.2530 0.7623 0.1165 0.044 Uiso 1 1 calc R . .
C117 C -0.0778(8) 0.7397(4) 0.1280(6) 0.0351(18) Uani 1 1 d . . .
H117 H -0.0950 0.6982 0.0851 0.042 Uiso 1 1 calc R . .
C118 C 0.0399(8) 0.7621(4) 0.1716(5) 0.0311(17) Uani 1 1 d . . .
H118 H 0.1021 0.7354 0.1579 0.037 Uiso 1 1 calc R . .
C119 C 0.0705(7) 0.8232(4) 0.2358(5) 0.0247(16) Uani 1 1 d . . .
C120 C 0.4264(6) 1.0163(4) 0.5391(5) 0.0243(15) Uani 1 1 d . . .
H120 H 0.4358 1.0604 0.5831 0.029 Uiso 1 1 calc R . .
C121 C 0.4633(6) 1.0441(4) 0.4613(5) 0.0250(15) Uani 1 1 d . . .
C122 C 0.5011(7) 1.1213(4) 0.4606(5) 0.0340(17) Uani 1 1 d . . .
H122 H 0.5053 1.1544 0.5102 0.041 Uiso 1 1 calc R . .
C123 C 0.5326(7) 1.1516(5) 0.3903(6) 0.0378(18) Uani 1 1 d . . .
H123 H 0.5592 1.2044 0.3916 0.045 Uiso 1 1 calc R . .
C124 C 0.5244(7) 1.1029(4) 0.3174(6) 0.0348(18) Uani 1 1 d . . .
H124 H 0.5431 1.1232 0.2674 0.042 Uiso 1 1 calc R . .
C125 C 0.4899(7) 1.0264(4) 0.3166(5) 0.0296(16) Uani 1 1 d . . .
H125 H 0.4876 0.9939 0.2670 0.036 Uiso 1 1 calc R . .
C126 C 0.4571(6) 0.9943(4) 0.3892(5) 0.0237(14) Uani 1 1 d . . .
C200 C 0.4970(7) 0.6710(4) 0.7784(5) 0.0291(17) Uani 1 1 d . . .
C201 C 0.5294(9) 0.7283(5) 0.8488(6) 0.045(2) Uani 1 1 d . . .
H201 H 0.4677 0.7531 0.8650 0.054 Uiso 1 1 calc R . .
C202 C 0.6478(10) 0.7489(5) 0.8943(6) 0.054(3) Uani 1 1 d . . .
H202 H 0.6660 0.7872 0.9410 0.064 Uiso 1 1 calc R . .
C203 C 0.7394(9) 0.7141(5) 0.8723(6) 0.045(2) Uani 1 1 d . . .
H203 H 0.8204 0.7288 0.9034 0.054 Uiso 1 1 calc R . .
C204 C 0.7134(8) 0.6579(5) 0.8052(6) 0.040(2) Uani 1 1 d . . .
H204 H 0.7769 0.6339 0.7905 0.048 Uiso 1 1 calc R . .
C205 C 0.5923(7) 0.6357(4) 0.7576(5) 0.0303(17) Uani 1 1 d . . .
C206 C 0.5763(7) 0.5763(4) 0.6885(5) 0.0278(16) Uani 1 1 d . . .
H206 H 0.6466 0.5524 0.6840 0.033 Uiso 1 1 calc R . .
C207 C 0.4728(7) 0.4932(4) 0.5658(5) 0.0296(17) Uani 1 1 d . . .
H20A H 0.5295 0.4503 0.5940 0.035 Uiso 1 1 calc R . .
H20B H 0.4966 0.5163 0.5166 0.035 Uiso 1 1 calc R . .
C208 C 0.3451(7) 0.4612(4) 0.5278(5) 0.0274(16) Uani 1 1 d . . .
H20C H 0.3390 0.4235 0.4785 0.033 Uiso 1 1 calc R . .
H20D H 0.3246 0.4332 0.5759 0.033 Uiso 1 1 calc R . .
C209 C 0.2654(7) 0.5598(4) 0.4059(5) 0.0271(16) Uani 1 1 d . . .
H20E H 0.2947 0.5198 0.3726 0.033 Uiso 1 1 calc R . .
H20F H 0.3193 0.6059 0.4174 0.033 Uiso 1 1 calc R . .
C210 C 0.1363(7) 0.5832(4) 0.3527(5) 0.0263(15) Uani 1 1 d . . .
H21A H 0.1316 0.6393 0.3357 0.032 Uiso 1 1 calc R . .
H21B H 0.1041 0.5512 0.2970 0.032 Uiso 1 1 calc R . .
C211 C -0.0592(7) 0.5505(4) 0.3679(5) 0.0240(15) Uani 1 1 d . . .
H21C H -0.0948 0.5280 0.4112 0.029 Uiso 1 1 calc R . .
H21D H -0.0672 0.5113 0.3197 0.029 Uiso 1 1 calc R . .
C212 C -0.1254(7) 0.6245(4) 0.3270(5) 0.0269(16) Uani 1 1 d . . .
H21E H -0.0998 0.6419 0.2762 0.032 Uiso 1 1 calc R . .
H21F H -0.2129 0.6141 0.3030 0.032 Uiso 1 1 calc R . .
C213 C -0.1756(7) 0.7427(4) 0.3876(5) 0.0223(15) Uani 1 1 d . . .
H213 H -0.2500 0.7382 0.3394 0.027 Uiso 1 1 calc R . .
C214 C -0.1576(6) 0.8119(4) 0.4443(5) 0.0238(15) Uani 1 1 d . . .
C215 C -0.2448(7) 0.8724(4) 0.4163(5) 0.0257(15) Uani 1 1 d . . .
H215 H -0.3133 0.8642 0.3638 0.031 Uiso 1 1 calc R . .
C216 C -0.2343(7) 0.9416(4) 0.4614(6) 0.0323(17) Uani 1 1 d . . .
H216 H -0.2935 0.9813 0.4398 0.039 Uiso 1 1 calc R . .
C217 C -0.1368(8) 0.9535(4) 0.5389(6) 0.0338(19) Uani 1 1 d . . .
H217 H -0.1283 1.0021 0.5701 0.041 Uiso 1 1 calc R . .
C218 C -0.0512(8) 0.8954(4) 0.5717(5) 0.0283(17) Uani 1 1 d . . .
H218 H 0.0145 0.9046 0.6257 0.034 Uiso 1 1 calc R . .
C219 C -0.0597(6) 0.8221(4) 0.5260(5) 0.0218(14) Uani 1 1 d . . .
C220 C 0.1335(7) 0.5019(4) 0.4711(5) 0.0251(15) Uani 1 1 d . . .
H220 H 0.1190 0.4530 0.4337 0.030 Uiso 1 1 calc R . .
C221 C 0.0991(7) 0.4880(4) 0.5542(5) 0.0278(16) Uani 1 1 d . . .
C222 C 0.0576(7) 0.4162(5) 0.5713(6) 0.043(2) Uani 1 1 d . . .
H222 H 0.0511 0.3743 0.5300 0.051 Uiso 1 1 calc R . .
C223 C 0.0248(8) 0.4033(5) 0.6477(6) 0.042(2) Uani 1 1 d . . .
H223 H -0.0014 0.3531 0.6599 0.051 Uiso 1 1 calc R . .
C224 C 0.0319(8) 0.4661(6) 0.7048(6) 0.050(2) Uani 1 1 d . . .
H224 H 0.0067 0.4588 0.7556 0.059 Uiso 1 1 calc R . .
C225 C 0.0730(7) 0.5377(5) 0.6917(5) 0.0357(18) Uani 1 1 d . . .
H225 H 0.0773 0.5788 0.7335 0.043 Uiso 1 1 calc R . .
C226 C 0.1097(7) 0.5515(5) 0.6162(5) 0.0312(18) Uani 1 1 d . . .
N1S N 0.5398(16) 0.8433(11) 0.120(2) 0.222(13) Uani 1 1 d . . .
C10S C 0.4449(15) 0.8388(7) 0.1153(12) 0.092(5) Uani 1 1 d . . .
C11S C 0.3205(12) 0.8320(6) 0.1107(10) 0.070(3) Uani 1 1 d . . .
H11G H 0.2956 0.7769 0.1015 0.105 Uiso 1 1 calc R . .
H11H H 0.2694 0.8636 0.0601 0.105 Uiso 1 1 calc R . .
H11I H 0.3128 0.8510 0.1674 0.105 Uiso 1 1 calc R . .
N2S N 0.0373(16) 0.6303(8) 0.9056(14) 0.143(7) Uani 1 1 d . . .
C20S C 0.1367(18) 0.6446(7) 0.9154(13) 0.109(7) Uani 1 1 d . . .
C21S C 0.2544(12) 0.6606(7) 0.9145(11) 0.087(5) Uani 1 1 d . . .
H21G H 0.2642 0.6370 0.8606 0.131 Uiso 1 1 calc R . .
H21H H 0.3138 0.6383 0.9688 0.131 Uiso 1 1 calc R . .
H21I H 0.2661 0.7175 0.9136 0.131 Uiso 1 1 calc R . .
O1W O 0.3443(6) 0.7201(3) 0.2858(5) 0.0519(18) Uani 1 1 d . . .
H1WA H 0.4105 0.7239 0.3316 0.100 Uiso 1 1 d . . .
H1WB H 0.3242 0.7587 0.2838 0.100 Uiso 1 1 d . . .
O2W O 0.2438(7) 0.5909(5) 0.1878(6) 0.069(2) Uani 1 1 d . . .
H2WA H 0.2882 0.6093 0.2287 0.100 Uiso 1 1 d . . .
H2WB H 0.2425 0.6189 0.1431 0.100 Uiso 1 1 d . . .
O3W O 0.2123(6) 0.7777(4) 0.7252(5) 0.059(2) Uani 1 1 d . . .
H3WA H 0.1557 0.7799 0.6817 0.100 Uiso 1 1 d . . .
H3WB H 0.2582 0.7381 0.7243 0.100 Uiso 1 1 d . . .
O4W O 0.3104(7) 0.9136(5) 0.8097(6) 0.076(3) Uani 1 1 d . . .
H4WA H 0.2970 0.8747 0.7747 0.100 Uiso 1 1 d . . .
H4WB H 0.2641 0.9364 0.8374 0.100 Uiso 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
_geom_angle_publ_flag
O101 Zn11 O11 96.5(2) . . ?
O101 Zn11 N101 90.8(2) . . ?
O11 Zn11 N101 131.5(2) . . ?
O101 Zn11 O103 100.52(19) . . ?
O11 Zn11 O103 80.69(19) . . ?
N101 Zn11 O103 144.6(2) . . ?
O101 Zn11 N103 170.4(2) . . ?
O11 Zn11 N103 90.1(2) . . ?
N101 Zn11 N103 79.6(2) . . ?
O103 Zn11 N103 87.4(2) . . ?
O101 Zn11 Zn12 107.80(15) . . ?
O11 Zn11 Zn12 39.13(14) . . ?
N101 Zn11 Zn12 159.12(16) . . ?
O103 Zn11 Zn12 42.49(14) . . ?
N103 Zn11 Zn12 81.65(17) . . ?
O11 Zn12 O102 103.8(2) . . ?
O11 Zn12 N102 128.7(2) . . ?
O102 Zn12 N102 91.3(2) . . ?
O11 Zn12 O103 82.1(2) . . ?
O102 Zn12 O103 98.9(2) . . ?
N102 Zn12 O103 144.1(2) . . ?
O11 Zn12 N104 87.7(2) . . ?
O102 Zn12 N104 167.9(2) . . ?
N102 Zn12 N104 78.4(2) . . ?
O103 Zn12 N104 86.20(19) . . ?
O11 Zn12 Zn11 39.99(15) . . ?
O102 Zn12 Zn11 112.14(15) . . ?
N102 Zn12 Zn11 155.22(18) . . ?
O103 Zn12 Zn11 43.10(14) . . ?
N104 Zn12 Zn11 79.07(15) . . ?
O12 Zn21 O203 108.1(2) . . ?
O12 Zn21 O201 98.4(2) . . ?
O203 Zn21 O201 92.4(2) . . ?
O12 Zn21 N201 101.2(2) . . ?
O203 Zn21 N201 149.9(2) . . ?
O201 Zn21 N201 89.8(2) . . ?
O12 Zn21 N203 103.1(2) . . ?
O203 Zn21 N203 86.8(2) . . ?
O201 Zn21 N203 157.7(2) . . ?
N201 Zn21 N203 80.2(2) . . ?
O13 Zn22 N202 108.7(2) . . ?
O13 Zn22 O203 109.0(2) . . ?
N202 Zn22 O203 141.2(2) . . ?
O13 Zn22 O202 96.3(2) . . ?
N202 Zn22 O202 91.4(2) . . ?
O203 Zn22 O202 93.2(2) . . ?
O13 Zn22 N204 97.1(2) . . ?
N202 Zn22 N204 80.7(2) . . ?
O203 Zn22 N204 86.1(2) . . ?
O202 Zn22 N204 166.1(2) . . ?
C10 O11 Zn12 127.4(5) . . ?
C10 O11 Zn11 129.9(5) . . ?
Zn12 O11 Zn11 100.9(2) . . ?
C10 O12 Zn21 128.0(5) . . ?
C10 O13 Zn22 127.3(5) . . ?
C100 O101 Zn11 127.7(5) . . ?
C119 O102 Zn12 125.0(4) . . ?
C126 O103 Zn12 116.8(4) . . ?
C126 O103 Zn11 120.1(4) . . ?
Zn12 O103 Zn11 94.4(2) . . ?
C106 N101 C107 119.4(6) . . ?
C106 N101 Zn11 125.1(5) . . ?
C107 N101 Zn11 115.5(4) . . ?
C113 N102 C112 118.7(6) . . ?
C113 N102 Zn12 122.6(5) . . ?
C112 N102 Zn12 117.5(5) . . ?
C120 N103 C108 112.4(5) . . ?
C120 N103 C109 104.2(5) . . ?
C108 N103 C109 112.9(6) . . ?
C120 N103 Zn11 114.6(4) . . ?
C108 N103 Zn11 103.6(4) . . ?
C109 N103 Zn11 109.5(4) . . ?
C111 N104 C120 112.8(5) . . ?
C111 N104 C110 113.2(5) . . ?
C120 N104 C110 103.5(6) . . ?
C111 N104 Zn12 101.8(4) . . ?
C120 N104 Zn12 114.5(4) . . ?
C110 N104 Zn12 111.3(4) . . ?
C200 O201 Zn21 120.0(5) . . ?
C219 O202 Zn22 124.2(5) . . ?
C226 O203 Zn21 112.3(4) . . ?
C226 O203 Zn22 117.6(5) . . ?
Zn21 O203 Zn22 107.6(2) . . ?
C206 N201 C207 119.9(6) . . ?
C206 N201 Zn21 122.4(5) . . ?
C207 N201 Zn21 115.4(5) . . ?
C213 N202 C212 118.8(7) . . ?
C213 N202 Zn22 125.4(5) . . ?
C212 N202 Zn22 115.4(5) . . ?
C220 N203 C208 111.8(5) . . ?
C220 N203 C209 104.7(5) . . ?
C208 N203 C209 112.9(5) . . ?
C220 N203 Zn21 113.5(4) . . ?
C208 N203 Zn21 101.6(4) . . ?
C209 N203 Zn21 112.6(4) . . ?
C220 N204 C211 112.6(5) . . ?
C220 N204 C210 104.1(5) . . ?
C211 N204 C210 113.2(6) . . ?
C220 N204 Zn22 115.4(4) . . ?
C211 N204 Zn22 102.7(4) . . ?
C210 N204 Zn22 109.0(4) . . ?
O13 C10 O12 128.3(7) . . ?
O13 C10 O11 116.7(7) . . ?
O12 C10 O11 115.0(8) . . ?
O101 C100 C101 120.2(7) . . ?
O101 C100 C105 123.8(6) . . ?
C101 C100 C105 115.9(7) . . ?
C102 C101 C100 122.9(8) . . ?
C102 C101 H101 118.6 . . ?
C100 C101 H101 118.6 . . ?
C103 C102 C101 121.4(7) . . ?
C103 C102 H102 119.3 . . ?
C101 C102 H102 119.3 . . ?
C102 C103 C104 118.7(7) . . ?
C102 C103 H103 120.6 . . ?
C104 C103 H103 120.6 . . ?
C103 C104 C105 120.9(7) . . ?
C103 C104 H104 119.6 . . ?
C105 C104 H104 119.6 . . ?
C104 C105 C106 116.7(7) . . ?
C104 C105 C100 120.1(6) . . ?
C106 C105 C100 123.2(6) . . ?
N101 C106 C105 126.9(7) . . ?
N101 C106 H106 116.6 . . ?
C105 C106 H106 116.6 . . ?
N101 C107 C108 110.2(6) . . ?
N101 C107 H10A 109.6 . . ?
C108 C107 H10A 109.6 . . ?
N101 C107 H10B 109.6 . . ?
C108 C107 H10B 109.6 . . ?
H10A C107 H10B 108.1 . . ?
N103 C108 C107 108.8(5) . . ?
N103 C108 H10C 109.9 . . ?
C107 C108 H10C 109.9 . . ?
N103 C108 H10D 109.9 . . ?
C107 C108 H10D 109.9 . . ?
H10C C108 H10D 108.3 . . ?
N103 C109 C110 104.4(6) . . ?
N103 C109 H10E 110.9 . . ?
C110 C109 H10E 110.9 . . ?
N103 C109 H10F 110.9 . . ?
C110 C109 H10F 110.9 . . ?
H10E C109 H10F 108.9 . . ?
N104 C110 C109 104.6(6) . . ?
N104 C110 H11A 110.8 . . ?
C109 C110 H11A 110.8 . . ?
N104 C110 H11B 110.8 . . ?
C109 C110 H11B 110.8 . . ?
H11A C110 H11B 108.9 . . ?
N104 C111 C112 109.8(5) . . ?
N104 C111 H11C 109.7 . . ?
C112 C111 H11C 109.7 . . ?
N104 C111 H11D 109.7 . . ?
C112 C111 H11D 109.7 . . ?
H11C C111 H11D 108.2 . . ?
N102 C112 C111 108.9(5) . . ?
N102 C112 H11E 109.9 . . ?
C111 C112 H11E 109.9 . . ?
N102 C112 H11F 109.9 . . ?
C111 C112 H11F 109.9 . . ?
H11E C112 H11F 108.3 . . ?
N102 C113 C114 127.3(7) . . ?
N102 C113 H113 116.3 . . ?
C114 C113 H113 116.3 . . ?
C115 C114 C113 117.6(7) . . ?
C115 C114 C119 118.0(7) . . ?
C113 C114 C119 124.4(7) . . ?
C116 C115 C114 122.7(8) . . ?
C116 C115 H115 118.6 . . ?
C114 C115 H115 118.6 . . ?
C115 C116 C117 118.9(8) . . ?
C115 C116 H116 120.5 . . ?
C117 C116 H116 120.5 . . ?
C118 C117 C116 120.5(7) . . ?
C118 C117 H117 119.7 . . ?
C116 C117 H117 119.7 . . ?
C117 C118 C119 122.1(8) . . ?
C117 C118 H118 119.0 . . ?
C119 C118 H118 119.0 . . ?
O102 C119 C118 119.7(7) . . ?
O102 C119 C114 122.7(6) . . ?
C118 C119 C114 117.6(7) . . ?
N103 C120 N104 100.5(5) . . ?
N103 C120 C121 115.6(6) . . ?
N104 C120 C121 112.7(6) . . ?
N103 C120 H120 109.2 . . ?
N104 C120 H120 109.2 . . ?
C121 C120 H120 109.2 . . ?
C122 C121 C126 119.7(6) . . ?
C122 C121 C120 119.1(6) . . ?
C126 C121 C120 121.2(6) . . ?
C123 C122 C121 122.4(7) . . ?
C123 C122 H122 118.8 . . ?
C121 C122 H122 118.8 . . ?
C122 C123 C124 118.2(7) . . ?
C122 C123 H123 120.9 . . ?
C124 C123 H123 120.9 . . ?
C125 C124 C123 121.0(7) . . ?
C125 C124 H124 119.5 . . ?
C123 C124 H124 119.5 . . ?
C124 C125 C126 121.2(7) . . ?
C124 C125 H125 119.4 . . ?
C126 C125 H125 119.4 . . ?
O103 C126 C121 121.6(6) . . ?
O103 C126 C125 120.9(6) . . ?
C121 C126 C125 117.4(6) . . ?
O201 C200 C205 124.9(7) . . ?
O201 C200 C201 118.6(8) . . ?
C205 C200 C201 116.4(8) . . ?
C202 C201 C200 122.2(9) . . ?
C202 C201 H201 118.9 . . ?
C200 C201 H201 118.9 . . ?
C203 C202 C201 120.3(9) . . ?
C203 C202 H202 119.8 . . ?
C201 C202 H202 119.8 . . ?
C202 C203 C204 120.0(9) . . ?
C202 C203 H203 120.0 . . ?
C204 C203 H203 120.0 . . ?
C203 C204 C205 120.7(9) . . ?
C203 C204 H204 119.7 . . ?
C205 C204 H204 119.7 . . ?
C200 C205 C204 120.4(8) . . ?
C200 C205 C206 124.0(7) . . ?
C204 C205 C206 115.6(8) . . ?
N201 C206 C205 125.4(7) . . ?
N201 C206 H206 117.3 . . ?
C205 C206 H206 117.3 . . ?
N201 C207 C208 108.5(6) . . ?
N201 C207 H20A 110.0 . . ?
C208 C207 H20A 110.0 . . ?
N201 C207 H20B 110.0 . . ?
C208 C207 H20B 110.0 . . ?
H20A C207 H20B 108.4 . . ?
N203 C208 C207 109.5(6) . . ?
N203 C208 H20C 109.8 . . ?
C207 C208 H20C 109.8 . . ?
N203 C208 H20D 109.8 . . ?
C207 C208 H20D 109.8 . . ?
H20C C208 H20D 108.2 . . ?
N203 C209 C210 104.7(6) . . ?
N203 C209 H20E 110.8 . . ?
C210 C209 H20E 110.8 . . ?
N203 C209 H20F 110.8 . . ?
C210 C209 H20F 110.8 . . ?
H20E C209 H20F 108.9 . . ?
N204 C210 C209 104.7(6) . . ?
N204 C210 H21A 110.8 . . ?
C209 C210 H21A 110.8 . . ?
N204 C210 H21B 110.8 . . ?
C209 C210 H21B 110.8 . . ?
H21A C210 H21B 108.9 . . ?
N204 C211 C212 110.1(5) . . ?
N204 C211 H21C 109.6 . . ?
C212 C211 H21C 109.6 . . ?
N204 C211 H21D 109.6 . . ?
C212 C211 H21D 109.6 . . ?
H21C C211 H21D 108.1 . . ?
N202 C212 C211 109.6(6) . . ?
N202 C212 H21E 109.8 . . ?
C211 C212 H21E 109.8 . . ?
N202 C212 H21F 109.8 . . ?
C211 C212 H21F 109.8 . . ?
H21E C212 H21F 108.2 . . ?
N202 C213 C214 125.4(7) . . ?
N202 C213 H213 117.3 . . ?
C214 C213 H213 117.3 . . ?
C219 C214 C215 118.5(6) . . ?
C219 C214 C213 124.1(6) . . ?
C215 C214 C213 117.4(7) . . ?
C216 C215 C214 122.7(7) . . ?
C216 C215 H215 118.7 . . ?
C214 C215 H215 118.7 . . ?
C215 C216 C217 119.3(7) . . ?
C215 C216 H216 120.4 . . ?
C217 C216 H216 120.4 . . ?
C216 C217 C218 120.7(7) . . ?
C216 C217 H217 119.6 . . ?
C218 C217 H217 119.6 . . ?
C217 C218 C219 121.4(8) . . ?
C217 C218 H218 119.3 . . ?
C219 C218 H218 119.3 . . ?
O202 C219 C214 123.8(6) . . ?
O202 C219 C218 118.9(7) . . ?
C214 C219 C218 117.3(6) . . ?
N204 C220 N203 101.2(5) . . ?
N204 C220 C221 113.5(6) . . ?
N203 C220 C221 113.3(6) . . ?
N204 C220 H220 109.5 . . ?
N203 C220 H220 109.5 . . ?
C221 C220 H220 109.5 . . ?
C222 C221 C226 119.5(7) . . ?
C222 C221 C220 121.6(7) . . ?
C226 C221 C220 118.8(6) . . ?
C221 C222 C223 121.9(9) . . ?
C221 C222 H222 119.1 . . ?
C223 C222 H222 119.1 . . ?
C224 C223 C222 117.5(7) . . ?
C224 C223 H223 121.3 . . ?
C222 C223 H223 121.3 . . ?
C225 C224 C223 123.1(8) . . ?
C225 C224 H224 118.4 . . ?
C223 C224 H224 118.4 . . ?
C224 C225 C226 120.3(8) . . ?
C224 C225 H225 119.8 . . ?
C226 C225 H225 119.8 . . ?
O203 C226 C225 120.5(7) . . ?
O203 C226 C221 121.8(6) . . ?
C225 C226 C221 117.6(7) . . ?
N1S C10S C11S 179(2) . . ?
C10S C11S H11G 109.5 . . ?
C10S C11S H11H 109.5 . . ?
H11G C11S H11H 109.5 . . ?
C10S C11S H11I 109.5 . . ?
H11G C11S H11I 109.5 . . ?
H11H C11S H11I 109.5 . . ?
N2S C20S C21S 172(2) . . ?
C20S C21S H21G 109.5 . . ?
C20S C21S H21H 109.5 . . ?
H21G C21S H21H 109.5 . . ?
C20S C21S H21I 109.5 . . ?
H21G C21S H21I 109.5 . . ?
H21H C21S H21I 109.5 . . ?
H1WA O1W H1WB 99.5 . . ?
H2WA O2W H2WB 106.6 . . ?
H3WA O3W H3WB 112.3 . . ?
H4WA O4W H4WB 130.4 . . ?
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
Zn11 O101 1.970(4) . ?
Zn11 O11 1.993(5) . ?
Zn11 N101 2.057(6) . ?
Zn11 O103 2.087(5) . ?
Zn11 N103 2.258(5) . ?
Zn11 Zn12 3.0451(13) . ?
Zn12 O11 1.957(5) . ?
Zn12 O102 1.984(5) . ?
Zn12 N102 2.023(6) . ?
Zn12 O103 2.063(5) . ?
Zn12 N104 2.307(6) . ?
Zn21 O12 1.965(5) . ?
Zn21 O203 1.985(5) . ?
Zn21 O201 2.013(5) . ?
Zn21 N201 2.027(6) . ?
Zn21 N203 2.312(6) . ?
Zn22 O13 1.982(5) . ?
Zn22 N202 1.992(7) . ?
Zn22 O203 1.995(5) . ?
Zn22 O202 1.998(5) . ?
Zn22 N204 2.298(5) . ?
O11 C10 1.321(9) . ?
O12 C10 1.259(10) . ?
O13 C10 1.246(10) . ?
O101 C100 1.298(9) . ?
O102 C119 1.314(9) . ?
O103 C126 1.327(8) . ?
N101 C106 1.270(9) . ?
N101 C107 1.469(8) . ?
N102 C113 1.295(9) . ?
N102 C112 1.462(9) . ?
N103 C120 1.476(9) . ?
N103 C108 1.486(9) . ?
N103 C109 1.497(9) . ?
N104 C111 1.469(8) . ?
N104 C120 1.489(9) . ?
N104 C110 1.496(9) . ?
O201 C200 1.310(9) . ?
O202 C219 1.306(8) . ?
O203 C226 1.335(9) . ?
N201 C206 1.263(9) . ?
N201 C207 1.472(9) . ?
N202 C213 1.285(9) . ?
N202 C212 1.485(9) . ?
N203 C220 1.480(9) . ?
N203 C208 1.484(9) . ?
N203 C209 1.491(9) . ?
N204 C220 1.470(9) . ?
N204 C211 1.474(9) . ?
N204 C210 1.481(9) . ?
C100 C101 1.394(10) . ?
C100 C105 1.453(11) . ?
C101 C102 1.384(11) . ?
C101 H101 0.9500 . ?
C102 C103 1.375(11) . ?
C102 H102 0.9500 . ?
C103 C104 1.399(10) . ?
C103 H103 0.9500 . ?
C104 C105 1.411(10) . ?
C104 H104 0.9500 . ?
C105 C106 1.440(10) . ?
C106 H106 0.9500 . ?
C107 C108 1.531(10) . ?
C107 H10A 0.9900 . ?
C107 H10B 0.9900 . ?
C108 H10C 0.9900 . ?
C108 H10D 0.9900 . ?
C109 C110 1.532(10) . ?
C109 H10E 0.9900 . ?
C109 H10F 0.9900 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.505(10) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C113 C114 1.419(10) . ?
C113 H113 0.9500 . ?
C114 C115 1.416(11) . ?
C114 C119 1.449(10) . ?
C115 C116 1.372(11) . ?
C115 H115 0.9500 . ?
C116 C117 1.403(12) . ?
C116 H116 0.9500 . ?
C117 C118 1.380(11) . ?
C117 H117 0.9500 . ?
C118 C119 1.408(10) . ?
C118 H118 0.9500 . ?
C120 C121 1.506(9) . ?
C120 H120 1.0000 . ?
C121 C122 1.391(10) . ?
C121 C126 1.397(10) . ?
C122 C123 1.380(10) . ?
C122 H122 0.9500 . ?
C123 C124 1.390(11) . ?
C123 H123 0.9500 . ?
C124 C125 1.364(11) . ?
C124 H124 0.9500 . ?
C125 C126 1.431(10) . ?
C125 H125 0.9500 . ?
C200 C205 1.410(11) . ?
C200 C201 1.426(11) . ?
C201 C202 1.385(14) . ?
C201 H201 0.9500 . ?
C202 C203 1.377(15) . ?
C202 H202 0.9500 . ?
C203 C204 1.379(13) . ?
C203 H203 0.9500 . ?
C204 C205 1.425(11) . ?
C204 H204 0.9500 . ?
C205 C206 1.449(11) . ?
C206 H206 0.9500 . ?
C207 C208 1.525(11) . ?
C207 H20A 0.9900 . ?
C207 H20B 0.9900 . ?
C208 H20C 0.9900 . ?
C208 H20D 0.9900 . ?
C209 C210 1.525(10) . ?
C209 H20E 0.9900 . ?
C209 H20F 0.9900 . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C211 C212 1.508(10) . ?
C211 H21C 0.9900 . ?
C211 H21D 0.9900 . ?
C212 H21E 0.9900 . ?
C212 H21F 0.9900 . ?
C213 C214 1.449(10) . ?
C213 H213 0.9500 . ?
C214 C219 1.419(10) . ?
C214 C215 1.419(10) . ?
C215 C216 1.361(11) . ?
C215 H215 0.9500 . ?
C216 C217 1.379(12) . ?
C216 H216 0.9500 . ?
C217 C218 1.384(11) . ?
C217 H217 0.9500 . ?
C218 C219 1.427(9) . ?
C218 H218 0.9500 . ?
C220 C221 1.512(10) . ?
C220 H220 1.0000 . ?
C221 C222 1.378(10) . ?
C221 C226 1.432(11) . ?
C222 C223 1.397(12) . ?
C222 H222 0.9500 . ?
C223 C224 1.382(13) . ?
C223 H223 0.9500 . ?
C224 C225 1.354(12) . ?
C224 H224 0.9500 . ?
C225 C226 1.414(10) . ?
C225 H225 0.9500 . ?
N1S C10S 1.102(19) . ?
C10S C11S 1.452(18) . ?
C11S H11G 0.9800 . ?
C11S H11H 0.9800 . ?
C11S H11I 0.9800 . ?
N2S C20S 1.16(2) . ?
C20S C21S 1.42(2) . ?
C21S H21G 0.9800 . ?
C21S H21H 0.9800 . ?
C21S H21I 0.9800 . ?
O1W H1WA 0.8678 . ?
O1W H1WB 0.6967 . ?
O2W H2WA 0.7474 . ?
O2W H2WB 0.8452 . ?
O3W H3WA 0.7791 . ?
O3W H3WB 0.8692 . ?
O4W H4WA 0.8409 . ?
O4W H4WB 0.8955 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O101 0.87 1.90 2.750(8) 166.9 .
O1W H1WB O102 0.70 2.17 2.803(7) 151.2 .
O2W H2WA O1W 0.75 2.10 2.719(9) 140.7 .
O3W H3WB O201 0.87 2.02 2.878(8) 171.1 .
O3W H3WA O202 0.78 2.02 2.793(9) 169.8 .
O4W H4WA O3W 0.84 1.95 2.725(9) 152.2 .
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
O101 Zn11 Zn12 O11 78.0(3) . . . . ?
N101 Zn11 Zn12 O11 -74.0(5) . . . . ?
O103 Zn11 Zn12 O11 164.2(3) . . . . ?
N103 Zn11 Zn12 O11 -100.5(3) . . . . ?
O101 Zn11 Zn12 O102 -7.2(2) . . . . ?
O11 Zn11 Zn12 O102 -85.2(3) . . . . ?
N101 Zn11 Zn12 O102 -159.3(4) . . . . ?
O103 Zn11 Zn12 O102 79.0(2) . . . . ?
N103 Zn11 Zn12 O102 174.3(2) . . . . ?
O101 Zn11 Zn12 N102 153.0(4) . . . . ?
O11 Zn11 Zn12 N102 74.9(4) . . . . ?
N101 Zn11 Zn12 N102 0.9(6) . . . . ?
O103 Zn11 Zn12 N102 -120.9(4) . . . . ?
N103 Zn11 Zn12 N102 -25.6(4) . . . . ?
O101 Zn11 Zn12 O103 -86.2(2) . . . . ?
O11 Zn11 Zn12 O103 -164.2(3) . . . . ?
N101 Zn11 Zn12 O103 121.7(5) . . . . ?
N103 Zn11 Zn12 O103 95.3(2) . . . . ?
O101 Zn11 Zn12 N104 177.6(2) . . . . ?
O11 Zn11 Zn12 N104 99.6(3) . . . . ?
N101 Zn11 Zn12 N104 25.5(4) . . . . ?
O103 Zn11 Zn12 N104 -96.2(2) . . . . ?
N103 Zn11 Zn12 N104 -0.9(2) . . . . ?
O102 Zn12 O11 C10 -57.8(6) . . . . ?
N102 Zn12 O11 C10 45.3(7) . . . . ?
O103 Zn12 O11 C10 -155.1(6) . . . . ?
N104 Zn12 O11 C10 118.4(6) . . . . ?
Zn11 Zn12 O11 C10 -165.9(7) . . . . ?
O102 Zn12 O11 Zn11 108.1(2) . . . . ?
N102 Zn12 O11 Zn11 -148.8(2) . . . . ?
O103 Zn12 O11 Zn11 10.8(2) . . . . ?
N104 Zn12 O11 Zn11 -75.7(2) . . . . ?
O101 Zn11 O11 C10 55.0(6) . . . . ?
N101 Zn11 O11 C10 -41.9(7) . . . . ?
O103 Zn11 O11 C10 154.7(6) . . . . ?
N103 Zn11 O11 C10 -118.0(6) . . . . ?
Zn12 Zn11 O11 C10 165.4(7) . . . . ?
O101 Zn11 O11 Zn12 -110.4(2) . . . . ?
N101 Zn11 O11 Zn12 152.8(2) . . . . ?
O103 Zn11 O11 Zn12 -10.7(2) . . . . ?
N103 Zn11 O11 Zn12 76.6(2) . . . . ?
O203 Zn21 O12 C10 -22.1(7) . . . . ?
O201 Zn21 O12 C10 -117.4(7) . . . . ?
N201 Zn21 O12 C10 151.1(7) . . . . ?
N203 Zn21 O12 C10 68.8(7) . . . . ?
N202 Zn22 O13 C10 177.8(6) . . . . ?
O203 Zn22 O13 C10 -11.4(6) . . . . ?
O202 Zn22 O13 C10 84.2(6) . . . . ?
N204 Zn22 O13 C10 -99.7(6) . . . . ?
O11 Zn11 O101 C100 -115.3(6) . . . . ?
N101 Zn11 O101 C100 16.7(6) . . . . ?
O103 Zn11 O101 C100 163.0(5) . . . . ?
N103 Zn11 O101 C100 17.5(16) . . . . ?
Zn12 Zn11 O101 C100 -153.7(5) . . . . ?
O11 Zn12 O102 C119 102.3(5) . . . . ?
N102 Zn12 O102 C119 -28.3(5) . . . . ?
O103 Zn12 O102 C119 -173.7(5) . . . . ?
N104 Zn12 O102 C119 -59.6(12) . . . . ?
Zn11 Zn12 O102 C119 143.6(5) . . . . ?
O11 Zn12 O103 C126 -137.2(5) . . . . ?
O102 Zn12 O103 C126 119.9(5) . . . . ?
N102 Zn12 O103 C126 15.2(7) . . . . ?
N104 Zn12 O103 C126 -49.0(5) . . . . ?
Zn11 Zn12 O103 C126 -127.0(5) . . . . ?
O11 Zn12 O103 Zn11 -10.16(19) . . . . ?
O102 Zn12 O103 Zn11 -113.04(19) . . . . ?
N102 Zn12 O103 Zn11 142.2(3) . . . . ?
N104 Zn12 O103 Zn11 78.0(2) . . . . ?
O101 Zn11 O103 C126 -130.6(5) . . . . ?
O11 Zn11 O103 C126 134.5(5) . . . . ?
N101 Zn11 O103 C126 -23.9(6) . . . . ?
N103 Zn11 O103 C126 44.0(5) . . . . ?
Zn12 Zn11 O103 C126 124.5(5) . . . . ?
O101 Zn11 O103 Zn12 104.92(19) . . . . ?
O11 Zn11 O103 Zn12 10.02(19) . . . . ?
N101 Zn11 O103 Zn12 -148.4(3) . . . . ?
N103 Zn11 O103 Zn12 -80.5(2) . . . . ?
O101 Zn11 N101 C106 -6.1(6) . . . . ?
O11 Zn11 N101 C106 93.3(6) . . . . ?
O103 Zn11 N101 C106 -115.7(6) . . . . ?
N103 Zn11 N101 C106 174.1(6) . . . . ?
Zn12 Zn11 N101 C106 147.5(5) . . . . ?
O101 Zn11 N101 C107 176.2(5) . . . . ?
O11 Zn11 N101 C107 -84.4(5) . . . . ?
O103 Zn11 N101 C107 66.6(6) . . . . ?
N103 Zn11 N101 C107 -3.6(5) . . . . ?
Zn12 Zn11 N101 C107 -30.2(7) . . . . ?
O11 Zn12 N102 C113 -86.9(6) . . . . ?
O102 Zn12 N102 C113 22.0(5) . . . . ?
O103 Zn12 N102 C113 129.2(5) . . . . ?
N104 Zn12 N102 C113 -164.4(6) . . . . ?
Zn11 Zn12 N102 C113 -139.6(4) . . . . ?
O11 Zn12 N102 C112 80.6(5) . . . . ?
O102 Zn12 N102 C112 -170.5(5) . . . . ?
O103 Zn12 N102 C112 -63.3(6) . . . . ?
N104 Zn12 N102 C112 3.1(4) . . . . ?
Zn11 Zn12 N102 C112 27.9(7) . . . . ?
O101 Zn11 N103 C120 150.7(11) . . . . ?
O11 Zn11 N103 C120 -76.2(5) . . . . ?
N101 Zn11 N103 C120 151.5(5) . . . . ?
O103 Zn11 N103 C120 4.5(5) . . . . ?
Zn12 Zn11 N103 C120 -37.8(4) . . . . ?
O101 Zn11 N103 C108 27.9(14) . . . . ?
O11 Zn11 N103 C108 161.0(4) . . . . ?
N101 Zn11 N103 C108 28.7(4) . . . . ?
O103 Zn11 N103 C108 -118.3(4) . . . . ?
Zn12 Zn11 N103 C108 -160.6(4) . . . . ?
O101 Zn11 N103 C109 -92.8(13) . . . . ?
O11 Zn11 N103 C109 40.4(5) . . . . ?
N101 Zn11 N103 C109 -92.0(5) . . . . ?
O103 Zn11 N103 C109 121.0(5) . . . . ?
Zn12 Zn11 N103 C109 78.7(4) . . . . ?
O11 Zn12 N104 C111 -159.0(4) . . . . ?
O102 Zn12 N104 C111 3.5(12) . . . . ?
N102 Zn12 N104 C111 -28.6(4) . . . . ?
O103 Zn12 N104 C111 118.8(4) . . . . ?
Zn11 Zn12 N104 C111 161.7(4) . . . . ?
O11 Zn12 N104 C120 79.0(5) . . . . ?
O102 Zn12 N104 C120 -118.5(10) . . . . ?
N102 Zn12 N104 C120 -150.6(5) . . . . ?
O103 Zn12 N104 C120 -3.2(4) . . . . ?
Zn11 Zn12 N104 C120 39.7(4) . . . . ?
O11 Zn12 N104 C110 -38.0(4) . . . . ?
O102 Zn12 N104 C110 124.4(10) . . . . ?
N102 Zn12 N104 C110 92.3(5) . . . . ?
O103 Zn12 N104 C110 -120.3(4) . . . . ?
Zn11 Zn12 N104 C110 -77.4(4) . . . . ?
O12 Zn21 O201 C200 -63.2(5) . . . . ?
O203 Zn21 O201 C200 -171.9(5) . . . . ?
N201 Zn21 O201 C200 38.1(5) . . . . ?
N203 Zn21 O201 C200 100.7(7) . . . . ?
O13 Zn22 O202 C219 83.2(6) . . . . ?
N202 Zn22 O202 C219 -25.8(6) . . . . ?
O203 Zn22 O202 C219 -167.3(5) . . . . ?
N204 Zn22 O202 C219 -80.7(11) . . . . ?
O12 Zn21 O203 C226 161.0(5) . . . . ?
O201 Zn21 O203 C226 -99.3(5) . . . . ?
N201 Zn21 O203 C226 -5.7(7) . . . . ?
N203 Zn21 O203 C226 58.3(5) . . . . ?
O12 Zn21 O203 Zn22 30.1(3) . . . . ?
O201 Zn21 O203 Zn22 129.7(2) . . . . ?
N201 Zn21 O203 Zn22 -136.6(4) . . . . ?
N203 Zn21 O203 Zn22 -72.6(2) . . . . ?
O13 Zn22 O203 C226 -146.8(5) . . . . ?
N202 Zn22 O203 C226 19.2(7) . . . . ?
O202 Zn22 O203 C226 115.4(5) . . . . ?
N204 Zn22 O203 C226 -50.7(5) . . . . ?
O13 Zn22 O203 Zn21 -18.9(3) . . . . ?
N202 Zn22 O203 Zn21 147.1(3) . . . . ?
O202 Zn22 O203 Zn21 -116.6(2) . . . . ?
N204 Zn22 O203 Zn21 77.2(2) . . . . ?
O12 Zn21 N201 C206 66.0(6) . . . . ?
O203 Zn21 N201 C206 -126.9(6) . . . . ?
O201 Zn21 N201 C206 -32.5(6) . . . . ?
N203 Zn21 N201 C206 167.5(6) . . . . ?
O12 Zn21 N201 C207 -97.1(5) . . . . ?
O203 Zn21 N201 C207 70.0(7) . . . . ?
O201 Zn21 N201 C207 164.4(5) . . . . ?
N203 Zn21 N201 C207 4.4(4) . . . . ?
O13 Zn22 N202 C213 -84.0(6) . . . . ?
O203 Zn22 N202 C213 109.9(5) . . . . ?
O202 Zn22 N202 C213 13.1(6) . . . . ?
N204 Zn22 N202 C213 -178.4(6) . . . . ?
O13 Zn22 N202 C212 89.8(5) . . . . ?
O203 Zn22 N202 C212 -76.2(6) . . . . ?
O202 Zn22 N202 C212 -173.1(5) . . . . ?
N204 Zn22 N202 C212 -4.6(5) . . . . ?
O12 Zn21 N203 C220 -116.6(4) . . . . ?
O203 Zn21 N203 C220 -8.8(4) . . . . ?
O201 Zn21 N203 C220 79.7(7) . . . . ?
N201 Zn21 N203 C220 144.1(5) . . . . ?
O12 Zn21 N203 C208 123.1(4) . . . . ?
O203 Zn21 N203 C208 -129.0(4) . . . . ?
O201 Zn21 N203 C208 -40.5(8) . . . . ?
N201 Zn21 N203 C208 23.8(4) . . . . ?
O12 Zn21 N203 C209 2.1(5) . . . . ?
O203 Zn21 N203 C209 110.0(5) . . . . ?
O201 Zn21 N203 C209 -161.5(5) . . . . ?
N201 Zn21 N203 C209 -97.2(5) . . . . ?
O13 Zn22 N204 C220 107.3(5) . . . . ?
N202 Zn22 N204 C220 -144.8(5) . . . . ?
O203 Zn22 N204 C220 -1.4(5) . . . . ?
O202 Zn22 N204 C220 -88.9(10) . . . . ?
O13 Zn22 N204 C211 -129.7(4) . . . . ?
N202 Zn22 N204 C211 -21.8(4) . . . . ?
O203 Zn22 N204 C211 121.6(4) . . . . ?
O202 Zn22 N204 C211 34.1(11) . . . . ?
O13 Zn22 N204 C210 -9.4(5) . . . . ?
N202 Zn22 N204 C210 98.5(5) . . . . ?
O203 Zn22 N204 C210 -118.1(5) . . . . ?
O202 Zn22 N204 C210 154.4(8) . . . . ?
Zn22 O13 C10 O12 30.7(12) . . . . ?
Zn22 O13 C10 O11 -153.0(5) . . . . ?
Zn21 O12 C10 O13 -11.5(12) . . . . ?
Zn21 O12 C10 O11 172.1(5) . . . . ?
Zn12 O11 C10 O13 2.0(10) . . . . ?
Zn11 O11 C10 O13 -159.8(5) . . . . ?
Zn12 O11 C10 O12 178.9(5) . . . . ?
Zn11 O11 C10 O12 17.0(10) . . . . ?
Zn11 O101 C100 C101 162.5(5) . . . . ?
Zn11 O101 C100 C105 -18.5(10) . . . . ?
O101 C100 C101 C102 177.5(7) . . . . ?
C105 C100 C101 C102 -1.5(11) . . . . ?
C100 C101 C102 C103 -1.2(12) . . . . ?
C101 C102 C103 C104 2.6(11) . . . . ?
C102 C103 C104 C105 -1.3(11) . . . . ?
C103 C104 C105 C106 177.2(6) . . . . ?
C103 C104 C105 C100 -1.5(10) . . . . ?
O101 C100 C105 C104 -176.2(6) . . . . ?
C101 C100 C105 C104 2.8(10) . . . . ?
O101 C100 C105 C106 5.1(11) . . . . ?
C101 C100 C105 C106 -175.8(6) . . . . ?
C107 N101 C106 C105 174.6(7) . . . . ?
Zn11 N101 C106 C105 -3.0(11) . . . . ?
C104 C105 C106 N101 -172.5(7) . . . . ?
C100 C105 C106 N101 6.2(12) . . . . ?
C106 N101 C107 C108 159.9(6) . . . . ?
Zn11 N101 C107 C108 -22.2(7) . . . . ?
C120 N103 C108 C107 -172.4(5) . . . . ?
C109 N103 C108 C107 70.1(7) . . . . ?
Zn11 N103 C108 C107 -48.2(6) . . . . ?
N101 C107 C108 N103 48.6(7) . . . . ?
C120 N103 C109 C110 27.7(6) . . . . ?
C108 N103 C109 C110 150.0(5) . . . . ?
Zn11 N103 C109 C110 -95.2(5) . . . . ?
C111 N104 C110 C109 -151.1(6) . . . . ?
C120 N104 C110 C109 -28.6(6) . . . . ?
Zn12 N104 C110 C109 94.9(5) . . . . ?
N103 C109 C110 N104 0.8(7) . . . . ?
C120 N104 C111 C112 172.8(5) . . . . ?
C110 N104 C111 C112 -70.1(7) . . . . ?
Zn12 N104 C111 C112 49.6(6) . . . . ?
C113 N102 C112 C111 -168.8(6) . . . . ?
Zn12 N102 C112 C111 23.3(7) . . . . ?
N104 C111 C112 N102 -50.7(7) . . . . ?
C112 N102 C113 C114 -178.5(6) . . . . ?
Zn12 N102 C113 C114 -11.1(9) . . . . ?
N102 C113 C114 C115 177.4(6) . . . . ?
N102 C113 C114 C119 -4.0(11) . . . . ?
C113 C114 C115 C116 -179.3(7) . . . . ?
C119 C114 C115 C116 2.0(10) . . . . ?
C114 C115 C116 C117 -1.0(11) . . . . ?
C115 C116 C117 C118 -0.1(11) . . . . ?
C116 C117 C118 C119 0.0(11) . . . . ?
Zn12 O102 C119 C118 -158.7(5) . . . . ?
Zn12 O102 C119 C114 22.7(9) . . . . ?
C117 C118 C119 O102 -177.6(6) . . . . ?
C117 C118 C119 C114 1.0(10) . . . . ?
C115 C114 C119 O102 176.6(6) . . . . ?
C113 C114 C119 O102 -2.0(10) . . . . ?
C115 C114 C119 C118 -2.0(9) . . . . ?
C113 C114 C119 C118 179.4(6) . . . . ?
C108 N103 C120 N104 -168.0(5) . . . . ?
C109 N103 C120 N104 -45.5(6) . . . . ?
Zn11 N103 C120 N104 74.1(5) . . . . ?
C108 N103 C120 C121 70.4(7) . . . . ?
C109 N103 C120 C121 -167.1(6) . . . . ?
Zn11 N103 C120 C121 -47.5(7) . . . . ?
C111 N104 C120 N103 168.6(5) . . . . ?
C110 N104 C120 N103 45.8(6) . . . . ?
Zn12 N104 C120 N103 -75.6(5) . . . . ?
C111 N104 C120 C121 -67.9(7) . . . . ?
C110 N104 C120 C121 169.4(5) . . . . ?
Zn12 N104 C120 C121 48.0(6) . . . . ?
N103 C120 C121 C122 -124.3(7) . . . . ?
N104 C120 C121 C122 120.9(7) . . . . ?
N103 C120 C121 C126 57.4(9) . . . . ?
N104 C120 C121 C126 -57.4(9) . . . . ?
C126 C121 C122 C123 0.4(12) . . . . ?
C120 C121 C122 C123 -177.9(7) . . . . ?
C121 C122 C123 C124 0.9(13) . . . . ?
C122 C123 C124 C125 -2.1(12) . . . . ?
C123 C124 C125 C126 2.1(12) . . . . ?
Zn12 O103 C126 C121 60.9(8) . . . . ?
Zn11 O103 C126 C121 -52.2(8) . . . . ?
Zn12 O103 C126 C125 -119.1(6) . . . . ?
Zn11 O103 C126 C125 127.8(6) . . . . ?
C122 C121 C126 O103 179.6(7) . . . . ?
C120 C121 C126 O103 -2.2(11) . . . . ?
C122 C121 C126 C125 -0.4(11) . . . . ?
C120 C121 C126 C125 177.8(6) . . . . ?
C124 C125 C126 O103 179.2(7) . . . . ?
C124 C125 C126 C121 -0.8(11) . . . . ?
Zn21 O201 C200 C205 -29.6(9) . . . . ?
Zn21 O201 C200 C201 152.0(6) . . . . ?
O201 C200 C201 C202 179.0(7) . . . . ?
C205 C200 C201 C202 0.5(12) . . . . ?
C200 C201 C202 C203 0.1(13) . . . . ?
C201 C202 C203 C204 -0.6(13) . . . . ?
C202 C203 C204 C205 0.4(12) . . . . ?
O201 C200 C205 C204 -179.1(7) . . . . ?
C201 C200 C205 C204 -0.7(10) . . . . ?
O201 C200 C205 C206 1.3(11) . . . . ?
C201 C200 C205 C206 179.7(7) . . . . ?
C203 C204 C205 C200 0.3(11) . . . . ?
C203 C204 C205 C206 179.9(7) . . . . ?
C207 N201 C206 C205 179.2(6) . . . . ?
Zn21 N201 C206 C205 16.8(10) . . . . ?
C200 C205 C206 N201 6.1(11) . . . . ?
C204 C205 C206 N201 -173.5(7) . . . . ?
C206 N201 C207 C208 164.5(6) . . . . ?
Zn21 N201 C207 C208 -31.9(7) . . . . ?
C220 N203 C208 C207 -168.9(6) . . . . ?
C209 N203 C208 C207 73.3(7) . . . . ?
Zn21 N203 C208 C207 -47.5(6) . . . . ?
N201 C207 C208 N203 55.1(8) . . . . ?
C220 N203 C209 C210 23.2(6) . . . . ?
C208 N203 C209 C210 145.2(6) . . . . ?
Zn21 N203 C209 C210 -100.5(5) . . . . ?
C220 N204 C210 C209 -30.3(7) . . . . ?
C211 N204 C210 C209 -152.9(5) . . . . ?
Zn22 N204 C210 C209 93.4(5) . . . . ?
N203 C209 C210 N204 4.2(7) . . . . ?
C220 N204 C211 C212 168.9(6) . . . . ?
C210 N204 C211 C212 -73.4(7) . . . . ?
Zn22 N204 C211 C212 44.0(6) . . . . ?
C213 N202 C212 C211 -155.2(6) . . . . ?
Zn22 N202 C212 C211 30.5(7) . . . . ?
N204 C211 C212 N202 -51.4(8) . . . . ?
C212 N202 C213 C214 -173.0(6) . . . . ?
Zn22 N202 C213 C214 0.6(9) . . . . ?
N202 C213 C214 C219 -9.4(11) . . . . ?
N202 C213 C214 C215 171.5(6) . . . . ?
C219 C214 C215 C216 4.3(10) . . . . ?
C213 C214 C215 C216 -176.6(6) . . . . ?
C214 C215 C216 C217 -1.6(11) . . . . ?
C215 C216 C217 C218 -1.1(11) . . . . ?
C216 C217 C218 C219 1.0(11) . . . . ?
Zn22 O202 C219 C214 25.5(9) . . . . ?
Zn22 O202 C219 C218 -156.3(5) . . . . ?
C215 C214 C219 O202 174.1(6) . . . . ?
C213 C214 C219 O202 -5.0(11) . . . . ?
C215 C214 C219 C218 -4.2(10) . . . . ?
C213 C214 C219 C218 176.8(6) . . . . ?
C217 C218 C219 O202 -176.7(7) . . . . ?
C217 C218 C219 C214 1.7(10) . . . . ?
C211 N204 C220 N203 167.7(5) . . . . ?
C210 N204 C220 N203 44.7(6) . . . . ?
Zn22 N204 C220 N203 -74.7(5) . . . . ?
C211 N204 C220 C221 -70.6(7) . . . . ?
C210 N204 C220 C221 166.4(6) . . . . ?
Zn22 N204 C220 C221 47.0(7) . . . . ?
C208 N203 C220 N204 -164.6(5) . . . . ?
C209 N203 C220 N204 -41.9(6) . . . . ?
Zn21 N203 C220 N204 81.2(5) . . . . ?
C208 N203 C220 C221 73.6(7) . . . . ?
C209 N203 C220 C221 -163.8(6) . . . . ?
Zn21 N203 C220 C221 -40.6(6) . . . . ?
N204 C220 C221 C222 124.2(8) . . . . ?
N203 C220 C221 C222 -121.1(8) . . . . ?
N204 C220 C221 C226 -55.6(9) . . . . ?
N203 C220 C221 C226 59.1(9) . . . . ?
C226 C221 C222 C223 0.3(12) . . . . ?
C220 C221 C222 C223 -179.5(7) . . . . ?
C221 C222 C223 C224 2.0(13) . . . . ?
C222 C223 C224 C225 -2.6(14) . . . . ?
C223 C224 C225 C226 1.0(14) . . . . ?
Zn21 O203 C226 C225 116.2(7) . . . . ?
Zn22 O203 C226 C225 -118.1(7) . . . . ?
Zn21 O203 C226 C221 -63.7(8) . . . . ?
Zn22 O203 C226 C221 61.9(8) . . . . ?
C224 C225 C226 O203 -178.6(7) . . . . ?
C224 C225 C226 C221 1.3(12) . . . . ?
C222 C221 C226 O203 178.0(7) . . . . ?
C220 C221 C226 O203 -2.2(11) . . . . ?
C222 C221 C226 C225 -1.9(11) . . . . ?
C220 C221 C226 C225 177.9(7) . . . . ?
