#------------------------------------------------------------------------------
#$Date: 2016-06-18 12:02:34 +0300 (Sat, 18 Jun 2016) $
#$Revision: 183741 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/55/7055520.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_7055520
loop_
_publ_author_name
'Tanaka, Koichi'
'Hotta, Naoki'
'Nagase, Shohei'
'Yoza, Kenji'
_publ_section_title
;
 Efficient HPLC enantiomer separation using a pillared homochiral
 metal--organic framework as a novel chiral stationary phase
;
_journal_issue                   6
_journal_name_full               'New J. Chem.'
_journal_page_first              4891
_journal_paper_doi               10.1039/C6NJ00090H
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C72 H53 N5 O13 Zn2'
_chemical_formula_weight         1326.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-12-28 deposited with the CCDC.
2016-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.217(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.9801(10)
_cell_length_b                   13.6765(6)
_cell_length_c                   25.5651(11)
_cell_measurement_reflns_used    8074
_cell_measurement_temperature    93
_cell_measurement_theta_max      67.058
_cell_measurement_theta_min      3.538
_cell_volume                     7511.1(6)
_computing_cell_refinement       'APEX2 (Bruker AXS)'
_computing_data_collection
'Bruker Instrument Service (Bruker AXS Inc., 2014)'
_computing_data_reduction        'SAINT (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'XSHELL V6.3.1 (Bruker AXS Inc., 2004)'
_computing_publication_material  'Generate Report (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'multilayered conforcal mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            26112
_diffrn_reflns_point_group_measured_fraction_full 0.906
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.023
_diffrn_reflns_theta_min         3.538
_diffrn_source                   'rotating anode'
_diffrn_source_type              'Bruker Turbo X-ray Source'
_exptl_absorpt_coefficient_mu    1.273
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_description       plate
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
;
 Flack x determined using 4569 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.036(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         12129
_refine_ls_number_restraints     1950
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0453P)²+4.7534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0902
_reflns_Friedel_coverage         0.738
_reflns_Friedel_fraction_full    0.807
_reflns_Friedel_fraction_max     0.804
_reflns_number_gt                11470
_reflns_number_total             12129
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6nj00090h2.cif
_cod_data_source_block           c2_a
_cod_depositor_comments
'Adding full bibliography for 7055519--7055520.cif.'
_cod_database_code               7055520
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.822
_shelx_estimated_absorpt_t_max   0.928
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.96159(15) 1.0100(3) 0.90566(12) 0.0160(6) Uani 1 1 d . U . . .
C2A C 0.91836(16) 1.0226(3) 0.85102(12) 0.0179(7) Uani 1 1 d . U . . .
C3A C 0.85638(17) 1.0117(3) 0.84933(13) 0.0240(7) Uani 1 1 d . U . . .
H3AA H 0.8432 0.9951 0.8813 0.029 Uiso 1 1 calc R U . . .
C4A C 0.81101(18) 1.0243(3) 0.80173(15) 0.0314(9) Uani 1 1 d . U . . .
H4AA H 0.7683 1.0130 0.8014 0.038 Uiso 1 1 calc R U . . .
C5A C 0.82922(17) 1.0528(3) 0.75615(15) 0.0272(8) Uani 1 1 d . U . . .
H5AA H 0.7986 1.0630 0.7243 0.033 Uiso 1 1 calc R U . . .
C6A C 0.89280(16) 1.0675(3) 0.75553(13) 0.0216(7) Uani 1 1 d . U . . .
C7A C 0.93895(16) 1.0480(3) 0.80345(13) 0.0182(7) Uani 1 1 d . U . . .
C8A C 1.00251(16) 1.0571(3) 0.79957(13) 0.0232(8) Uani 1 1 d . U . . .
H8AA H 1.0343 1.0456 0.8304 0.028 Uiso 1 1 calc R U . . .
C9A C 1.01870(17) 1.0819(3) 0.75265(14) 0.0278(8) Uani 1 1 d . U . . .
H9AA H 1.0615 1.0844 0.7510 0.033 Uiso 1 1 calc R U . . .
C10A C 0.97289(17) 1.1041(3) 0.70633(13) 0.0261(8) Uani 1 1 d . U . . .
C11A C 0.91071(16) 1.0989(3) 0.70731(13) 0.0228(7) Uani 1 1 d . U . . .
C12A C 0.86328(15) 1.1301(3) 0.65903(13) 0.0218(7) Uani 1 1 d . U . . .
C13A C 0.85424(16) 1.2283(3) 0.64865(13) 0.0228(7) Uani 1 1 d . U . . .
C14A C 0.81164(17) 1.2608(3) 0.60142(14) 0.0244(7) Uani 1 1 d . U . . .
H14A H 0.8056 1.3288 0.5948 0.029 Uiso 1 1 calc R U . . .
C15A C 0.77957(16) 1.1947(3) 0.56574(13) 0.0219(7) Uani 1 1 d . U . . .
H15A H 0.7523 1.2176 0.5342 0.026 Uiso 1 1 calc R U . . .
C16A C 0.78624(16) 1.0923(3) 0.57494(14) 0.0222(7) Uani 1 1 d . U . . .
C17A C 0.82901(17) 1.0603(3) 0.62217(14) 0.0225(8) Uani 1 1 d . U . . .
C18A C 0.83794(19) 0.9585(3) 0.63093(15) 0.0307(9) Uani 1 1 d . U . . .
H18A H 0.8656 0.9362 0.6624 0.037 Uiso 1 1 calc R U . . .
C19A C 0.8075(2) 0.8920(4) 0.59500(16) 0.0350(9) Uani 1 1 d . U . . .
H19A H 0.8146 0.8242 0.6017 0.042 Uiso 1 1 calc R U . . .
C20A C 0.76547(19) 0.9223(4) 0.54782(16) 0.0303(9) Uani 1 1 d . U . . .
H20A H 0.7444 0.8753 0.5231 0.036 Uiso 1 1 calc R U . . .
C21A C 0.75551(17) 1.0215(3) 0.53813(14) 0.0256(8) Uani 1 1 d . U . . .
C22A C 0.70753(18) 1.0497(3) 0.48825(15) 0.0284(8) Uani 1 1 d . U . . .
C1B C 0.45871(19) 1.1180(3) 0.40694(13) 0.0276(8) Uani 1 1 d . U . . .
C2B C 0.41056(17) 1.1244(3) 0.35548(13) 0.0233(7) Uani 1 1 d . U . . .
C3B C 0.35161(18) 1.1540(3) 0.35920(14) 0.0275(8) Uani 1 1 d . U . . .
H3BA H 0.3422 1.1624 0.3935 0.033 Uiso 1 1 calc R U . . .
C4B C 0.30631(17) 1.1715(3) 0.31429(17) 0.0319(9) Uani 1 1 d . U . . .
H4BA H 0.2661 1.1915 0.3180 0.038 Uiso 1 1 calc R U . . .
C5B C 0.31845(17) 1.1603(3) 0.26354(15) 0.0273(8) Uani 1 1 d . U . . .
H5BA H 0.2874 1.1762 0.2329 0.033 Uiso 1 1 calc R U . . .
C6B C 0.37724(16) 1.1252(3) 0.25748(13) 0.0224(7) Uani 1 1 d . U . . .
C7B C 0.42412(16) 1.1047(3) 0.30412(13) 0.0213(7) Uani 1 1 d . U . . .
C8B C 0.48076(17) 1.0628(3) 0.29649(14) 0.0255(8) Uani 1 1 d . U . . .
H8BA H 0.5129 1.0490 0.3268 0.031 Uiso 1 1 calc R U . . .
C9B C 0.49003(17) 1.0419(3) 0.24648(14) 0.0256(8) Uani 1 1 d . U . . .
H9BA H 0.5281 1.0129 0.2425 0.031 Uiso 1 1 calc R U . . .
C10B C 0.44318(17) 1.0633(3) 0.20043(14) 0.0254(8) Uani 1 1 d . U . . .
C11B C 0.38833(15) 1.1072(3) 0.20521(13) 0.0227(7) Uani 1 1 d . U . . .
C12B C 0.34304(16) 1.1388(3) 0.15601(13) 0.0232(7) Uani 1 1 d . U . . .
C13B C 0.33511(18) 1.2370(3) 0.14445(14) 0.0273(8) Uani 1 1 d . U . . .
C14B C 0.29626(19) 1.2692(3) 0.09625(15) 0.0297(9) Uani 1 1 d . U . . .
H14B H 0.2903 1.3373 0.0896 0.036 Uiso 1 1 calc R U . . .
C15B C 0.26721(17) 1.2033(3) 0.05915(14) 0.0262(8) Uani 1 1 d . U . . .
H15B H 0.2430 1.2260 0.0261 0.031 Uiso 1 1 calc R U . . .
C16B C 0.27270(15) 1.1017(3) 0.06929(13) 0.0227(7) Uani 1 1 d . U . . .
C17B C 0.30957(17) 1.0696(3) 0.11852(14) 0.0223(7) Uani 1 1 d . U . . .
C18B C 0.31173(17) 0.9670(3) 0.13029(14) 0.0255(8) Uani 1 1 d . U . . .
H18B H 0.3363 0.9446 0.1632 0.031 Uiso 1 1 calc R U . . .
C19B C 0.27900(17) 0.9003(3) 0.09495(15) 0.0256(8) Uani 1 1 d . U . . .
H19B H 0.2800 0.8328 0.1038 0.031 Uiso 1 1 calc R U . . .
C20B C 0.24444(16) 0.9328(3) 0.04614(15) 0.0245(7) Uani 1 1 d . U . . .
H20B H 0.2222 0.8864 0.0218 0.029 Uiso 1 1 calc R U . . .
C21B C 0.24143(16) 1.0299(3) 0.03198(14) 0.0233(7) Uani 1 1 d . U . . .
C22B C 0.20886(17) 1.0576(3) -0.02432(14) 0.0244(8) Uani 1 1 d . U . . .
C1C C 0.5980(9) 0.9098(7) 0.5174(3) 0.034(2) Uani 0.652(9) 1 d D U P A 1
H1CA H 0.6157 0.9436 0.5495 0.040 Uiso 0.652(9) 1 calc R U P A 1
C2C C 0.5988(5) 0.8075(7) 0.5179(4) 0.033(2) Uani 0.652(9) 1 d D U P A 1
H2CA H 0.6169 0.7735 0.5497 0.040 Uiso 0.652(9) 1 calc R U P A 1
C3C C 0.5734(3) 0.7565(6) 0.4726(4) 0.0175(16) Uani 0.652(9) 1 d . U P A 1
C4C C 0.5479(4) 0.8114(5) 0.4273(3) 0.0201(15) Uani 0.652(9) 1 d D U P A 1
H4CA H 0.5296 0.7794 0.3949 0.024 Uiso 0.652(9) 1 calc R U P A 1
C5C C 0.5492(6) 0.9122(5) 0.4296(3) 0.0201(16) Uani 0.652(9) 1 d D U P A 1
H5CA H 0.5319 0.9481 0.3981 0.024 Uiso 0.652(9) 1 calc R U P A 1
C6C C 0.5706(3) 0.6503(5) 0.4679(3) 0.0236(15) Uani 0.652(9) 1 d . U P A 1
H6CA H 0.5512 0.6244 0.4340 0.028 Uiso 0.652(9) 1 calc R U P A 1
C7C C 0.5929(3) 0.5854(6) 0.5067(3) 0.0221(14) Uani 0.652(9) 1 d . U P A 1
H7CA H 0.6123 0.6094 0.5410 0.027 Uiso 0.652(9) 1 calc R U P A 1
C8C C 0.6238(5) 0.3155(6) 0.5216(4) 0.0213(17) Uani 0.652(9) 1 d D U P A 1
H8CA H 0.6522 0.2735 0.5443 0.026 Uiso 0.652(9) 1 calc R U P A 1
C9C C 0.6281(3) 0.4148(5) 0.5315(3) 0.0238(16) Uani 0.652(9) 1 d D U P A 1
H9CA H 0.6581 0.4393 0.5609 0.029 Uiso 0.652(9) 1 calc R U P A 1
C10C C 0.5885(4) 0.4790(6) 0.4983(3) 0.0205(15) Uani 0.652(9) 1 d . U P A 1
C11C C 0.5461(4) 0.4366(6) 0.4563(4) 0.0206(16) Uani 0.652(9) 1 d D U P A 1
H11A H 0.5185 0.4767 0.4318 0.025 Uiso 0.652(9) 1 calc R U P A 1
C12C C 0.5443(4) 0.3361(6) 0.4502(3) 0.0223(17) Uani 0.652(9) 1 d D U P A 1
H12A H 0.5143 0.3092 0.4215 0.027 Uiso 0.652(9) 1 calc R U P A 1
C1D C 0.0990(3) 0.8044(3) 0.03961(16) 0.0430(12) Uani 1 1 d . U . . .
H1DA H 0.1100 0.8443 0.0706 0.052 Uiso 1 1 calc R U . . .
C2D C 0.1005(3) 0.7055(4) 0.04666(16) 0.0449(12) Uani 1 1 d . U . . .
H2DA H 0.1116 0.6790 0.0817 0.054 Uiso 1 1 calc R U . . .
C3D C 0.08599(19) 0.6433(3) 0.00271(15) 0.0232(8) Uani 1 1 d . U . . .
C4D C 0.0730(2) 0.6891(3) -0.04689(15) 0.0312(9) Uani 1 1 d . U . . .
H4DA H 0.0650 0.6511 -0.0787 0.037 Uiso 1 1 calc R U . . .
C5D C 0.0719(2) 0.7889(3) -0.04998(15) 0.0295(9) Uani 1 1 d . U . . .
H5DA H 0.0622 0.8177 -0.0846 0.035 Uiso 1 1 calc R U . . .
C6D C 0.0850(2) 0.5370(3) 0.00985(16) 0.0288(9) Uani 1 1 d . U . . .
H6DA H 0.0814 0.5123 0.0438 0.035 Uiso 1 1 calc R U . . .
C7D C 0.08890(19) 0.4733(3) -0.02853(14) 0.0242(8) Uani 1 1 d . U . . .
H7DA H 0.0937 0.4991 -0.0619 0.029 Uiso 1 1 calc R U . . .
C8D C 0.0809(2) 0.2167(3) 0.02468(15) 0.0316(9) Uani 1 1 d . U . . .
H8DA H 0.0794 0.1860 0.0577 0.038 Uiso 1 1 calc R U . . .
C9D C 0.0835(2) 0.3169(3) 0.02337(16) 0.0333(10) Uani 1 1 d . U . . .
H9DA H 0.0832 0.3533 0.0550 0.040 Uiso 1 1 calc R U . . .
C10D C 0.08634(18) 0.3659(3) -0.02369(15) 0.0250(8) Uani 1 1 d . U . . .
C11D C 0.08572(16) 0.3079(3) -0.06779(13) 0.0206(7) Uani 1 1 d . U . . .
H11B H 0.0867 0.3376 -0.1012 0.025 Uiso 1 1 calc R U . . .
C12D C 0.08376(17) 0.2077(3) -0.06442(14) 0.0232(7) Uani 1 1 d . U . . .
H12B H 0.0848 0.1705 -0.0956 0.028 Uiso 1 1 calc R U . . .
C1E C 0.5996(15) 0.9153(10) 0.5326(5) 0.027(4) Uani 0.348(9) 1 d D U P A 2
H1EA H 0.6141 0.9565 0.5626 0.033 Uiso 0.348(9) 1 calc R U P A 2
C2E C 0.6060(8) 0.8187(12) 0.5396(6) 0.027(3) Uani 0.348(9) 1 d D U P A 2
H2EA H 0.6256 0.7936 0.5736 0.033 Uiso 0.348(9) 1 calc R U P A 2
C3E C 0.5840(6) 0.7536(13) 0.4970(8) 0.022(3) Uani 0.348(9) 1 d . U P A 2
C4E C 0.5597(7) 0.7942(12) 0.4494(7) 0.017(3) Uani 0.348(9) 1 d D U P A 2
H4EA H 0.5451 0.7538 0.4192 0.020 Uiso 0.348(9) 1 calc R U P A 2
C5E C 0.5558(12) 0.8986(10) 0.4441(4) 0.024(3) Uani 0.348(9) 1 d D U P A 2
H5EA H 0.5397 0.9265 0.4100 0.029 Uiso 0.348(9) 1 calc R U P A 2
C6E C 0.5899(5) 0.6489(11) 0.5069(5) 0.027(3) Uani 0.348(9) 1 d . U P A 2
H6EA H 0.6074 0.6264 0.5421 0.032 Uiso 0.348(9) 1 calc R U P A 2
C7E C 0.5710(6) 0.5827(11) 0.4674(5) 0.029(3) Uani 0.348(9) 1 d . U P A 2
H7EA H 0.5537 0.6076 0.4328 0.034 Uiso 0.348(9) 1 calc R U P A 2
C8E C 0.6103(9) 0.3234(10) 0.5101(7) 0.020(3) Uani 0.348(9) 1 d D U P A 2
H8EA H 0.6404 0.2889 0.5355 0.024 Uiso 0.348(9) 1 calc R U P A 2
C9E C 0.6106(7) 0.4260(13) 0.5114(6) 0.025(3) Uani 0.348(9) 1 d D U P A 2
H9EA H 0.6368 0.4593 0.5402 0.030 Uiso 0.348(9) 1 calc R U P A 2
C10E C 0.5749(7) 0.4761(12) 0.4732(7) 0.020(3) Uani 0.348(9) 1 d . U P A 2
C11E C 0.5321(7) 0.4241(11) 0.4336(5) 0.025(3) Uani 0.348(9) 1 d D U P A 2
H11C H 0.5039 0.4578 0.4062 0.030 Uiso 0.348(9) 1 calc R U P A 2
C12E C 0.5324(9) 0.3229(10) 0.4359(7) 0.024(3) Uani 0.348(9) 1 d D U P A 2
H12C H 0.5048 0.2878 0.4088 0.028 Uiso 0.348(9) 1 calc R U P A 2
C1S C 0.54620(19) 0.8182(4) 0.18374(15) 0.0352(9) Uani 1 1 d . U . . .
H1SA H 0.5647 0.8041 0.2213 0.053 Uiso 1 1 calc R U . . .
H1SB H 0.5445 0.7581 0.1626 0.053 Uiso 1 1 calc R U . . .
H1SC H 0.5040 0.8437 0.1809 0.053 Uiso 1 1 calc R U . . .
C2S C 0.58512(18) 0.8930(3) 0.16284(14) 0.0303(8) Uani 1 1 d . U . . .
C3S C 0.6728(3) 0.7775(5) 0.1826(2) 0.0578(14) Uani 1 1 d . U . . .
H3SA H 0.7112 0.7892 0.2093 0.087 Uiso 1 1 calc R U . . .
H3SB H 0.6826 0.7410 0.1524 0.087 Uiso 1 1 calc R U . . .
H3SC H 0.6438 0.7395 0.1988 0.087 Uiso 1 1 calc R U . . .
C4S C 0.6844(2) 0.9426(5) 0.1429(3) 0.0637(15) Uani 1 1 d . U . . .
H4SA H 0.7263 0.9153 0.1463 0.096 Uiso 1 1 calc R U . . .
H4SB H 0.6665 0.9564 0.1051 0.096 Uiso 1 1 calc R U . . .
H4SC H 0.6867 1.0033 0.1636 0.096 Uiso 1 1 calc R U . . .
N1C N 0.5738 0.9615 0.4742 0.022 Uani 0.6521 1 d D U P A 1
N2C N 0.5820 0.2751 0.4821 0.018 Uani 0.6521 1 d D U P A 1
N1D N 0.0833 0.8488 -0.0077 0.019 Uani 1 1 d . U . . .
N2D N 0.0804 0.1592 -0.0187 0.019 Uani 1 1 d . U . . .
N1E N 0.5742 0.9572 0.4862 0.022 Uani 0.3479 1 d D U P A 2
N2E N 0.5696 0.2727 0.4746 0.020 Uani 0.3479 1 d D U P A 2
N1S N 0.6444 0.8711 0.1635 0.042 Uani 1 1 d . U . . .
O1A O 0.9369 1.0126 0.9448 0.025 Uani 1 1 d . U . . .
O2A O 1.0192 0.9961 0.9086 0.023 Uani 1 1 d . U . . .
O3A O 0.9893 1.1306 0.6599 0.029 Uani 1 1 d . U . . .
H3AB H 1.0265 1.1149 0.6612 0.044 Uiso 1 1 calc R U . . .
O4A O 0.88545(12) 1.2952(2) 0.68416(10) 0.0303(6) Uani 1 1 d . U . . .
H4AB H 0.8781 1.3518 0.6716 0.046 Uiso 1 1 calc R U . . .
O5A O 0.70785(13) 0.9998(3) 0.44658(10) 0.0360(6) Uani 1 1 d . U . . .
O6A O 0.67006(11) 1.1163(2) 0.49265(10) 0.0312(6) Uani 1 1 d . U . . .
O1B O 0.51572(13) 1.1202(2) 0.40532(9) 0.0339(6) Uani 1 1 d . U . . .
O2B O 0.44020(16) 1.1149(3) 0.44946(10) 0.0410(7) Uani 1 1 d . U . . .
O3B O 0.45361(12) 1.0433(2) 0.15115(9) 0.0286(6) Uani 1 1 d . U . . .
H3BB H 0.4899 1.0215 0.1541 0.043 Uiso 1 1 calc R U . . .
O4B O 0.36636(14) 1.3028(3) 0.18070(11) 0.0375(7) Uani 1 1 d . U . . .
H4BB H 0.3592 1.3598 0.1687 0.056 Uiso 1 1 calc R U . . .
O5B O 0.23171(13) 1.1192(3) -0.04916(10) 0.0362(7) Uani 1 1 d . U . . .
O6B O 0.15994(10) 1.0066(2) -0.04524(8) 0.0209(5) Uani 1 1 d . U . . .
O1S O 0.56259(13) 0.9729(3) 0.14328(11) 0.0368(7) Uani 1 1 d . U . . .
Zn01 Zn 0.07939(2) 1.00205(9) -0.01983(2) 0.01652(11) Uani 1 1 d . U . . .
Zn02 Zn 0.57735(2) 1.11678(10) 0.47563(2) 0.01900(12) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O1A C1A O2A 124.1(2) . .
O1A C1A C2A 116.3(3) . .
O2A C1A C2A 119.5(3) . .
C3A C2A C7A 119.7(3) . .
C3A C2A C1A 116.2(3) . .
C7A C2A C1A 124.1(3) . .
C2A C3A C4A 122.3(3) . .
C2A C3A H3AA 118.9 . .
C4A C3A H3AA 118.9 . .
C5A C4A C3A 119.3(3) . .
C5A C4A H4AA 120.4 . .
C3A C4A H4AA 120.4 . .
C4A C5A C6A 121.2(3) . .
C4A C5A H5AA 119.4 . .
C6A C5A H5AA 119.4 . .
C5A C6A C11A 120.2(3) . .
C5A C6A C7A 118.9(3) . .
C11A C6A C7A 120.9(3) . .
C8A C7A C2A 124.9(3) . .
C8A C7A C6A 116.6(3) . .
C2A C7A C6A 118.5(3) . .
C9A C8A C7A 121.6(3) . .
C9A C8A H8AA 119.2 . .
C7A C8A H8AA 119.2 . .
C8A C9A C10A 121.1(3) . .
C8A C9A H9AA 119.4 . .
C10A C9A H9AA 119.4 . .
O3A C10A C11A 118.6(3) . .
O3A C10A C9A 120.9(3) . .
C11A C10A C9A 120.5(3) . .
C10A C11A C6A 119.0(3) . .
C10A C11A C12A 119.4(3) . .
C6A C11A C12A 121.5(3) . .
C13A C12A C17A 119.2(3) . .
C13A C12A C11A 118.9(3) . .
C17A C12A C11A 121.8(4) . .
O4A C13A C12A 119.6(3) . .
O4A C13A C14A 119.9(3) . .
C12A C13A C14A 120.5(3) . .
C15A C14A C13A 120.6(4) . .
C15A C14A H14A 119.7 . .
C13A C14A H14A 119.7 . .
C14A C15A C16A 121.3(3) . .
C14A C15A H15A 119.4 . .
C16A C15A H15A 119.4 . .
C21A C16A C15A 123.0(3) . .
C21A C16A C17A 119.0(3) . .
C15A C16A C17A 117.8(3) . .
C18A C17A C16A 118.6(4) . .
C18A C17A C12A 120.9(3) . .
C16A C17A C12A 120.6(4) . .
C19A C18A C17A 121.1(4) . .
C19A C18A H18A 119.4 . .
C17A C18A H18A 119.4 . .
C18A C19A C20A 121.2(4) . .
C18A C19A H19A 119.4 . .
C20A C19A H19A 119.4 . .
C21A C20A C19A 119.2(4) . .
C21A C20A H20A 120.4 . .
C19A C20A H20A 120.4 . .
C20A C21A C16A 121.0(4) . .
C20A C21A C22A 116.9(4) . .
C16A C21A C22A 122.0(4) . .
O6A C22A O5A 126.2(4) . .
O6A C22A C21A 117.5(3) . .
O5A C22A C21A 116.2(4) . .
O2B C1B O1B 122.8(3) . .
O2B C1B C2B 117.9(4) . .
O1B C1B C2B 119.2(3) . .
C3B C2B C7B 119.9(3) . .
C3B C2B C1B 117.0(3) . .
C7B C2B C1B 123.1(3) . .
C4B C3B C2B 121.3(3) . .
C4B C3B H3BA 119.4 . .
C2B C3B H3BA 119.4 . .
C3B C4B C5B 120.9(3) . .
C3B C4B H4BA 119.5 . .
C5B C4B H4BA 119.5 . .
C4B C5B C6B 120.0(3) . .
C4B C5B H5BA 120.0 . .
C6B C5B H5BA 120.0 . .
C5B C6B C7B 119.2(3) . .
C5B C6B C11B 120.0(3) . .
C7B C6B C11B 120.7(3) . .
C8B C7B C6B 117.5(3) . .
C8B C7B C2B 124.1(3) . .
C6B C7B C2B 118.4(3) . .
C9B C8B C7B 121.4(3) . .
C9B C8B H8BA 119.3 . .
C7B C8B H8BA 119.3 . .
C8B C9B C10B 120.4(3) . .
C8B C9B H9BA 119.8 . .
C10B C9B H9BA 119.8 . .
O3B C10B C11B 119.6(3) . .
O3B C10B C9B 119.5(3) . .
C11B C10B C9B 120.8(3) . .
C10B C11B C6B 119.0(3) . .
C10B C11B C12B 119.5(3) . .
C6B C11B C12B 121.5(3) . .
C13B C12B C17B 118.4(3) . .
C13B C12B C11B 119.6(3) . .
C17B C12B C11B 121.9(3) . .
O4B C13B C12B 118.3(3) . .
O4B C13B C14B 120.6(4) . .
C12B C13B C14B 121.1(4) . .
C15B C14B C13B 120.5(4) . .
C15B C14B H14B 119.8 . .
C13B C14B H14B 119.8 . .
C14B C15B C16B 120.8(3) . .
C14B C15B H15B 119.6 . .
C16B C15B H15B 119.6 . .
C17B C16B C15B 118.5(3) . .
C17B C16B C21B 118.9(4) . .
C15B C16B C21B 122.6(3) . .
C16B C17B C12B 120.5(4) . .
C16B C17B C18B 118.5(4) . .
C12B C17B C18B 121.1(3) . .
C19B C18B C17B 121.5(3) . .
C19B C18B H18B 119.3 . .
C17B C18B H18B 119.3 . .
C18B C19B C20B 119.3(4) . .
C18B C19B H19B 120.4 . .
C20B C19B H19B 120.4 . .
C21B C20B C19B 122.2(4) . .
C21B C20B H20B 118.9 . .
C19B C20B H20B 118.9 . .
C20B C21B C16B 119.7(3) . .
C20B C21B C22B 118.6(3) . .
C16B C21B C22B 121.6(3) . .
O5B C22B O6B 123.4(3) . .
O5B C22B C21B 120.1(3) . .
O6B C22B C21B 116.1(3) . .
N1C C1C C2C 122.8(7) . .
N1C C1C H1CA 118.6 . .
C2C C1C H1CA 118.6 . .
C3C C2C C1C 120.1(7) . .
C3C C2C H2CA 119.9 . .
C1C C2C H2CA 119.9 . .
C2C C3C C4C 116.7(7) . .
C2C C3C C6C 125.6(8) . .
C4C C3C C6C 117.7(7) . .
C5C C4C C3C 120.2(6) . .
C5C C4C H4CA 119.9 . .
C3C C4C H4CA 119.9 . .
N1C C5C C4C 122.8(6) . .
N1C C5C H5CA 118.6 . .
C4C C5C H5CA 118.6 . .
C7C C6C C3C 126.5(7) . .
C7C C6C H6CA 116.8 . .
C3C C6C H6CA 116.8 . .
C6C C7C C10C 122.9(7) . .
C6C C7C H7CA 118.5 . .
C10C C7C H7CA 118.5 . .
N2C C8C C9C 123.8(6) . .
N2C C8C H8CA 118.1 . .
C9C C8C H8CA 118.1 . .
C8C C9C C10C 119.9(6) . .
C8C C9C H9CA 120.1 . .
C10C C9C H9CA 120.1 . .
C11C C10C C9C 116.1(7) . .
C11C C10C C7C 122.5(7) . .
C9C C10C C7C 121.5(7) . .
C12C C11C C10C 120.0(6) . .
C12C C11C H11A 120.0 . .
C10C C11C H11A 120.0 . .
N2C C12C C11C 123.7(6) . .
N2C C12C H12A 118.1 . .
C11C C12C H12A 118.1 . .
N1D C1D C2D 124.5(4) . .
N1D C1D H1DA 117.7 . .
C2D C1D H1DA 117.7 . .
C1D C2D C3D 120.3(4) . .
C1D C2D H2DA 119.9 . .
C3D C2D H2DA 119.9 . .
C4D C3D C2D 115.4(4) . .
C4D C3D C6D 123.7(4) . .
C2D C3D C6D 120.8(4) . .
C5D C4D C3D 120.1(4) . .
C5D C4D H4DA 120.0 . .
C3D C4D H4DA 120.0 . .
N1D C5D C4D 124.5(3) . .
N1D C5D H5DA 117.7 . .
C4D C5D H5DA 117.7 . .
C7D C6D C3D 123.6(4) . .
C7D C6D H6DA 118.2 . .
C3D C6D H6DA 118.2 . .
C6D C7D C10D 125.5(4) . .
C6D C7D H7DA 117.2 . .
C10D C7D H7DA 117.2 . .
N2D C8D C9D 123.5(3) . .
N2D C8D H8DA 118.3 . .
C9D C8D H8DA 118.3 . .
C8D C9D C10D 120.8(4) . .
C8D C9D H9DA 119.6 . .
C10D C9D H9DA 119.6 . .
C11D C10D C9D 115.9(4) . .
C11D C10D C7D 119.9(3) . .
C9D C10D C7D 124.2(4) . .
C12D C11D C10D 121.2(3) . .
C12D C11D H11B 119.4 . .
C10D C11D H11B 119.4 . .
N2D C12D C11D 123.3(3) . .
N2D C12D H12B 118.4 . .
C11D C12D H12B 118.4 . .
N1E C1E C2E 123.8(10) . .
N1E C1E H1EA 118.1 . .
C2E C1E H1EA 118.1 . .
C1E C2E C3E 120.8(11) . .
C1E C2E H2EA 119.6 . .
C3E C2E H2EA 119.6 . .
C4E C3E C2E 116.4(12) . .
C4E C3E C6E 124.8(16) . .
C2E C3E C6E 118.9(14) . .
C3E C4E C5E 120.2(11) . .
C3E C4E H4EA 119.9 . .
C5E C4E H4EA 119.9 . .
N1E C5E C4E 121.3(9) . .
N1E C5E H5EA 119.3 . .
C4E C5E H5EA 119.3 . .
C7E C6E C3E 121.7(14) . .
C7E C6E H6EA 119.2 . .
C3E C6E H6EA 119.2 . .
C6E C7E C10E 125.9(14) . .
C6E C7E H7EA 117.0 . .
C10E C7E H7EA 117.0 . .
N2E C8E C9E 122.5(10) . .
N2E C8E H8EA 118.7 . .
C9E C8E H8EA 118.7 . .
C10E C9E C8E 120.5(11) . .
C10E C9E H9EA 119.8 . .
C8E C9E H9EA 119.8 . .
C9E C10E C11E 118.1(13) . .
C9E C10E C7E 127.5(16) . .
C11E C10E C7E 114.3(13) . .
C12E C11E C10E 118.3(10) . .
C12E C11E H11C 120.9 . .
C10E C11E H11C 120.9 . .
N2E C12E C11E 123.0(9) . .
N2E C12E H12C 118.5 . .
C11E C12E H12C 118.5 . .
C2S C1S H1SA 109.5 . .
C2S C1S H1SB 109.5 . .
H1SA C1S H1SB 109.5 . .
C2S C1S H1SC 109.5 . .
H1SA C1S H1SC 109.5 . .
H1SB C1S H1SC 109.5 . .
O1S C2S N1S 120.1(4) . .
O1S C2S C1S 121.8(4) . .
N1S C2S C1S 118.0(3) . .
N1S C3S H3SA 109.5 . .
N1S C3S H3SB 109.5 . .
H3SA C3S H3SB 109.5 . .
N1S C3S H3SC 109.5 . .
H3SA C3S H3SC 109.5 . .
H3SB C3S H3SC 109.5 . .
N1S C4S H4SA 109.5 . .
N1S C4S H4SB 109.5 . .
H4SA C4S H4SB 109.5 . .
N1S C4S H4SC 109.5 . .
H4SA C4S H4SC 109.5 . .
H4SB C4S H4SC 109.5 . .
C1C N1C C5C 117.4(5) . .
C1C N1C Zn02 120.8(4) . .
C5C N1C Zn02 121.8(3) . .
C12C N2C C8C 116.5(5) . .
C12C N2C Zn02 124.5(4) . 1_545
C8C N2C Zn02 119.0(4) . 1_545
C1D N1D C5D 115.1(3) . .
C1D N1D Zn01 125.4(2) . .
C5D N1D Zn01 119.49(17) . .
C12D N2D C8D 115.3(3) . .
C12D N2D Zn01 118.64(17) . 1_545
C8D N2D Zn01 126.00(18) . 1_545
C1E N1E C5E 117.3(8) . .
C1E N1E Zn02 121.2(7) . .
C5E N1E Zn02 120.6(6) . .
C8E N2E C12E 117.2(8) . .
C8E N2E Zn02 118.1(6) . 1_545
C12E N2E Zn02 124.0(6) . 1_545
C2S N1S C3S 123.3(3) . .
C2S N1S C4S 119.8(3) . .
C3S N1S C4S 116.8(3) . .
C1A O1A Zn01 163.50(15) . 2_656
C1A O2A Zn01 120.15(13) . 1_656
C10A O3A H3AB 109.5 . .
C13A O4A H4AB 109.5 . .
C22A O6A Zn02 130.3(3) . .
C1B O1B Zn02 117.1(2) . .
C1B O2B Zn02 171.5(3) . 2_656
C10B O3B H3BB 109.5 . .
C13B O4B H4BB 109.5 . .
C22B O6B Zn01 126.3(2) . .
O6B Zn01 O2A 99.25(6) . 1_454
O6B Zn01 O1A 130.25(6) . 2_656
O2A Zn01 O1A 130.29(2) 1_454 2_656
O6B Zn01 N1D 93.85(8) . .
O2A Zn01 N1D 95.27(4) 1_454 .
O1A Zn01 N1D 86.63(3) 2_656 .
O6B Zn01 N2D 88.05(8) . 1_565
O2A Zn01 N2D 93.14(4) 1_454 1_565
O1A Zn01 N2D 85.41(4) 2_656 1_565
N1D Zn01 N2D 170.97(2) . 1_565
O6A Zn02 O1B 131.32(11) . .
O6A Zn02 O2B 100.58(12) . 2_656
O1B Zn02 O2B 128.09(13) . 2_656
O6A Zn02 N1C 91.87(9) . .
O1B Zn02 N1C 89.54(10) . .
O2B Zn02 N1C 89.45(10) 2_656 .
O6A Zn02 N2E 94.66(9) . 1_565
O1B Zn02 N2E 85.90(10) . 1_565
O2B Zn02 N2E 89.67(10) 2_656 1_565
O6A Zn02 N2C 87.51(9) . 1_565
O1B Zn02 N2C 93.28(10) . 1_565
O2B Zn02 N2C 87.51(10) 2_656 1_565
N1C Zn02 N2C 176.73(2) . 1_565
O6A Zn02 N1E 91.54(9) . .
O1B Zn02 N1E 95.74(10) . .
O2B Zn02 N1E 81.65(10) 2_656 .
N2E Zn02 N1E 170.15(2) 1_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A O1A 1.236(3) .
C1A O2A 1.268(3) .
C1A C2A 1.524(4) .
C2A C3A 1.362(5) .
C2A C7A 1.427(5) .
C3A C4A 1.411(5) .
C3A H3AA 0.9500 .
C4A C5A 1.367(5) .
C4A H4AA 0.9500 .
C5A C6A 1.415(5) .
C5A H5AA 0.9500 .
C6A C11A 1.437(5) .
C6A C7A 1.441(5) .
C7A C8A 1.427(5) .
C8A C9A 1.364(5) .
C8A H8AA 0.9500 .
C9A C10A 1.415(5) .
C9A H9AA 0.9500 .
C10A O3A 1.360(3) .
C10A C11A 1.374(5) .
C11A C12A 1.499(4) .
C12A C13A 1.376(6) .
C12A C17A 1.437(5) .
C13A O4A 1.367(5) .
C13A C14A 1.433(5) .
C14A C15A 1.369(6) .
C14A H14A 0.9500 .
C15A C16A 1.422(6) .
C15A H15A 0.9500 .
C16A C21A 1.418(5) .
C16A C17A 1.433(5) .
C17A C18A 1.417(6) .
C18A C19A 1.363(6) .
C18A H18A 0.9500 .
C19A C20A 1.417(6) .
C19A H19A 0.9500 .
C20A C21A 1.388(6) .
C20A H20A 0.9500 .
C21A C22A 1.523(5) .
C22A O6A 1.249(5) .
C22A O5A 1.267(5) .
C1B O2B 1.239(5) .
C1B O1B 1.263(5) .
C1B C2B 1.506(5) .
C2B C3B 1.380(5) .
C2B C7B 1.432(5) .
C3B C4B 1.372(6) .
C3B H3BA 0.9500 .
C4B C5B 1.387(6) .
C4B H4BA 0.9500 .
C5B C6B 1.418(5) .
C5B H5BA 0.9500 .
C6B C7B 1.429(4) .
C6B C11B 1.429(5) .
C7B C8B 1.421(5) .
C8B C9B 1.367(5) .
C8B H8BA 0.9500 .
C9B C10B 1.421(5) .
C9B H9BA 0.9500 .
C10B O3B 1.355(4) .
C10B C11B 1.375(5) .
C11B C12B 1.493(4) .
C12B C13B 1.378(6) .
C12B C17B 1.434(5) .
C13B O4B 1.368(5) .
C13B C14B 1.413(5) .
C14B C15B 1.365(6) .
C14B H14B 0.9500 .
C15B C16B 1.415(6) .
C15B H15B 0.9500 .
C16B C17B 1.414(5) .
C16B C21B 1.438(5) .
C17B C18B 1.435(6) .
C18B C19B 1.375(6) .
C18B H18B 0.9500 .
C19B C20B 1.389(5) .
C19B H19B 0.9500 .
C20B C21B 1.375(6) .
C20B H20B 0.9500 .
C21B C22B 1.514(5) .
C22B O5B 1.224(5) .
C22B O6B 1.298(5) .
C1C N1C 1.326(7) .
C1C C2C 1.399(13) .
C1C H1CA 0.9500 .
C2C C3C 1.365(11) .
C2C H2CA 0.9500 .
C3C C4C 1.394(10) .
C3C C6C 1.458(11) .
C4C C5C 1.380(10) .
C4C H4CA 0.9500 .
C5C N1C 1.335(6) .
C5C H5CA 0.9500 .
C6C C7C 1.343(11) .
C6C H6CA 0.9500 .
C7C C10C 1.472(11) .
C7C H7CA 0.9500 .
C8C N2C 1.332(7) .
C8C C9C 1.382(10) .
C8C H8CA 0.9500 .
C9C C10C 1.392(10) .
C9C H9CA 0.9500 .
C10C C11C 1.390(11) .
C11C C12C 1.383(11) .
C11C H11A 0.9500 .
C12C N2C 1.329(7) .
C12C H12A 0.9500 .
C1D N1D 1.331(4) .
C1D C2D 1.364(6) .
C1D H1DA 0.9500 .
C2D C3D 1.391(6) .
C2D H2DA 0.9500 .
C3D C4D 1.389(6) .
C3D C6D 1.466(6) .
C4D C5D 1.366(6) .
C4D H4DA 0.9500 .
C5D N1D 1.338(4) .
C5D H5DA 0.9500 .
C6D C7D 1.328(6) .
C6D H6DA 0.9500 .
C7D C10D 1.477(6) .
C7D H7DA 0.9500 .
C8D N2D 1.358(4) .
C8D C9D 1.372(6) .
C8D H8DA 0.9500 .
C9D C10D 1.390(6) .
C9D H9DA 0.9500 .
C10D C11D 1.376(5) .
C11D C12D 1.374(5) .
C11D H11B 0.9500 .
C12D N2D 1.359(3) .
C12D H12B 0.9500 .
C1E N1E 1.330(9) .
C1E C2E 1.34(2) .
C1E H1EA 0.9500 .
C2E C3E 1.41(2) .
C2E H2EA 0.9500 .
C3E C4E 1.34(2) .
C3E C6E 1.46(2) .
C4E C5E 1.43(2) .
C4E H4EA 0.9500 .
C5E N1E 1.334(9) .
C5E H5EA 0.9500 .
C6E C7E 1.35(2) .
C6E H6EA 0.9500 .
C7E C10E 1.47(2) .
C7E H7EA 0.9500 .
C8E N2E 1.328(9) .
C8E C9E 1.40(2) .
C8E H8EA 0.9500 .
C9E C10E 1.31(2) .
C9E H9EA 0.9500 .
C10E C11E 1.419(19) .
C11E C12E 1.385(19) .
C11E H11C 0.9500 .
C12E N2E 1.332(9) .
C12E H12C 0.9500 .
C1S C2S 1.503(6) .
C1S H1SA 0.9800 .
C1S H1SB 0.9800 .
C1S H1SC 0.9800 .
C2S O1S 1.259(5) .
C2S N1S 1.333(4) .
C3S N1S 1.462(6) .
C3S H3SA 0.9800 .
C3S H3SB 0.9800 .
C3S H3SC 0.9800 .
C4S N1S 1.485(6) .
C4S H4SA 0.9800 .
C4S H4SB 0.9800 .
C4S H4SC 0.9800 .
N1C Zn02 2.1250(13) .
N2C Zn02 2.1723(13) 1_545
N1D Zn01 2.1186(13) .
N2D Zn01 2.1500(13) 1_545
N1E Zn02 2.2017(13) .
N2E Zn02 2.1384(13) 1_545
O1A Zn01 2.0287(4) 2_656
O2A Zn01 2.0192(4) 1_656
O3A H3AB 0.8400 .
O4A H4AB 0.8400 .
O6A Zn02 1.992(3) .
O1B Zn02 2.009(2) .
O2B Zn02 2.032(3) 2_656
O3B H3BB 0.8400 .
O4B H4BB 0.8400 .
O6B Zn01 2.012(2) .
Zn01 O2A 2.0192(4) 1_454
Zn01 O1A 2.0289(4) 2_656
Zn01 N2D 2.1500(13) 1_565
Zn02 O2B 2.032(3) 2_656
Zn02 N2E 2.1384(13) 1_565
Zn02 N2C 2.1723(13) 1_565
