#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/28/7032892.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_7032892
loop_
_publ_author_name
'Song, Bai-Qiao'
'Qin, Chao'
'Zhang, Yu-Teng'
'An, Li-Tao'
'Shao, Kui-Zhan'
'Su, Zhong-Min'
_publ_section_title
;
 A novel [4 + 3] interpenetrated net containing 7-fold interlocking
 pseudo-helical chains and exceptional catenane-like motifs.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2844
_journal_page_last               2851
_journal_paper_doi               10.1039/c4dt02808b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         '(C82 H56 N16 O15 Zn3), (6H2O)'
_chemical_formula_sum            'C82 H68 N16 O21 Zn3'
_chemical_formula_weight         1809.63
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.409(5)
_cell_length_b                   18.998(5)
_cell_length_c                   24.863(5)
_cell_measurement_reflns_used    7065
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.8150
_cell_measurement_theta_min      2.4426
_cell_volume                     8223(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'Diamond (Brandenburg and Putz, 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            46325
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_T_max  0.8474
_exptl_absorpt_correction_T_min  0.8108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3720
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.011(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1114
_refine_ls_number_reflns         14534
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0820P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                10565
_reflns_number_total             14534
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c4dt02808b2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7032892.cif.
;
_cod_original_sg_symbol_Hall     'P 2c -2n '
_cod_database_code               7032892
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.13689(3) 0.48404(3) 0.11238(3) 0.03784(14) Uani 1 1 d . . .
Zn2 Zn 1.30137(4) 0.99085(3) 0.02502(3) 0.05077(19) Uani 1 1 d . . .
Zn3 Zn 0.56142(4) 0.55490(4) 0.61051(3) 0.05552(19) Uani 1 1 d . . .
C1 C 0.5099(4) 0.4445(4) 0.5472(3) 0.0580(17) Uani 1 1 d . . .
C2 C 0.4720(3) 0.4112(3) 0.5009(2) 0.0488(14) Uani 1 1 d . . .
C3 C 0.4450(4) 0.4502(3) 0.4573(3) 0.0675(19) Uani 1 1 d . . .
H3 H 0.4519 0.4988 0.4575 0.081 Uiso 1 1 calc R . .
C4 C 0.4086(4) 0.4200(3) 0.4138(3) 0.0656(19) Uani 1 1 d . . .
H4 H 0.3926 0.4472 0.3848 0.079 Uiso 1 1 calc R . .
C5 C 0.3966(4) 0.3482(3) 0.4148(2) 0.0513(15) Uani 1 1 d . . .
C6 C 0.4207(4) 0.3080(3) 0.4574(2) 0.0552(16) Uani 1 1 d . . .
H6 H 0.4116 0.2597 0.4580 0.066 Uiso 1 1 calc R . .
C7 C 0.4584(4) 0.3400(3) 0.4992(3) 0.0568(17) Uani 1 1 d . . .
H7 H 0.4755 0.3123 0.5277 0.068 Uiso 1 1 calc R . .
C8 C 0.3210(4) 0.3488(3) 0.3338(3) 0.0567(17) Uani 1 1 d . . .
C9 C 0.3520(4) 0.3543(3) 0.2828(3) 0.0543(16) Uani 1 1 d . . .
H9 H 0.4016 0.3385 0.2760 0.065 Uiso 1 1 calc R . .
C10 C 0.3093(4) 0.3830(3) 0.2429(3) 0.0515(15) Uani 1 1 d . . .
H10 H 0.3293 0.3852 0.2083 0.062 Uiso 1 1 calc R . .
C11 C 0.2340(3) 0.4101(3) 0.2531(2) 0.0387(12) Uani 1 1 d . . .
C12 C 0.1870(3) 0.4412(3) 0.2095(2) 0.0432(13) Uani 1 1 d . . .
C13 C 0.2054(4) 0.4049(3) 0.3050(2) 0.0516(15) Uani 1 1 d . . .
H13 H 0.1564 0.4216 0.3127 0.062 Uiso 1 1 calc R . .
C14 C 0.2488(4) 0.3753(3) 0.3448(2) 0.0568(16) Uani 1 1 d . . .
H14 H 0.2295 0.3731 0.3796 0.068 Uiso 1 1 calc R . .
C15 C 0.1089(3) 0.3265(3) 0.1102(3) 0.0516(13) Uani 1 1 d . . .
H15 H 0.1402 0.3187 0.1399 0.062 Uiso 1 1 calc R . .
C16 C 0.0697(4) 0.2763(3) 0.0829(3) 0.0585(17) Uani 1 1 d . . .
H16 H 0.0683 0.2284 0.0907 0.070 Uiso 1 1 calc R . .
C17 C 0.0491(3) 0.3784(3) 0.0457(2) 0.0420(13) Uani 1 1 d . . .
H17 H 0.0305 0.4127 0.0224 0.050 Uiso 1 1 calc R . .
C18 C -0.0107(3) 0.2765(3) -0.0007(2) 0.0421(13) Uani 1 1 d . . .
C19 C -0.0011(4) 0.2065(3) -0.0098(3) 0.0582(17) Uani 1 1 d . . .
H19 H 0.0318 0.1805 0.0120 0.070 Uiso 1 1 calc R . .
C20 C -0.0393(4) 0.1745(3) -0.0505(3) 0.0593(18) Uani 1 1 d . . .
H20 H -0.0319 0.1266 -0.0562 0.071 Uiso 1 1 calc R . .
C21 C -0.0886(3) 0.2108(3) -0.0837(2) 0.0483(15) Uani 1 1 d . . .
C22 C -0.0987(4) 0.2826(3) -0.0741(3) 0.0579(18) Uani 1 1 d . . .
H22 H -0.1312 0.3090 -0.0958 0.070 Uiso 1 1 calc R . .
C23 C -0.0601(4) 0.3142(3) -0.0320(3) 0.0624(19) Uani 1 1 d . . .
H23 H -0.0678 0.3617 -0.0250 0.075 Uiso 1 1 calc R . .
C24 C -0.1278(3) 0.1706(3) -0.1259(3) 0.0564(17) Uani 1 1 d . . .
C25 C -0.2020(4) 0.1318(3) -0.1906(3) 0.0532(16) Uani 1 1 d . . .
C26 C -0.2624(3) 0.1255(3) -0.2321(2) 0.0447(14) Uani 1 1 d . . .
C27 C -0.2952(3) 0.0608(3) -0.2372(3) 0.0545(16) Uani 1 1 d . . .
H27 H -0.2779 0.0239 -0.2158 0.065 Uiso 1 1 calc R . .
C28 C -0.3533(3) 0.0489(3) -0.2735(3) 0.0540(16) Uani 1 1 d . . .
H28 H -0.3761 0.0047 -0.2756 0.065 Uiso 1 1 calc R . .
C29 C -0.3775(3) 0.1020(3) -0.3065(2) 0.0408(13) Uani 1 1 d . . .
C30 C -0.3436(3) 0.1670(3) -0.3037(3) 0.0534(15) Uani 1 1 d . . .
H30 H -0.3594 0.2030 -0.3265 0.064 Uiso 1 1 calc R . .
C31 C -0.2856(4) 0.1785(3) -0.2666(3) 0.0569(17) Uani 1 1 d . . .
H31 H -0.2621 0.2224 -0.2648 0.068 Uiso 1 1 calc R . .
C32 C -0.4477(4) 0.1170(3) -0.3932(3) 0.0617(16) Uani 1 1 d . . .
H32 H -0.4142 0.1476 -0.4105 0.074 Uiso 1 1 calc R . .
C33 C -0.5138(4) 0.0911(4) -0.4135(3) 0.0636(18) Uani 1 1 d . . .
H33 H -0.5340 0.1012 -0.4473 0.076 Uiso 1 1 calc R . .
C34 C -0.4999(3) 0.0490(3) -0.3343(2) 0.0437(13) Uani 1 1 d . . .
H34 H -0.5081 0.0244 -0.3025 0.052 Uiso 1 1 calc R . .
C35 C 0.4719(4) 0.5876(4) 0.6854(3) 0.0612(17) Uani 1 1 d . . .
C36 C 0.4258(3) 0.6185(3) 0.7308(2) 0.0465(14) Uani 1 1 d . . .
C37 C 0.4133(4) 0.6906(3) 0.7335(2) 0.0507(15) Uani 1 1 d . . .
H37 H 0.4325 0.7195 0.7065 0.061 Uiso 1 1 calc R . .
C38 C 0.3734(4) 0.7195(3) 0.7748(2) 0.0533(16) Uani 1 1 d . . .
H38 H 0.3646 0.7677 0.7761 0.064 Uiso 1 1 calc R . .
C39 C 0.3461(4) 0.6759(3) 0.8151(2) 0.0492(15) Uani 1 1 d . . .
C40 C 0.3572(4) 0.6043(3) 0.8143(3) 0.0623(19) Uani 1 1 d . . .
H40 H 0.3387 0.5760 0.8419 0.075 Uiso 1 1 calc R . .
C41 C 0.3966(4) 0.5756(3) 0.7712(3) 0.0655(19) Uani 1 1 d . . .
H41 H 0.4036 0.5272 0.7693 0.079 Uiso 1 1 calc R . .
C42 C 0.2855(4) 0.6747(3) 0.9020(3) 0.0535(16) Uani 1 1 d . . .
C43 C 0.3335(5) 0.6770(4) 0.9456(3) 0.073(2) Uani 1 1 d . . .
H43 H 0.3811 0.6989 0.9430 0.088 Uiso 1 1 calc R . .
C44 C 0.3108(4) 0.6467(4) 0.9934(3) 0.0667(19) Uani 1 1 d . . .
H44 H 0.3426 0.6495 1.0234 0.080 Uiso 1 1 calc R . .
C45 C 0.2412(3) 0.6122(3) 0.9970(2) 0.0473(14) Uani 1 1 d . . .
C46 C 0.2178(3) 0.5788(3) 1.0490(3) 0.0499(15) Uani 1 1 d . . .
C47 C 0.1949(4) 0.6075(4) 0.9523(3) 0.0610(18) Uani 1 1 d . . .
H47 H 0.1492 0.5822 0.9539 0.073 Uiso 1 1 calc R . .
C48 C 0.2165(4) 0.6406(4) 0.9046(3) 0.069(2) Uani 1 1 d . . .
H48 H 0.1843 0.6395 0.8748 0.083 Uiso 1 1 calc R . .
C49 C 0.6786(4) 0.6157(4) 0.5356(3) 0.0569(16) Uani 1 1 d . . .
H49 H 0.6802 0.5734 0.5168 0.068 Uiso 1 1 calc R . .
C50 C 0.6524(4) 0.6938(4) 0.5927(3) 0.0682(19) Uani 1 1 d . . .
H50 H 0.6304 0.7164 0.6221 0.082 Uiso 1 1 calc R . .
C51 C 0.7029(4) 0.7226(4) 0.5615(3) 0.0666(19) Uani 1 1 d . . .
H51 H 0.7235 0.7676 0.5643 0.080 Uiso 1 1 calc R . .
C52 C 0.8000(4) 0.6174(3) 0.4551(3) 0.0570(17) Uani 1 1 d . . .
H52 H 0.7848 0.5734 0.4677 0.068 Uiso 1 1 calc R . .
C53 C 0.7728(3) 0.6774(3) 0.4794(2) 0.0495(15) Uani 1 1 d . . .
C54 C 0.7964(4) 0.7429(4) 0.4605(3) 0.0632(17) Uani 1 1 d . . .
H54 H 0.7781 0.7838 0.4767 0.076 Uiso 1 1 calc R . .
C55 C 0.8471(4) 0.7473(4) 0.4175(3) 0.0626(18) Uani 1 1 d . . .
H55 H 0.8641 0.7912 0.4059 0.075 Uiso 1 1 calc R . .
C56 C 0.8730(3) 0.6866(3) 0.3914(3) 0.0502(15) Uani 1 1 d . . .
C57 C 0.8501(4) 0.6224(4) 0.4119(3) 0.0629(18) Uani 1 1 d . . .
H57 H 0.8687 0.5814 0.3963 0.075 Uiso 1 1 calc R . .
C58 C 0.9298(3) 0.6875(3) 0.3478(3) 0.0507(15) Uani 1 1 d . . .
C59 C 1.0031(4) 0.7176(3) 0.2809(2) 0.0506(15) Uani 1 1 d . . .
C60 C 1.0422(3) 0.7527(3) 0.2352(2) 0.0475(14) Uani 1 1 d . . .
C61 C 1.0422(4) 0.8242(3) 0.2266(3) 0.0572(17) Uani 1 1 d . . .
H61 H 1.0141 0.8538 0.2490 0.069 Uiso 1 1 calc R . .
C62 C 1.0852(4) 0.8526(3) 0.1836(3) 0.0573(17) Uani 1 1 d . . .
H62 H 1.0849 0.9009 0.1777 0.069 Uiso 1 1 calc R . .
C63 C 1.1262(3) 0.8110(3) 0.1513(2) 0.0443(14) Uani 1 1 d . . .
C64 C 1.1264(4) 0.7385(3) 0.1597(3) 0.0616(18) Uani 1 1 d . . .
H64 H 1.1545 0.7091 0.1373 0.074 Uiso 1 1 calc R . .
C65 C 1.0843(4) 0.7109(3) 0.2020(3) 0.0592(17) Uani 1 1 d . . .
H65 H 1.0849 0.6625 0.2078 0.071 Uiso 1 1 calc R . .
C66 C 1.1941(4) 0.9055(3) 0.0999(2) 0.0526(16) Uani 1 1 d . . .
H66 H 1.1777 0.9434 0.1206 0.063 Uiso 1 1 calc R . .
C67 C 1.2089(4) 0.7982(4) 0.0691(3) 0.068(2) Uani 1 1 d . . .
H67 H 1.2054 0.7497 0.0646 0.081 Uiso 1 1 calc R . .
C68 C 1.2493(4) 0.8435(3) 0.0385(3) 0.0641(18) Uani 1 1 d . . .
H68 H 1.2786 0.8314 0.0086 0.077 Uiso 1 1 calc R . .
C69 C 1.4152(4) 0.9604(3) -0.0477(3) 0.0585(17) Uani 1 1 d . . .
C70 C 1.4543(3) 0.9201(3) -0.0887(2) 0.0440(14) Uani 1 1 d . . .
C71 C 1.4478(3) 0.8482(3) -0.0904(2) 0.0470(14) Uani 1 1 d . . .
H71 H 1.4186 0.8253 -0.0644 0.056 Uiso 1 1 calc R . .
C72 C 1.4838(3) 0.8089(3) -0.1298(2) 0.0474(14) Uani 1 1 d . . .
H72 H 1.4793 0.7601 -0.1298 0.057 Uiso 1 1 calc R . .
C73 C 1.5256(3) 0.8412(3) -0.1684(2) 0.0469(14) Uani 1 1 d . . .
C74 C 1.5339(3) 0.9140(3) -0.1682(2) 0.0484(14) Uani 1 1 d . . .
H74 H 1.5626 0.9362 -0.1948 0.058 Uiso 1 1 calc R . .
C75 C 1.4989(3) 0.9530(3) -0.1279(2) 0.0499(15) Uani 1 1 d . . .
H75 H 1.5053 1.0016 -0.1271 0.060 Uiso 1 1 calc R . .
C76 C 1.3052(4) 1.0781(3) 0.1115(3) 0.0575(15) Uani 1 1 d . . .
C77 C 1.3408(3) 1.1153(3) 0.1578(2) 0.0434(13) Uani 1 1 d . . .
C78 C 1.4202(3) 1.1177(3) 0.1640(2) 0.0482(14) Uani 1 1 d . . .
H78 H 1.4509 1.0999 0.1366 0.058 Uiso 1 1 calc R . .
C79 C 1.4548(3) 1.1449(3) 0.2084(3) 0.0520(15) Uani 1 1 d . . .
H79 H 1.5080 1.1452 0.2117 0.062 Uiso 1 1 calc R . .
C80 C 1.4091(4) 1.1717(3) 0.2483(2) 0.0465(15) Uani 1 1 d . . .
C81 C 1.3293(4) 1.1742(4) 0.2433(2) 0.0581(17) Uani 1 1 d . . .
H81 H 1.2990 1.1949 0.2697 0.070 Uiso 1 1 calc R . .
C82 C 1.2967(4) 1.1448(3) 0.1979(3) 0.0586(16) Uani 1 1 d . . .
H82 H 1.2435 1.1450 0.1944 0.070 Uiso 1 1 calc R . .
N1 N 0.0952(3) 0.3912(2) 0.08668(17) 0.0393(10) Uani 1 1 d . . .
N2 N 0.0325(3) 0.3100(2) 0.04173(18) 0.0424(11) Uani 1 1 d . . .
N3 N -0.1180(3) 0.1024(3) -0.1312(3) 0.084(2) Uani 1 1 d . . .
N4 N -0.1637(4) 0.0780(3) -0.1727(3) 0.082(2) Uani 1 1 d . . .
N5 N -0.1803(3) 0.1924(2) -0.1636(2) 0.0465(12) Uani 1 1 d . . .
N6 N -0.2051(3) 0.2605(3) -0.1738(2) 0.0598(14) Uani 1 1 d . . .
H6A H -0.1664 0.2918 -0.1768 0.072 Uiso 1 1 d R . .
H6B H -0.2407 0.2757 -0.1503 0.072 Uiso 1 1 d R . .
N7 N -0.4390(3) 0.0909(2) -0.34380(19) 0.0438(11) Uani 1 1 d . . .
N8 N -0.5461(3) 0.0474(2) -0.37584(17) 0.0440(11) Uani 1 1 d . . .
N9 N 0.6349(3) 0.6268(3) 0.5777(2) 0.0547(13) Uani 1 1 d . . .
N10 N 0.7201(3) 0.6717(2) 0.5228(2) 0.0511(12) Uani 1 1 d . . .
N11 N 0.9765(4) 0.6368(3) 0.3391(2) 0.0689(16) Uani 1 1 d . . .
N12 N 1.0233(3) 0.6553(3) 0.2971(2) 0.0652(15) Uani 1 1 d . . .
N13 N 0.9438(3) 0.7411(3) 0.3114(2) 0.0501(12) Uani 1 1 d . . .
N14 N 0.8970(4) 0.7993(3) 0.3054(3) 0.083(2) Uani 1 1 d . . .
H14A H 0.8566 0.7926 0.2833 0.100 Uiso 1 1 d R . .
H14B H 0.9229 0.8386 0.2966 0.100 Uiso 1 1 d R . .
N15 N 1.1734(3) 0.8379(2) 0.1088(2) 0.0472(10) Uani 1 1 d . . .
N16 N 1.2401(3) 0.9107(3) 0.05857(19) 0.0517(12) Uani 1 1 d . . .
O1 O 0.5404(4) 0.4077(3) 0.5815(2) 0.0911(17) Uani 1 1 d . . .
O2 O 0.5108(3) 0.5122(3) 0.54927(19) 0.0668(12) Uani 1 1 d . . .
O3 O 0.3605(3) 0.3119(2) 0.37353(19) 0.0696(14) Uani 1 1 d . . .
O4 O 0.2176(2) 0.4536(2) 0.16366(16) 0.0493(10) Uani 1 1 d . . .
O5 O 0.1186(3) 0.4532(3) 0.21813(18) 0.0708(13) Uani 1 1 d . . .
O6 O 1.2347(3) 1.0747(3) 0.1097(3) 0.1011(19) Uani 1 1 d . . .
O7 O 1.3505(3) 1.0482(2) 0.07910(19) 0.0699(13) Uani 1 1 d . . .
O8 O 1.3632(4) 0.9311(3) -0.0208(2) 0.0941(14) Uani 1 1 d . . .
O9 O 1.4339(4) 1.0225(3) -0.0381(2) 0.0941(14) Uani 1 1 d . . .
O10 O 0.3058(3) 0.7106(2) 0.85520(17) 0.0719(14) Uani 1 1 d . . .
O11 O 0.1793(3) 0.5227(2) 1.04576(17) 0.0589(11) Uani 1 1 d . . .
O12 O 0.2353(3) 0.6067(3) 1.09295(17) 0.0759(14) Uani 1 1 d . . .
O13 O 1.4405(3) 1.2023(2) 0.29379(18) 0.0684(14) Uani 1 1 d . . .
O14 O 0.5006(3) 0.6269(3) 0.6516(2) 0.0883(12) Uani 1 1 d . . .
O15 O 0.4798(3) 0.5245(3) 0.6822(2) 0.0883(12) Uani 1 1 d . . .
O1W O 0.6417(3) 0.4936(2) 0.6449(2) 0.0776(14) Uani 1 1 d . . .
H1WA H 0.6266 0.4663 0.6200 0.093 Uiso 1 1 d R . .
H1WB H 0.6893 0.5019 0.6408 0.093 Uiso 1 1 d R . .
O2W O 1.2378(3) 1.0523(3) -0.0195(2) 0.0995(19) Uani 1 1 d . . .
H2WA H 1.1996 1.0204 -0.0200 0.119 Uiso 1 1 d R . .
H2WB H 1.2315 1.0621 -0.0526 0.119 Uiso 1 1 d R . .
O3W O 0.1557(5) 0.5746(4) 0.2909(3) 0.054(2) Uani 0.50 1 d P . .
H3WA H 0.1120 0.5936 0.2954 0.065 Uiso 0.50 1 d PR . .
H3WB H 0.1490 0.5318 0.2821 0.065 Uiso 0.50 1 d PR . .
O4W O 0.7823(8) 0.8724(6) 0.2267(6) 0.113(5) Uani 0.50 1 d P . .
H4WA H 0.7355 0.8822 0.2330 0.136 Uiso 0.50 1 d PR . .
H4WB H 0.7863 0.8560 0.1951 0.136 Uiso 0.50 1 d PR . .
O5W O 0.1209(3) 0.0944(2) 0.0381(2) 0.0783(15) Uani 1 1 d . . .
H5WA H 0.0824 0.0678 0.0438 0.094 Uiso 1 1 d R . .
H5WB H 0.1546 0.0859 0.0620 0.094 Uiso 1 1 d R . .
O6W O 0.3657(7) 0.6833(7) 0.1358(5) 0.114(4) Uani 0.50 1 d PU . .
H6WA H 0.4013 0.6593 0.1212 0.137 Uiso 0.50 1 d PR . .
H6WB H 0.3229 0.6658 0.1262 0.137 Uiso 0.50 1 d PR . .
O7W O 0.2233(6) 0.0767(5) 0.8750(3) 0.080(3) Uani 0.50 1 d P . .
H7WA H 0.2637 0.0774 0.8558 0.096 Uiso 0.50 1 d PR . .
O8W O 0.4522(6) 0.5726(5) 0.3521(4) 0.076(3) Uani 0.50 1 d P A 1
H8WA H 0.4237 0.5760 0.3850 0.091 Uiso 0.50 1 d PR A 1
H8WB H 0.4999 0.5791 0.3574 0.091 Uiso 0.50 1 d PR A 1
O9W O 0.4149(6) 0.5369(5) 0.2591(5) 0.092(4) Uani 0.50 1 d P B 2
H9WA H 0.4420 0.5209 0.2335 0.111 Uiso 0.50 1 d PR B 2
H9WB H 0.3780 0.5605 0.2460 0.111 Uiso 0.50 1 d PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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
O11 Zn1 O4 112.73(18) 1_554 .
O11 Zn1 N8 101.30(18) 1_554 3_455
O4 Zn1 N8 129.69(17) . 3_455
O11 Zn1 N1 101.31(18) 1_554 .
O4 Zn1 N1 101.75(17) . .
N8 Zn1 N1 106.74(18) 3_455 .
O7 Zn2 O8 119.7(2) . .
O7 Zn2 O2W 108.0(2) . .
O8 Zn2 O2W 109.4(3) . .
O7 Zn2 N16 111.6(2) . .
O8 Zn2 N16 95.4(2) . .
O2W Zn2 N16 112.5(2) . .
O2 Zn3 O14 116.5(2) . .
O2 Zn3 O1W 114.1(2) . .
O14 Zn3 O1W 122.9(2) . .
O2 Zn3 N9 104.5(2) . .
O14 Zn3 N9 94.5(2) . .
O1W Zn3 N9 97.0(2) . .
O2 Zn3 O15 102.6(2) . .
O14 Zn3 O15 57.5(2) . .
O1W Zn3 O15 87.4(2) . .
N9 Zn3 O15 147.8(2) . .
O2 Zn3 C35 113.9(2) . .
O14 Zn3 C35 29.0(2) . .
O1W Zn3 C35 105.0(2) . .
N9 Zn3 C35 121.4(2) . .
O15 Zn3 C35 28.60(19) . .
O2 Zn3 H1WA 89.9 . .
O14 Zn3 H1WA 142.6 . .
O1W Zn3 H1WA 24.2 . .
N9 Zn3 H1WA 104.4 . .
O15 Zn3 H1WA 92.6 . .
C35 Zn3 H1WA 117.6 . .
O1 C1 O2 122.4(6) . .
O1 C1 C2 119.7(6) . .
O2 C1 C2 117.9(6) . .
C7 C2 C3 116.2(6) . .
C7 C2 C1 121.7(6) . .
C3 C2 C1 122.0(6) . .
C4 C3 C2 122.9(6) . .
C4 C3 H3 118.6 . .
C2 C3 H3 118.6 . .
C3 C4 C5 117.8(6) . .
C3 C4 H4 121.1 . .
C5 C4 H4 121.1 . .
C6 C5 C4 121.2(6) . .
C6 C5 O3 115.7(5) . .
C4 C5 O3 123.1(5) . .
C5 C6 C7 119.0(6) . .
C5 C6 H6 120.5 . .
C7 C6 H6 120.5 . .
C6 C7 C2 122.8(6) . .
C6 C7 H7 118.6 . .
C2 C7 H7 118.6 . .
C14 C8 C9 120.5(6) . .
C14 C8 O3 119.6(6) . .
C9 C8 O3 119.8(6) . .
C10 C9 C8 119.2(6) . .
C10 C9 H9 120.4 . .
C8 C9 H9 120.4 . .
C9 C10 C11 121.2(6) . .
C9 C10 H10 119.4 . .
C11 C10 H10 119.4 . .
C13 C11 C10 118.0(5) . .
C13 C11 C12 120.8(5) . .
C10 C11 C12 121.3(5) . .
O5 C12 O4 121.6(5) . .
O5 C12 C11 118.7(5) . .
O4 C12 C11 119.7(5) . .
C14 C13 C11 120.3(6) . .
C14 C13 H13 119.8 . .
C11 C13 H13 119.8 . .
C13 C14 C8 120.7(6) . .
C13 C14 H14 119.6 . .
C8 C14 H14 119.6 . .
C16 C15 N1 109.1(5) . .
C16 C15 H15 125.4 . .
N1 C15 H15 125.4 . .
C15 C16 N2 106.4(5) . .
C15 C16 H16 126.8 . .
N2 C16 H16 126.8 . .
N1 C17 N2 111.6(5) . .
N1 C17 H17 124.2 . .
N2 C17 H17 124.2 . .
C19 C18 C23 119.9(5) . .
C19 C18 N2 119.2(5) . .
C23 C18 N2 120.9(5) . .
C20 C19 C18 120.1(6) . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C19 C20 C21 122.0(5) . .
C19 C20 H20 119.0 . .
C21 C20 H20 119.0 . .
C20 C21 C22 117.7(5) . .
C20 C21 C24 117.2(5) . .
C22 C21 C24 125.0(6) . .
C23 C22 C21 119.6(6) . .
C23 C22 H22 120.2 . .
C21 C22 H22 120.2 . .
C18 C23 C22 120.7(6) . .
C18 C23 H23 119.6 . .
C22 C23 H23 119.6 . .
N3 C24 N5 108.5(5) . .
N3 C24 C21 121.7(6) . .
N5 C24 C21 129.8(5) . .
N4 C25 N5 110.4(5) . .
N4 C25 C26 122.7(5) . .
N5 C25 C26 126.9(6) . .
C27 C26 C31 118.4(6) . .
C27 C26 C25 116.0(6) . .
C31 C26 C25 125.5(5) . .
C26 C27 C28 121.3(6) . .
C26 C27 H27 119.4 . .
C28 C27 H27 119.4 . .
C29 C28 C27 120.0(5) . .
C29 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
C28 C29 C30 120.1(5) . .
C28 C29 N7 120.7(5) . .
C30 C29 N7 119.2(5) . .
C29 C30 C31 119.3(6) . .
C29 C30 H30 120.4 . .
C31 C30 H30 120.4 . .
C26 C31 C30 120.8(6) . .
C26 C31 H31 119.6 . .
C30 C31 H31 119.6 . .
N7 C32 C33 107.8(5) . .
N7 C32 H32 126.1 . .
C33 C32 H32 126.1 . .
C32 C33 N8 108.3(6) . .
C32 C33 H33 125.9 . .
N8 C33 H33 125.9 . .
N8 C34 N7 111.1(5) . .
N8 C34 H34 124.5 . .
N7 C34 H34 124.5 . .
O15 C35 O14 120.8(7) . .
O15 C35 C36 119.7(6) . .
O14 C35 C36 119.5(6) . .
O15 C35 Zn3 68.6(4) . .
O14 C35 Zn3 52.5(4) . .
C36 C35 Zn3 170.4(5) . .
C37 C36 C41 119.1(5) . .
C37 C36 C35 120.3(5) . .
C41 C36 C35 120.6(6) . .
C38 C37 C36 121.0(5) . .
C38 C37 H37 119.5 . .
C36 C37 H37 119.5 . .
C37 C38 C39 118.9(6) . .
C37 C38 H38 120.6 . .
C39 C38 H38 120.6 . .
C40 C39 C38 122.2(6) . .
C40 C39 O10 123.5(5) . .
C38 C39 O10 114.2(5) . .
C39 C40 C41 118.1(6) . .
C39 C40 H40 121.0 . .
C41 C40 H40 121.0 . .
C40 C41 C36 120.7(6) . .
C40 C41 H41 119.7 . .
C36 C41 H41 119.7 . .
C48 C42 C43 120.9(6) . .
C48 C42 O10 119.7(6) . .
C43 C42 O10 119.3(6) . .
C42 C43 C44 119.6(7) . .
C42 C43 H43 120.2 . .
C44 C43 H43 120.2 . .
C43 C44 C45 120.4(7) . .
C43 C44 H44 119.8 . .
C45 C44 H44 119.8 . .
C47 C45 C44 119.5(6) . .
C47 C45 C46 120.8(5) . .
C44 C45 C46 119.7(6) . .
O12 C46 O11 123.0(6) . .
O12 C46 C45 120.5(6) . .
O11 C46 C45 116.5(6) . .
C45 C47 C48 120.0(6) . .
C45 C47 H47 120.0 . .
C48 C47 H47 120.0 . .
C42 C48 C47 119.4(6) . .
C42 C48 H48 120.3 . .
C47 C48 H48 120.3 . .
N9 C49 N10 112.3(6) . .
N9 C49 H49 123.9 . .
N10 C49 H49 123.9 . .
C51 C50 N9 112.4(6) . .
C51 C50 H50 123.8 . .
N9 C50 H50 123.8 . .
C50 C51 N10 105.5(6) . .
C50 C51 H51 127.2 . .
N10 C51 H51 127.2 . .
C53 C52 C57 120.0(6) . .
C53 C52 H52 120.0 . .
C57 C52 H52 120.0 . .
C52 C53 C54 119.5(6) . .
C52 C53 N10 119.6(5) . .
C54 C53 N10 120.9(6) . .
C55 C54 C53 120.0(6) . .
C55 C54 H54 120.0 . .
C53 C54 H54 120.0 . .
C54 C55 C56 120.8(6) . .
C54 C55 H55 119.6 . .
C56 C55 H55 119.6 . .
C57 C56 C55 117.7(6) . .
C57 C56 C58 118.5(6) . .
C55 C56 C58 123.4(6) . .
C56 C57 C52 121.9(6) . .
C56 C57 H57 119.1 . .
C52 C57 H57 119.1 . .
N11 C58 N13 109.4(5) . .
N11 C58 C56 123.0(6) . .
N13 C58 C56 127.6(6) . .
N12 C59 N13 109.4(5) . .
N12 C59 C60 121.6(6) . .
N13 C59 C60 129.0(6) . .
C65 C60 C61 118.9(6) . .
C65 C60 C59 116.7(5) . .
C61 C60 C59 124.3(6) . .
C60 C61 C62 119.6(6) . .
C60 C61 H61 120.2 . .
C62 C61 H61 120.2 . .
C63 C62 C61 120.9(6) . .
C63 C62 H62 119.5 . .
C61 C62 H62 119.5 . .
C62 C63 C64 119.7(6) . .
C62 C63 N15 122.7(5) . .
C64 C63 N15 117.6(5) . .
C65 C64 C63 119.3(6) . .
C65 C64 H64 120.4 . .
C63 C64 H64 120.4 . .
C60 C65 C64 121.6(6) . .
C60 C65 H65 119.2 . .
C64 C65 H65 119.2 . .
N16 C66 N15 111.3(5) . .
N16 C66 H66 124.3 . .
N15 C66 H66 124.3 . .
C68 C67 N15 106.7(6) . .
C68 C67 H67 126.7 . .
N15 C67 H67 126.7 . .
C67 C68 N16 109.0(6) . .
C67 C68 H68 125.5 . .
N16 C68 H68 125.5 . .
O9 C69 O8 120.4(6) . .
O9 C69 C70 120.8(6) . .
O8 C69 C70 118.7(5) . .
C71 C70 C75 118.0(5) . .
C71 C70 C69 120.7(5) . .
C75 C70 C69 121.3(5) . .
C70 C71 C72 121.5(5) . .
C70 C71 H71 119.2 . .
C72 C71 H71 119.2 . .
C73 C72 C71 120.1(5) . .
C73 C72 H72 119.9 . .
C71 C72 H72 119.9 . .
C72 C73 O13 116.1(5) . 2_874
C72 C73 C74 120.3(5) . .
O13 C73 C74 123.5(5) 2_874 .
C75 C74 C73 119.3(5) . .
C75 C74 H74 120.4 . .
C73 C74 H74 120.4 . .
C74 C75 C70 120.7(5) . .
C74 C75 H75 119.7 . .
C70 C75 H75 119.7 . .
O6 C76 O7 125.2(6) . .
O6 C76 C77 117.9(6) . .
O7 C76 C77 116.7(5) . .
C82 C77 C78 117.3(5) . .
C82 C77 C76 121.6(5) . .
C78 C77 C76 121.0(5) . .
C79 C78 C77 122.9(5) . .
C79 C78 H78 118.6 . .
C77 C78 H78 118.6 . .
C78 C79 C80 118.2(6) . .
C78 C79 H79 120.9 . .
C80 C79 H79 120.9 . .
C79 C80 O13 121.2(6) . .
C79 C80 C81 121.7(5) . .
O13 C80 C81 116.9(5) . .
C82 C81 C80 118.0(6) . .
C82 C81 H81 121.0 . .
C80 C81 H81 121.0 . .
C77 C82 C81 121.9(6) . .
C77 C82 H82 119.1 . .
C81 C82 H82 119.1 . .
C17 N1 C15 105.6(5) . .
C17 N1 Zn1 128.8(4) . .
C15 N1 Zn1 125.7(4) . .
C17 N2 C16 107.3(5) . .
C17 N2 C18 126.6(4) . .
C16 N2 C18 125.9(4) . .
C24 N3 N4 109.3(5) . .
C25 N4 N3 106.6(5) . .
C24 N5 C25 105.1(5) . .
C24 N5 N6 127.9(5) . .
C25 N5 N6 127.0(5) . .
N5 N6 H6A 113.5 . .
N5 N6 H6B 113.2 . .
H6A N6 H6B 110.9 . .
C32 N7 C34 107.0(5) . .
C32 N7 C29 128.7(5) . .
C34 N7 C29 124.3(5) . .
C34 N8 C33 105.8(5) . .
C34 N8 Zn1 127.8(4) . 3_444
C33 N8 Zn1 125.9(4) . 3_444
C49 N9 C50 103.9(6) . .
C49 N9 Zn3 125.2(5) . .
C50 N9 Zn3 130.9(4) . .
C49 N10 C51 105.8(5) . .
C49 N10 C53 126.5(5) . .
C51 N10 C53 127.6(5) . .
C58 N11 N12 108.3(5) . .
C59 N12 N11 108.0(5) . .
C59 N13 N14 130.6(5) . .
C59 N13 C58 104.9(5) . .
N14 N13 C58 123.8(5) . .
N13 N14 H14A 114.4 . .
N13 N14 H14B 113.2 . .
H14A N14 H14B 111.2 . .
C66 N15 C67 106.4(5) . .
C66 N15 C63 127.7(5) . .
C67 N15 C63 125.8(5) . .
C66 N16 C68 106.5(5) . .
C66 N16 Zn2 134.4(4) . .
C68 N16 Zn2 118.9(4) . .
C1 O2 Zn3 117.1(4) . .
C5 O3 C8 119.9(5) . .
C12 O4 Zn1 109.3(3) . .
C76 O7 Zn2 115.0(4) . .
C69 O8 Zn2 117.1(4) . .
C39 O10 C42 119.7(5) . .
C46 O11 Zn1 117.5(4) . 1_556
C80 O13 C73 118.2(4) . 2_875
C35 O14 Zn3 98.5(4) . .
C35 O15 Zn3 82.8(4) . .
Zn3 O1W H1WA 80.1 . .
Zn3 O1W H1WB 121.3 . .
H1WA O1W H1WB 109.0 . .
Zn2 O2W H2WA 91.3 . .
Zn2 O2W H2WB 138.8 . .
H2WA O2W H2WB 92.2 . .
H3WA O3W H3WB 108.5 . .
H4WA O4W H4WB 109.1 . .
H5WA O5W H5WB 108.5 . .
H6WA O6W H6WB 108.0 . .
H8WA O8W H8WB 111.4 . .
H9WA O9W H9WB 108.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O11 1.956(4) 1_554
Zn1 O4 1.983(4) .
Zn1 N8 2.007(4) 3_455
Zn1 N1 2.012(4) .
Zn2 O7 1.930(4) .
Zn2 O8 1.936(5) .
Zn2 O2W 1.953(5) .
Zn2 N16 2.037(5) .
Zn3 O2 1.937(4) .
Zn3 O14 2.010(5) .
Zn3 O1W 2.010(5) .
Zn3 N9 2.041(5) .
Zn3 O15 2.352(5) .
Zn3 C35 2.506(7) .
Zn3 H1WA 2.0430 .
C1 O1 1.224(8) .
C1 O2 1.287(8) .
C1 C2 1.470(8) .
C2 C7 1.373(8) .
C2 C3 1.396(9) .
C3 C4 1.377(9) .
C3 H3 0.9300 .
C4 C5 1.381(8) .
C4 H4 0.9300 .
C5 C6 1.372(8) .
C5 O3 1.387(7) .
C6 C7 1.372(9) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C14 1.381(9) .
C8 C9 1.383(9) .
C8 O3 1.392(7) .
C9 C10 1.354(9) .
C9 H9 0.9300 .
C10 C11 1.431(8) .
C10 H10 0.9300 .
C11 C13 1.385(8) .
C11 C12 1.483(8) .
C12 O5 1.230(7) .
C12 O4 1.279(7) .
C13 C14 1.366(9) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.354(8) .
C15 N1 1.381(7) .
C15 H15 0.9300 .
C16 N2 1.371(7) .
C16 H16 0.9300 .
C17 N1 1.321(7) .
C17 N2 1.334(7) .
C17 H17 0.9300 .
C18 C19 1.358(8) .
C18 C23 1.363(8) .
C18 N2 1.444(7) .
C19 C20 1.355(8) .
C19 H19 0.9300 .
C20 C21 1.376(8) .
C20 H20 0.9300 .
C21 C22 1.395(8) .
C21 C24 1.467(8) .
C22 C23 1.380(9) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 N3 1.312(8) .
C24 N5 1.374(8) .
C25 N4 1.300(8) .
C25 N5 1.384(7) .
C25 C26 1.478(8) .
C26 C27 1.361(8) .
C26 C31 1.384(9) .
C27 C28 1.374(8) .
C27 H27 0.9300 .
C28 C29 1.367(8) .
C28 H28 0.9300 .
C29 C30 1.371(8) .
C29 N7 1.432(7) .
C30 C31 1.386(9) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 N7 1.332(8) .
C32 C33 1.351(9) .
C32 H32 0.9300 .
C33 N8 1.373(7) .
C33 H33 0.9300 .
C34 N8 1.310(7) .
C34 N7 1.346(7) .
C34 H34 0.9300 .
C35 O15 1.209(8) .
C35 O14 1.229(8) .
C35 C36 1.505(9) .
C36 C37 1.388(8) .
C36 C41 1.389(8) .
C37 C38 1.356(8) .
C37 H37 0.9300 .
C38 C39 1.383(8) .
C38 H38 0.9300 .
C39 C40 1.374(9) .
C39 O10 1.385(7) .
C40 C41 1.384(9) .
C40 H40 0.9300 .
C41 H41 0.9300 .
C42 C48 1.365(9) .
C42 C43 1.370(10) .
C42 O10 1.395(7) .
C43 C44 1.377(9) .
C43 H43 0.9300 .
C44 C45 1.381(9) .
C44 H44 0.9300 .
C45 C47 1.375(9) .
C45 C46 1.498(8) .
C46 O12 1.251(7) .
C46 O11 1.262(7) .
C47 C48 1.394(9) .
C47 H47 0.9300 .
C48 H48 0.9300 .
C49 N9 1.311(8) .
C49 N10 1.326(8) .
C49 H49 0.9300 .
C50 C51 1.294(9) .
C50 N9 1.363(9) .
C50 H50 0.9300 .
C51 N10 1.396(8) .
C51 H51 0.9300 .
C52 C53 1.374(9) .
C52 C57 1.387(9) .
C52 H52 0.9300 .
C53 C54 1.392(9) .
C53 N10 1.420(7) .
C54 C55 1.390(9) .
C54 H54 0.9300 .
C55 C56 1.397(9) .
C55 H55 0.9300 .
C56 C57 1.380(9) .
C56 C58 1.469(8) .
C57 H57 0.9300 .
C58 N11 1.278(8) .
C58 N13 1.384(8) .
C59 N12 1.300(8) .
C59 N13 1.358(8) .
C59 C60 1.482(8) .
C60 C65 1.361(9) .
C60 C61 1.375(8) .
C61 C62 1.412(9) .
C61 H61 0.9300 .
C62 C63 1.335(8) .
C62 H62 0.9300 .
C63 C64 1.392(8) .
C63 N15 1.432(7) .
C64 C65 1.384(9) .
C64 H64 0.9300 .
C65 H65 0.9300 .
C66 N16 1.307(7) .
C66 N15 1.352(7) .
C66 H66 0.9300 .
C67 C68 1.348(9) .
C67 N15 1.386(8) .
C67 H67 0.9300 .
C68 N16 1.381(8) .
C68 H68 0.9300 .
C69 O9 1.247(7) .
C69 O8 1.254(8) .
C69 C70 1.444(9) .
C70 C71 1.372(8) .
C70 C75 1.395(8) .
C71 C72 1.381(8) .
C71 H71 0.9300 .
C72 C73 1.351(8) .
C72 H72 0.9300 .
C73 O13 1.385(7) 2_874
C73 C74 1.389(8) .
C74 C75 1.386(8) .
C74 H74 0.9300 .
C75 H75 0.9300 .
C76 O6 1.230(7) .
C76 O7 1.262(8) .
C76 C77 1.485(9) .
C77 C82 1.379(8) .
C77 C78 1.392(8) .
C78 C79 1.361(8) .
C78 H78 0.9300 .
C79 C80 1.370(8) .
C79 H79 0.9300 .
C80 O13 1.383(7) .
C80 C81 1.396(9) .
C81 C82 1.379(9) .
C81 H81 0.9300 .
C82 H82 0.9300 .
N3 N4 1.382(7) .
N5 N6 1.387(7) .
N6 H6A 0.9000 .
N6 H6B 0.9000 .
N8 Zn1 2.007(4) 3_444
N11 N12 1.370(7) .
N13 N14 1.382(7) .
N14 H14A 0.8999 .
N14 H14B 0.8999 .
O11 Zn1 1.956(4) 1_556
O13 C73 1.385(7) 2_875
O1W H1WA 0.8499 .
O1W H1WB 0.8499 .
O2W H2WA 0.8999 .
O2W H2WB 0.8499 .
O3W H3WA 0.8499 .
O3W H3WB 0.8501 .
O4W H4WA 0.8498 .
O4W H4WB 0.8501 .
O5W H5WA 0.8500 .
O5W H5WB 0.8500 .
O6W H6WA 0.8499 .
O6W H6WB 0.8501 .
O7W H7WA 0.8501 .
O8W H8WA 0.9600 .
O8W H8WB 0.8498 .
O9W H9WA 0.8499 .
O9W H9WB 0.8496 .
