#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/62/7206288.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_7206288
loop_
_publ_author_name
'Li, Shun-Li'
'Tan, Ke'
'Lan, Ya-Qian'
'Qin, Jun-Sheng'
'Li, Mei-Na'
'Du, Dong-Ying'
'Su, Zhong-Min'
_publ_section_title
;
 A novel 3-connected [3 + 3] topological net showing both rotaxane- and
 catenane-like motifs
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              4945
_journal_paper_doi               10.1039/c1ce05277b
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C174 H158 N24 O37 Zn6'
_chemical_formula_weight         3569.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.420(5)
_cell_angle_beta                 98.059(5)
_cell_angle_gamma                96.035(5)
_cell_formula_units_Z            1
_cell_length_a                   11.385(5)
_cell_length_b                   11.484(5)
_cell_length_c                   32.225(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.02
_cell_volume                     4123(3)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    "'Diamond V3.2d (Crystal Impact, 2008)"
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.985
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            20827
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1846
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1085
_refine_ls_number_reflns         14355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0743P)²+0.2359P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1555
_reflns_number_gt                8769
_reflns_number_total             14355
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05277b.txt
_cod_data_source_block           1
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7206288
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0291(5) 0.8858(5) 0.53523(15) 0.0699(13) Uani 1 1 d . . .
C2 C -0.0296(5) 0.7827(5) 0.54269(19) 0.0898(17) Uani 1 1 d . . .
H2 H -0.1034 0.7550 0.5267 0.108 Uiso 1 1 calc R . .
C3 C 0.0169(5) 0.7195(5) 0.57300(18) 0.0767(15) Uani 1 1 d . . .
H3 H -0.0258 0.6493 0.5774 0.092 Uiso 1 1 calc R . .
C4 C 0.1248(4) 0.7561(4) 0.59726(14) 0.0582(11) Uani 1 1 d . . .
C5 C 0.1841(5) 0.8611(5) 0.58992(18) 0.0837(16) Uani 1 1 d . . .
H5 H 0.2579 0.8889 0.6059 0.100 Uiso 1 1 calc R . .
C6 C 0.1362(5) 0.9257(5) 0.55931(19) 0.0853(16) Uani 1 1 d . . .
H6 H 0.1772 0.9970 0.5551 0.102 Uiso 1 1 calc R . .
C7 C 0.1822(5) 0.6834(5) 0.62912(17) 0.0723(14) Uani 1 1 d . . .
C8 C 0.2453(5) 0.3330(6) 0.60647(18) 0.0811(17) Uani 1 1 d . . .
C9 C 0.3147(4) 0.2383(4) 0.58449(16) 0.0604(12) Uani 1 1 d . . .
C10 C 0.3854(4) 0.1660(5) 0.60603(16) 0.0705(14) Uani 1 1 d . . .
H10 H 0.3933 0.1711 0.6353 0.085 Uiso 1 1 calc R . .
C11 C 0.4442(4) 0.0867(4) 0.58470(18) 0.0734(14) Uani 1 1 d . . .
H11 H 0.4909 0.0380 0.5995 0.088 Uiso 1 1 calc R . .
C12 C 0.4342(5) 0.0791(4) 0.54166(18) 0.0719(14) Uani 1 1 d . . .
C13 C 0.3641(5) 0.1498(5) 0.52021(17) 0.0768(15) Uani 1 1 d . . .
H13 H 0.3564 0.1444 0.4910 0.092 Uiso 1 1 calc R . .
C14 C 0.3048(5) 0.2287(4) 0.54130(18) 0.0744(14) Uani 1 1 d . . .
H14 H 0.2573 0.2761 0.5262 0.089 Uiso 1 1 calc R . .
C15 C 0.4993(5) 0.0005(5) 0.52027(16) 0.119(2) Uani 0.50 1 d P . .
C16 C 0.4235(5) 0.6342(5) 0.71897(15) 0.0718(14) Uani 1 1 d . . .
H16 H 0.4301 0.6849 0.6983 0.086 Uiso 1 1 calc R . .
C17 C 0.3579(6) 0.4965(5) 0.75402(19) 0.0949(19) Uani 1 1 d . . .
H17 H 0.3108 0.4332 0.7617 0.114 Uiso 1 1 calc R . .
C18 C 0.4577(6) 0.5528(6) 0.7769(2) 0.103(2) Uani 1 1 d . . .
H18 H 0.4920 0.5365 0.8033 0.123 Uiso 1 1 calc R . .
C19 C 0.6092(5) 0.7245(6) 0.76648(16) 0.0939(19) Uani 1 1 d . . .
H19A H 0.6134 0.7793 0.7454 0.113 Uiso 1 1 calc R . .
H19B H 0.6792 0.6829 0.7675 0.113 Uiso 1 1 calc R . .
C20 C 0.6089(5) 0.7920(5) 0.80894(16) 0.0715(14) Uani 1 1 d . . .
C21 C 0.6738(5) 0.7643(5) 0.84483(16) 0.0805(15) Uani 1 1 d . . .
H21 H 0.7216 0.7036 0.8436 0.097 Uiso 1 1 calc R . .
C22 C 0.6678(5) 0.8279(5) 0.88330(16) 0.0757(14) Uani 1 1 d . . .
H22 H 0.7129 0.8091 0.9076 0.091 Uiso 1 1 calc R . .
C23 C 0.5977(4) 0.9169(4) 0.88652(14) 0.0567(11) Uani 1 1 d . . .
C24 C 0.5349(5) 0.9459(5) 0.85041(17) 0.0813(15) Uani 1 1 d . . .
H24 H 0.4886 1.0078 0.8517 0.098 Uiso 1 1 calc R . .
C25 C 0.5400(5) 0.8825(6) 0.81149(16) 0.0876(17) Uani 1 1 d . . .
H25 H 0.4962 0.9021 0.7871 0.105 Uiso 1 1 calc R . .
C26 C 0.5895(4) 0.9800(4) 0.92914(14) 0.0656(13) Uani 1 1 d . . .
H26A H 0.6591 0.9696 0.9489 0.079 Uiso 1 1 calc R . .
H26B H 0.5900 1.0637 0.9268 0.079 Uiso 1 1 calc R . .
C27 C 0.4689(4) 0.8534(4) 0.97062(13) 0.0553(11) Uani 1 1 d . . .
H27 H 0.5310 0.8133 0.9815 0.066 Uiso 1 1 calc R . .
C28 C 0.2971(4) 0.9118(4) 0.95708(15) 0.0672(13) Uani 1 1 d . . .
H28 H 0.2165 0.9196 0.9567 0.081 Uiso 1 1 calc R . .
C29 C 0.3724(5) 0.9752(5) 0.93679(17) 0.0777(15) Uani 1 1 d . . .
H29 H 0.3538 1.0343 0.9200 0.093 Uiso 1 1 calc R . .
C30 C 0.1609(4) 0.4905(4) 0.96706(14) 0.0619(12) Uani 1 1 d . . .
H30 H 0.2251 0.4485 0.9738 0.074 Uiso 1 1 calc R . .
C31 C 0.0537(5) 0.4452(4) 0.94534(16) 0.0707(14) Uani 1 1 d . . .
H31 H 0.0309 0.3667 0.9347 0.085 Uiso 1 1 calc R . .
C32 C 0.0527(4) 0.6305(4) 0.96171(14) 0.0577(11) Uani 1 1 d . . .
H32 H 0.0271 0.7048 0.9642 0.069 Uiso 1 1 calc R . .
C33 C -0.1376(4) 0.5271(5) 0.92038(15) 0.0729(14) Uani 1 1 d . . .
H33A H -0.1658 0.6033 0.9252 0.088 Uiso 1 1 calc R . .
H33B H -0.1877 0.4705 0.9327 0.088 Uiso 1 1 calc R . .
C34 C -0.1510(4) 0.4923(4) 0.87410(14) 0.0595(12) Uani 1 1 d . . .
C35 C -0.2568(4) 0.4374(5) 0.85273(16) 0.0793(15) Uani 1 1 d . . .
H35 H -0.3205 0.4203 0.8672 0.095 Uiso 1 1 calc R . .
C36 C -0.2706(5) 0.4069(6) 0.80944(17) 0.0920(18) Uani 1 1 d . . .
H36 H -0.3441 0.3704 0.7954 0.110 Uiso 1 1 calc R . .
C37 C -0.1801(4) 0.4286(5) 0.78700(15) 0.0701(13) Uani 1 1 d . . .
C38 C -0.0746(5) 0.4812(6) 0.80839(16) 0.099(2) Uani 1 1 d . . .
H38 H -0.0105 0.4961 0.7939 0.119 Uiso 1 1 calc R . .
C39 C -0.0595(5) 0.5135(6) 0.85163(16) 0.095(2) Uani 1 1 d . . .
H39 H 0.0141 0.5502 0.8655 0.114 Uiso 1 1 calc R . .
C40 C -0.2036(5) 0.3960(6) 0.73956(15) 0.0886(17) Uani 1 1 d . . .
H40A H -0.2614 0.3261 0.7330 0.106 Uiso 1 1 calc R . .
H40B H -0.2380 0.4595 0.7263 0.106 Uiso 1 1 calc R . .
C41 C -0.0504(6) 0.2682(6) 0.71822(18) 0.0928(18) Uani 1 1 d . . .
H41 H -0.0832 0.1973 0.7259 0.111 Uiso 1 1 calc R . .
C42 C 0.0503(6) 0.2874(5) 0.70124(17) 0.0819(15) Uani 1 1 d . . .
H42 H 0.0989 0.2301 0.6949 0.098 Uiso 1 1 calc R . .
C43 C -0.0200(5) 0.4509(5) 0.70684(15) 0.0695(13) Uani 1 1 d . . .
H43 H -0.0316 0.5294 0.7053 0.083 Uiso 1 1 calc R . .
C44 C 0.4887(4) 0.6505(5) 1.05895(15) 0.0609(12) Uani 1 1 d . . .
C45 C 0.5634(4) 0.5777(4) 1.08522(13) 0.0533(11) Uani 1 1 d . . .
C46 C 0.6631(4) 0.6323(4) 1.11288(15) 0.0638(12) Uani 1 1 d . . .
H46 H 0.6824 0.7134 1.1141 0.077 Uiso 1 1 calc R . .
C47 C 0.7333(4) 0.5700(4) 1.13824(16) 0.0704(13) Uani 1 1 d . . .
H47 H 0.7982 0.6088 1.1570 0.085 Uiso 1 1 calc R . .
C48 C 0.7080(4) 0.4511(4) 1.13585(15) 0.0644(12) Uani 1 1 d . . .
C49 C 0.6106(4) 0.3934(4) 1.10895(16) 0.0730(14) Uani 1 1 d . . .
H49 H 0.5933 0.3120 1.1075 0.088 Uiso 1 1 calc R . .
C50 C 0.5380(4) 0.4578(4) 1.08381(16) 0.0662(13) Uani 1 1 d . . .
H50 H 0.4714 0.4191 1.0658 0.079 Uiso 1 1 calc R . .
C51 C 0.7809(6) 0.2797(5) 1.1612(2) 0.103(2) Uani 1 1 d . . .
H51A H 0.7946 0.2457 1.1338 0.124 Uiso 1 1 calc R . .
H51B H 0.7013 0.2488 1.1653 0.124 Uiso 1 1 calc R . .
C52 C 0.8709(5) 0.2460(5) 1.19477(19) 0.0803(15) Uani 1 1 d . . .
C53 C 0.9737(6) 0.2051(6) 1.18518(19) 0.0990(19) Uani 1 1 d . . .
H53 H 0.9880 0.1980 1.1574 0.119 Uiso 1 1 calc R . .
C54 C 1.0574(5) 0.1742(6) 1.2170(2) 0.101(2) Uani 1 1 d . . .
H54 H 1.1272 0.1469 1.2103 0.121 Uiso 1 1 calc R . .
C55 C 1.0371(5) 0.1840(5) 1.25844(17) 0.0814(16) Uani 1 1 d . . .
C56 C 0.9365(6) 0.2276(5) 1.26794(18) 0.0850(16) Uani 1 1 d . . .
H56 H 0.9233 0.2374 1.2958 0.102 Uiso 1 1 calc R . .
C57 C 0.8543(6) 0.2573(5) 1.2365(2) 0.0896(17) Uani 1 1 d . . .
H57 H 0.7854 0.2859 1.2435 0.108 Uiso 1 1 calc R . .
C58 C 1.1238(7) 0.1459(6) 1.2942(2) 0.0908(18) Uani 1 1 d . . .
C59 C 1.4427(6) -0.0649(6) 1.29843(18) 0.0854(16) Uani 1 1 d . . .
C60 C 1.5476(6) -0.0821(5) 1.27527(17) 0.0766(15) Uani 1 1 d . . .
C61 C 1.6536(5) -0.0167(5) 1.28662(18) 0.0837(16) Uani 1 1 d . . .
H61 H 1.6637 0.0428 1.3089 0.100 Uiso 1 1 calc R . .
C62 C 1.7485(6) -0.0369(6) 1.2653(2) 0.105(2) Uani 1 1 d . . .
H62 H 1.8232 0.0060 1.2742 0.126 Uiso 1 1 calc R . .
C63 C 1.7319(8) -0.1199(6) 1.2313(2) 0.110(2) Uani 1 1 d . . .
C64 C 1.6264(8) -0.1834(6) 1.2199(2) 0.127(3) Uani 1 1 d . . .
H64 H 1.6158 -0.2412 1.1970 0.153 Uiso 1 1 calc R . .
C65 C 1.5329(7) -0.1659(6) 1.2410(2) 0.125(3) Uani 1 1 d . . .
H65 H 1.4592 -0.2108 1.2322 0.150 Uiso 1 1 calc R . .
C66 C 1.8675(12) -0.0851(8) 1.1876(5) 0.289(10) Uani 1 1 d . . .
H66A H 1.9077 -0.0189 1.2072 0.347 Uiso 1 1 calc R . .
H66B H 1.8008 -0.0555 1.1714 0.347 Uiso 1 1 calc R . .
C67 C 1.9459(11) -0.1051(6) 1.1593(4) 0.158(5) Uani 1 1 d . . .
C68 C 2.0557(9) -0.1438(7) 1.1671(2) 0.155(4) Uani 1 1 d . . .
H68 H 2.0854 -0.1597 1.1941 0.186 Uiso 1 1 calc R . .
C69 C 2.1228(7) -0.1595(5) 1.1344(2) 0.107(2) Uani 1 1 d . . .
H69 H 2.1975 -0.1855 1.1396 0.128 Uiso 1 1 calc R . .
C70 C 2.0804(4) -0.1374(4) 1.09554(17) 0.0635(12) Uani 1 1 d . . .
C71 C 1.9711(5) -0.0960(6) 1.0892(2) 0.107(2) Uani 1 1 d . . .
H71 H 1.9409 -0.0785 1.0625 0.128 Uiso 1 1 calc R . .
C72 C 1.9066(7) -0.0803(8) 1.1209(4) 0.147(4) Uani 1 1 d . . .
H72 H 1.8332 -0.0516 1.1157 0.177 Uiso 1 1 calc R . .
C73 C 2.1467(4) -0.1630(4) 1.05869(14) 0.0505(10) Uani 1 1 d . . .
C74 C 1.2987(5) 0.2669(5) 1.40682(16) 0.0774(15) Uani 1 1 d . . .
H74 H 1.2171 0.2522 1.4075 0.093 Uiso 1 1 calc R . .
C75 C 1.3705(5) 0.3580(5) 1.42839(16) 0.0769(15) Uani 1 1 d . . .
H75 H 1.3492 0.4174 1.4465 0.092 Uiso 1 1 calc R . .
C76 C 1.4726(4) 0.2490(4) 1.39133(13) 0.0581(11) Uani 1 1 d . . .
H76 H 1.5361 0.2215 1.3797 0.070 Uiso 1 1 calc R . .
C77 C 1.5916(5) 0.4273(4) 1.43429(15) 0.0739(14) Uani 1 1 d . . .
H77A H 1.5710 0.5071 1.4377 0.089 Uiso 1 1 calc R . .
H77B H 1.6443 0.4238 1.4131 0.089 Uiso 1 1 calc R . .
C78 C 1.6584(4) 0.4016(4) 1.47538(13) 0.0565(11) Uani 1 1 d . . .
C79 C 1.7776(4) 0.4388(4) 1.48566(16) 0.0698(13) Uani 1 1 d . . .
H79 H 1.8175 0.4772 1.4666 0.084 Uiso 1 1 calc R . .
C80 C 1.8405(4) 0.4202(5) 1.52438(16) 0.0716(13) Uani 1 1 d . . .
H80 H 1.9219 0.4460 1.5307 0.086 Uiso 1 1 calc R . .
C81 C 1.7847(4) 0.3648(4) 1.55319(14) 0.0614(12) Uani 1 1 d . . .
C82 C 1.6636(5) 0.3275(5) 1.54290(16) 0.0798(15) Uani 1 1 d . . .
H82 H 1.6235 0.2891 1.5619 0.096 Uiso 1 1 calc R . .
C83 C 1.6019(5) 0.3469(5) 1.50463(16) 0.0780(15) Uani 1 1 d . . .
H83 H 1.5202 0.3225 1.4985 0.094 Uiso 1 1 calc R . .
C84 C 1.8505(5) 0.3526(4) 1.59639(16) 0.0738(14) Uani 1 1 d . . .
H84A H 1.9334 0.3852 1.5981 0.089 Uiso 1 1 calc R . .
H84B H 1.8160 0.3981 1.6175 0.089 Uiso 1 1 calc R . .
C85 C 1.9209(5) 0.1489(6) 1.59550(19) 0.0901(17) Uani 1 1 d . . .
H85 H 1.9844 0.1619 1.5806 0.108 Uiso 1 1 calc R . .
C86 C 1.8860(5) 0.0498(5) 1.61045(19) 0.0861(17) Uani 1 1 d . . .
H86 H 1.9212 -0.0194 1.6075 0.103 Uiso 1 1 calc R . .
C87 C 1.7693(4) 0.1742(5) 1.62764(14) 0.0610(12) Uani 1 1 d . . .
H87 H 1.7091 0.2092 1.6389 0.073 Uiso 1 1 calc R . .
C88 C -0.0289(5) 0.9510(4) 0.50397(15) 0.1007(16) Uani 0.50 1 d P . .
N1 N 0.0712(4) 0.4044(4) 0.69460(12) 0.0649(10) Uani 1 1 d . . .
N2 N -0.0945(4) 0.3734(5) 0.72182(12) 0.0723(11) Uani 1 1 d . . .
N3 N -0.0148(3) 0.5337(3) 0.94164(10) 0.0545(9) Uani 1 1 d . . .
N4 N 0.1600(3) 0.6078(3) 0.97749(10) 0.0518(9) Uani 1 1 d . . .
N5 N 0.3587(3) 0.8338(3) 0.97846(11) 0.0542(9) Uani 1 1 d . . .
N6 N 0.4810(3) 0.9363(3) 0.94551(11) 0.0564(9) Uani 1 1 d . . .
N7 N 0.5013(4) 0.6397(4) 0.75430(13) 0.0806(13) Uani 1 1 d . . .
N8 N 0.3357(4) 0.5477(4) 0.71697(12) 0.0683(11) Uani 1 1 d . . .
N9 N 1.3624(3) 0.1978(3) 1.38346(12) 0.0620(10) Uani 1 1 d . . .
N10 N 1.4815(4) 0.3468(3) 1.41857(11) 0.0649(10) Uani 1 1 d . . .
N11 N 1.8458(4) 0.2288(4) 1.60606(12) 0.0689(11) Uani 1 1 d . . .
N12 N 1.7894(3) 0.0649(4) 1.63108(12) 0.0643(10) Uani 1 1 d . . .
O1 O 0.2897(4) 0.3664(4) 0.64161(14) 0.1022(13) Uani 1 1 d . . .
O2 O 0.1563(4) 0.3576(4) 0.58615(14) 0.1057(13) Uani 1 1 d . . .
O1W O 1.8989(5) -0.1252(4) 0.97417(17) 0.1394(18) Uani 1 1 d . . .
O3 O 0.2870(4) 0.7099(5) 0.64415(15) 0.1264(17) Uani 1 1 d . . .
O2W O 0.5508(5) 0.3893(6) 0.6682(3) 0.232(4) Uani 1 1 d . . .
O4 O 0.1179(4) 0.5977(3) 0.63829(12) 0.0864(11) Uani 1 1 d . . .
O3W O 1.7118(7) -0.2591(7) 0.9972(3) 0.227(3) Uani 1 1 d . . .
O5 O -0.0289(5) 0.9510(4) 0.50397(15) 0.1007(16) Uani 0.50 1 d P . .
O4W O 0.7313(10) 0.5833(10) 0.6772(4) 0.149(4) Uiso 0.50 1 d P . .
O6 O 0.3927(3) 0.5990(3) 1.03727(10) 0.0659(8) Uani 1 1 d . . .
O7 O 0.5207(4) 0.7573(3) 1.05940(13) 0.0982(13) Uani 1 1 d . . .
O8 O 1.1010(5) 0.1620(5) 1.33016(18) 0.152(2) Uani 1 1 d . . .
O9 O 1.2031(4) 0.0976(6) 1.28517(17) 0.135(2) Uani 1 1 d . . .
O10 O 0.7886(3) 0.3976(3) 1.16214(12) 0.0941(12) Uani 1 1 d . . .
O11 O 1.4462(3) 0.0302(3) 1.32038(11) 0.0753(9) Uani 1 1 d . . .
O12 O 1.3616(5) -0.1433(5) 1.2948(2) 0.192(3) Uani 1 1 d . . .
O13 O 2.2285(3) -0.2262(3) 1.06470(9) 0.0604(8) Uani 1 1 d . . .
O14 O 2.1159(3) -0.1235(3) 1.02514(11) 0.0791(10) Uani 1 1 d . . .
O15 O 1.8278(7) -0.1432(6) 1.2066(2) 0.198(3) Uani 1 1 d . . .
O16 O 0.4993(5) 0.0005(5) 0.52027(16) 0.119(2) Uani 0.50 1 d P . .
Zn1 Zn 0.29466(4) 0.71546(4) 1.014007(15) 0.05037(15) Uani 1 1 d . . .
Zn2 Zn 1.29385(4) 0.05812(5) 1.339211(16) 0.05839(17) Uani 1 1 d . . .
Zn3 Zn 0.20404(5) 0.48761(5) 0.668714(16) 0.05950(17) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 118.5(5) . . ?
C2 C1 C88 118.1(5) . . ?
C6 C1 C88 123.3(5) . . ?
C3 C2 C1 121.4(5) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 121.6(5) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C5 117.1(5) . . ?
C3 C4 C7 122.6(5) . . ?
C5 C4 C7 120.2(5) . . ?
C4 C5 C6 121.2(5) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 120.2(5) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
O3 C7 O4 123.8(5) . . ?
O3 C7 C4 119.4(5) . . ?
O4 C7 C4 116.8(5) . . ?
O1 C8 O2 130.3(7) . . ?
O1 C8 C9 112.8(5) . . ?
O2 C8 C9 116.9(5) . . ?
C14 C9 C10 118.3(5) . . ?
C14 C9 C8 117.6(5) . . ?
C10 C9 C8 124.1(5) . . ?
C11 C10 C9 120.7(5) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 120.1(5) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 119.4(5) . . ?
C13 C12 C15 121.1(5) . . ?
C11 C12 C15 119.5(6) . . ?
C12 C13 C14 120.7(5) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C9 120.7(5) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
O16 C15 C15 0.000(8) 2_656 2_656 ?
O16 C15 C12 120.9(8) 2_656 . ?
C15 C15 C12 120.9(8) 2_656 . ?
N8 C16 N7 111.5(5) . . ?
N8 C16 H16 124.2 . . ?
N7 C16 H16 124.2 . . ?
C18 C17 N8 108.6(6) . . ?
C18 C17 H17 125.7 . . ?
N8 C17 H17 125.7 . . ?
C17 C18 N7 107.8(5) . . ?
C17 C18 H18 126.1 . . ?
N7 C18 H18 126.1 . . ?
N7 C19 C20 111.1(4) . . ?
N7 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
N7 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C21 C20 C25 119.2(5) . . ?
C21 C20 C19 122.0(5) . . ?
C25 C20 C19 118.8(5) . . ?
C20 C21 C22 119.4(5) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 122.1(5) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C24 C23 C22 118.3(4) . . ?
C24 C23 C26 121.3(5) . . ?
C22 C23 C26 120.4(4) . . ?
C23 C24 C25 120.2(5) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C20 C25 C24 120.8(5) . . ?
C20 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
N6 C26 C23 112.2(3) . . ?
N6 C26 H26A 109.2 . . ?
C23 C26 H26A 109.2 . . ?
N6 C26 H26B 109.2 . . ?
C23 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
N5 C27 N6 112.0(4) . . ?
N5 C27 H27 124.0 . . ?
N6 C27 H27 124.0 . . ?
C29 C28 N5 108.8(4) . . ?
C29 C28 H28 125.6 . . ?
N5 C28 H28 125.6 . . ?
C28 C29 N6 106.9(5) . . ?
C28 C29 H29 126.6 . . ?
N6 C29 H29 126.6 . . ?
C31 C30 N4 108.8(4) . . ?
C31 C30 H30 125.6 . . ?
N4 C30 H30 125.6 . . ?
C30 C31 N3 107.9(4) . . ?
C30 C31 H31 126.0 . . ?
N3 C31 H31 126.0 . . ?
N4 C32 N3 111.7(4) . . ?
N4 C32 H32 124.1 . . ?
N3 C32 H32 124.1 . . ?
N3 C33 C34 113.4(4) . . ?
N3 C33 H33A 108.9 . . ?
C34 C33 H33A 108.9 . . ?
N3 C33 H33B 108.9 . . ?
C34 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C35 C34 C39 117.6(5) . . ?
C35 C34 C33 120.3(4) . . ?
C39 C34 C33 122.1(4) . . ?
C34 C35 C36 120.5(5) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C37 C36 C35 122.0(5) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C38 C37 C36 117.3(5) . . ?
C38 C37 C40 123.9(5) . . ?
C36 C37 C40 118.7(4) . . ?
C37 C38 C39 121.5(5) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 H38 119.3 . . ?
C34 C39 C38 121.1(5) . . ?
C34 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
N2 C40 C37 112.8(4) . . ?
N2 C40 H40A 109.0 . . ?
C37 C40 H40A 109.0 . . ?
N2 C40 H40B 109.0 . . ?
C37 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
C42 C41 N2 106.0(5) . . ?
C42 C41 H41 127.0 . . ?
N2 C41 H41 127.0 . . ?
C41 C42 N1 110.3(6) . . ?
C41 C42 H42 124.8 . . ?
N1 C42 H42 124.8 . . ?
N1 C43 N2 112.7(5) . . ?
N1 C43 H43 123.7 . . ?
N2 C43 H43 123.7 . . ?
O7 C44 O6 122.8(5) . . ?
O7 C44 C45 119.9(4) . . ?
O6 C44 C45 117.3(4) . . ?
C50 C45 C46 117.7(4) . . ?
C50 C45 C44 122.9(4) . . ?
C46 C45 C44 119.4(4) . . ?
C47 C46 C45 121.8(4) . . ?
C47 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
C48 C47 C46 119.7(5) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C47 C48 C49 120.5(4) . . ?
C47 C48 O10 114.1(4) . . ?
C49 C48 O10 125.4(5) . . ?
C48 C49 C50 119.5(5) . . ?
C48 C49 H49 120.3 . . ?
C50 C49 H49 120.3 . . ?
C45 C50 C49 120.8(4) . . ?
C45 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
O10 C51 C52 110.3(5) . . ?
O10 C51 H51A 109.6 . . ?
C52 C51 H51A 109.6 . . ?
O10 C51 H51B 109.6 . . ?
C52 C51 H51B 109.6 . . ?
H51A C51 H51B 108.1 . . ?
C53 C52 C57 118.0(5) . . ?
C53 C52 C51 120.9(6) . . ?
C57 C52 C51 121.1(6) . . ?
C52 C53 C54 120.2(6) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C55 C54 C53 120.5(6) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C56 C55 C54 119.1(5) . . ?
C56 C55 C58 118.7(6) . . ?
C54 C55 C58 122.3(6) . . ?
C55 C56 C57 120.2(5) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C56 C57 C52 122.0(6) . . ?
C56 C57 H57 119.0 . . ?
C52 C57 H57 119.0 . . ?
O9 C58 O8 124.0(7) . . ?
O9 C58 C55 118.0(6) . . ?
O8 C58 C55 117.8(7) . . ?
O12 C59 O11 123.7(5) . . ?
O12 C59 C60 119.1(5) . . ?
O11 C59 C60 117.2(5) . . ?
C61 C60 C65 118.9(5) . . ?
C61 C60 C59 122.1(5) . . ?
C65 C60 C59 119.0(6) . . ?
C60 C61 C62 120.4(6) . . ?
C60 C61 H61 119.8 . . ?
C62 C61 H61 119.8 . . ?
C63 C62 C61 119.7(7) . . ?
C63 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
C64 C63 C62 119.5(6) . . ?
C64 C63 O15 118.1(7) . . ?
C62 C63 O15 122.4(8) . . ?
C63 C64 C65 121.4(7) . . ?
C63 C64 H64 119.3 . . ?
C65 C64 H64 119.3 . . ?
C64 C65 C60 120.0(7) . . ?
C64 C65 H65 120.0 . . ?
C60 C65 H65 120.0 . . ?
O15 C66 C67 129.9(8) . . ?
O15 C66 H66A 104.8 . . ?
C67 C66 H66A 104.8 . . ?
O15 C66 H66B 104.8 . . ?
C67 C66 H66B 104.8 . . ?
H66A C66 H66B 105.8 . . ?
C72 C67 C68 119.1(7) . . ?
C72 C67 C66 113.2(12) . . ?
C68 C67 C66 127.6(13) . . ?
C67 C68 C69 119.8(8) . . ?
C67 C68 H68 120.1 . . ?
C69 C68 H68 120.1 . . ?
C70 C69 C68 120.4(7) . . ?
C70 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C69 C70 C71 118.1(5) . . ?
C69 C70 C73 121.5(5) . . ?
C71 C70 C73 120.3(5) . . ?
C72 C71 C70 121.4(8) . . ?
C72 C71 H71 119.3 . . ?
C70 C71 H71 119.3 . . ?
C67 C72 C71 121.2(9) . . ?
C67 C72 H72 119.4 . . ?
C71 C72 H72 119.4 . . ?
O14 C73 O13 124.5(4) . . ?
O14 C73 C70 119.4(4) . . ?
O13 C73 C70 116.1(4) . . ?
C75 C74 N9 110.2(5) . . ?
C75 C74 H74 124.9 . . ?
N9 C74 H74 124.9 . . ?
C74 C75 N10 106.2(5) . . ?
C74 C75 H75 126.9 . . ?
N10 C75 H75 126.9 . . ?
N9 C76 N10 110.7(4) . . ?
N9 C76 H76 124.6 . . ?
N10 C76 H76 124.6 . . ?
N10 C77 C78 114.8(4) . . ?
N10 C77 H77A 108.6 . . ?
C78 C77 H77A 108.6 . . ?
N10 C77 H77B 108.6 . . ?
C78 C77 H77B 108.6 . . ?
H77A C77 H77B 107.5 . . ?
C79 C78 C83 117.9(4) . . ?
C79 C78 C77 119.9(4) . . ?
C83 C78 C77 122.0(4) . . ?
C78 C79 C80 120.9(4) . . ?
C78 C79 H79 119.5 . . ?
C80 C79 H79 119.5 . . ?
C81 C80 C79 121.1(5) . . ?
C81 C80 H80 119.5 . . ?
C79 C80 H80 119.5 . . ?
C80 C81 C82 118.0(4) . . ?
C80 C81 C84 121.2(4) . . ?
C82 C81 C84 120.6(4) . . ?
C83 C82 C81 120.5(5) . . ?
C83 C82 H82 119.8 . . ?
C81 C82 H82 119.8 . . ?
C78 C83 C82 121.5(5) . . ?
C78 C83 H83 119.2 . . ?
C82 C83 H83 119.2 . . ?
N11 C84 C81 113.0(4) . . ?
N11 C84 H84A 109.0 . . ?
C81 C84 H84A 109.0 . . ?
N11 C84 H84B 109.0 . . ?
C81 C84 H84B 109.0 . . ?
H84A C84 H84B 107.8 . . ?
C86 C85 N11 107.2(5) . . ?
C86 C85 H85 126.4 . . ?
N11 C85 H85 126.4 . . ?
C85 C86 N12 109.6(5) . . ?
C85 C86 H86 125.2 . . ?
N12 C86 H86 125.2 . . ?
N12 C87 N11 111.8(4) . . ?
N12 C87 H87 124.1 . . ?
N11 C87 H87 124.1 . . ?
O5 C88 C88 0.0(4) 2_576 2_576 ?
O5 C88 C1 118.1(6) 2_576 . ?
C88 C88 C1 118.1(6) 2_576 . ?
C43 N1 C42 104.0(5) . . ?
C43 N1 Zn3 126.3(4) . . ?
C42 N1 Zn3 129.6(4) . . ?
C43 N2 C41 107.0(5) . . ?
C43 N2 C40 127.4(5) . . ?
C41 N2 C40 125.6(5) . . ?
C32 N3 C31 105.9(4) . . ?
C32 N3 C33 126.3(4) . . ?
C31 N3 C33 127.7(4) . . ?
C32 N4 C30 105.6(4) . . ?
C32 N4 Zn1 129.4(3) . . ?
C30 N4 Zn1 124.9(3) . . ?
C27 N5 C28 105.2(4) . . ?
C27 N5 Zn1 127.3(3) . . ?
C28 N5 Zn1 127.4(3) . . ?
C27 N6 C29 107.0(4) . . ?
C27 N6 C26 127.6(4) . . ?
C29 N6 C26 125.3(4) . . ?
C16 N7 C18 106.2(5) . . ?
C16 N7 C19 125.8(5) . . ?
C18 N7 C19 127.9(5) . . ?
C16 N8 C17 105.8(4) . . ?
C16 N8 Zn3 128.8(4) . . ?
C17 N8 Zn3 125.1(4) . . ?
C76 N9 C74 105.5(4) . . ?
C76 N9 Zn2 127.3(3) . . ?
C74 N9 Zn2 126.7(3) . . ?
C76 N10 C75 107.4(4) . . ?
C76 N10 C77 125.9(4) . . ?
C75 N10 C77 126.7(4) . . ?
C87 N11 C85 106.5(4) . . ?
C87 N11 C84 126.7(5) . . ?
C85 N11 C84 126.9(5) . . ?
C87 N12 C86 105.1(4) . . ?
C87 N12 Zn2 129.7(3) . 2_858 ?
C86 N12 Zn2 125.2(4) . 2_858 ?
C8 O1 Zn3 112.7(4) . . ?
C7 O4 Zn3 114.7(4) . . ?
C44 O6 Zn1 110.2(3) . . ?
C58 O9 Zn2 106.9(5) . . ?
C51 O10 C48 121.2(4) . . ?
C59 O11 Zn2 114.1(4) . . ?
C73 O13 Zn1 116.1(3) . 1_745 ?
C66 O15 C63 126.2(7) . . ?
O6 Zn1 O13 100.57(13) . 1_365 ?
O6 Zn1 N5 121.50(15) . . ?
O13 Zn1 N5 118.25(14) 1_365 . ?
O6 Zn1 N4 100.52(14) . . ?
O13 Zn1 N4 105.85(13) 1_365 . ?
N5 Zn1 N4 107.92(14) . . ?
O11 Zn2 N12 118.99(16) . 2_858 ?
O11 Zn2 O9 100.06(19) . . ?
N12 Zn2 O9 116.47(19) 2_858 . ?
O11 Zn2 N9 96.24(15) . . ?
N12 Zn2 N9 107.42(16) 2_858 . ?
O9 Zn2 N9 116.3(2) . . ?
O4 Zn3 O1 123.89(18) . . ?
O4 Zn3 N8 120.00(17) . . ?
O1 Zn3 N8 96.82(17) . . ?
O4 Zn3 N1 100.60(17) . . ?
O1 Zn3 N1 108.35(18) . . ?
N8 Zn3 N1 106.06(17) . . ?
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
C1 C2 1.355(7) . ?
C1 C6 1.360(7) . ?
C1 C88 1.439(7) . ?
C2 C3 1.354(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.362(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(7) . ?
C4 C7 1.505(7) . ?
C5 C6 1.376(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 O3 1.219(6) . ?
C7 O4 1.248(6) . ?
C8 O1 1.184(6) . ?
C8 O2 1.202(6) . ?
C8 C9 1.582(8) . ?
C9 C14 1.374(7) . ?
C9 C10 1.383(7) . ?
C10 C11 1.374(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.369(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.364(7) . ?
C12 C15 1.417(7) . ?
C13 C14 1.370(7) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O16 1.308(10) 2_656 ?
C15 C15 1.308(10) 2_656 ?
C16 N8 1.323(6) . ?
C16 N7 1.333(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.332(8) . ?
C17 N8 1.384(6) . ?
C17 H17 0.9300 . ?
C18 N7 1.380(7) . ?
C18 H18 0.9300 . ?
C19 N7 1.467(7) . ?
C19 C20 1.508(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.365(7) . ?
C20 C25 1.370(7) . ?
C21 C22 1.392(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.366(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.366(7) . ?
C23 C26 1.511(6) . ?
C24 C25 1.401(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 N6 1.469(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 N5 1.315(5) . ?
C27 N6 1.315(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.345(6) . ?
C28 N5 1.372(6) . ?
C28 H28 0.9300 . ?
C29 N6 1.360(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.345(6) . ?
C30 N4 1.358(5) . ?
C30 H30 0.9300 . ?
C31 N3 1.350(6) . ?
C31 H31 0.9300 . ?
C32 N4 1.318(5) . ?
C32 N3 1.338(5) . ?
C32 H32 0.9300 . ?
C33 N3 1.459(6) . ?
C33 C34 1.489(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.359(6) . ?
C34 C39 1.364(6) . ?
C35 C36 1.389(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.355(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.349(7) . ?
C37 C40 1.518(7) . ?
C38 C39 1.390(7) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 N2 1.475(7) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.345(8) . ?
C41 N2 1.357(7) . ?
C41 H41 0.9300 . ?
C42 N1 1.382(6) . ?
C42 H42 0.9300 . ?
C43 N1 1.307(6) . ?
C43 N2 1.335(6) . ?
C43 H43 0.9300 . ?
C44 O7 1.241(5) . ?
C44 O6 1.266(5) . ?
C44 C45 1.490(6) . ?
C45 C50 1.372(6) . ?
C45 C46 1.392(6) . ?
C46 C47 1.366(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.359(7) . ?
C47 H47 0.9300 . ?
C48 C49 1.374(6) . ?
C48 O10 1.392(6) . ?
C49 C50 1.393(6) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 O10 1.344(6) . ?
C51 C52 1.492(7) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.370(8) . ?
C52 C57 1.380(8) . ?
C53 C54 1.397(8) . ?
C53 H53 0.9300 . ?
C54 C55 1.382(8) . ?
C54 H54 0.9300 . ?
C55 C56 1.358(8) . ?
C55 C58 1.536(8) . ?
C56 C57 1.373(8) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 O9 1.164(8) . ?
C58 O8 1.224(7) . ?
C59 O12 1.205(6) . ?
C59 O11 1.238(6) . ?
C59 C60 1.515(7) . ?
C60 C61 1.337(7) . ?
C60 C65 1.374(8) . ?
C61 C62 1.387(7) . ?
C61 H61 0.9300 . ?
C62 C63 1.361(9) . ?
C62 H62 0.9300 . ?
C63 C64 1.324(10) . ?
C63 O15 1.469(8) . ?
C64 C65 1.363(9) . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
C66 O15 1.056(7) . ?
C66 C67 1.384(9) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C72 1.322(13) . ?
C67 C68 1.368(13) . ?
C68 C69 1.395(8) . ?
C68 H68 0.9300 . ?
C69 C70 1.333(7) . ?
C69 H69 0.9300 . ?
C70 C71 1.375(7) . ?
C70 C73 1.516(6) . ?
C71 C72 1.348(10) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C73 O14 1.232(5) . ?
C73 O13 1.245(5) . ?
C74 C75 1.330(7) . ?
C74 N9 1.373(6) . ?
C74 H74 0.9300 . ?
C75 N10 1.361(6) . ?
C75 H75 0.9300 . ?
C76 N9 1.309(5) . ?
C76 N10 1.344(5) . ?
C76 H76 0.9300 . ?
C77 N10 1.473(6) . ?
C77 C78 1.503(6) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 C79 1.363(6) . ?
C78 C83 1.376(6) . ?
C79 C80 1.396(7) . ?
C79 H79 0.9300 . ?
C80 C81 1.365(6) . ?
C80 H80 0.9300 . ?
C81 C82 1.384(6) . ?
C81 C84 1.512(6) . ?
C82 C83 1.380(7) . ?
C82 H82 0.9300 . ?
C83 H83 0.9300 . ?
C84 N11 1.480(6) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C85 C86 1.322(7) . ?
C85 N11 1.370(6) . ?
C85 H85 0.9300 . ?
C86 N12 1.380(6) . ?
C86 H86 0.9300 . ?
C87 N12 1.312(6) . ?
C87 N11 1.331(6) . ?
C87 H87 0.9300 . ?
C88 O5 1.308(9) 2_576 ?
C88 C88 1.308(9) 2_576 ?
N1 Zn3 2.024(4) . ?
N4 Zn1 2.021(3) . ?
N5 Zn1 2.003(4) . ?
N8 Zn3 2.017(4) . ?
N9 Zn2 2.051(4) . ?
N12 Zn2 2.009(4) 2_858 ?
O1 Zn3 1.986(4) . ?
O4 Zn3 1.936(4) . ?
O6 Zn1 1.966(3) . ?
O9 Zn2 2.012(5) . ?
O11 Zn2 1.963(3) . ?
O13 Zn1 1.982(3) 1_745 ?
Zn1 O13 1.982(3) 1_365 ?
Zn2 N12 2.009(4) 2_858 ?
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
C6 C1 C2 C3 -0.8(9) . . . . ?
C88 C1 C2 C3 -176.9(5) . . . . ?
C1 C2 C3 C4 -0.2(9) . . . . ?
C2 C3 C4 C5 0.7(8) . . . . ?
C2 C3 C4 C7 -175.8(5) . . . . ?
C3 C4 C5 C6 -0.1(8) . . . . ?
C7 C4 C5 C6 176.4(5) . . . . ?
C2 C1 C6 C5 1.3(8) . . . . ?
C88 C1 C6 C5 177.1(5) . . . . ?
C4 C5 C6 C1 -0.8(9) . . . . ?
C3 C4 C7 O3 166.5(5) . . . . ?
C5 C4 C7 O3 -9.8(8) . . . . ?
C3 C4 C7 O4 -12.9(7) . . . . ?
C5 C4 C7 O4 170.8(5) . . . . ?
O1 C8 C9 C14 -154.1(5) . . . . ?
O2 C8 C9 C14 27.8(7) . . . . ?
O1 C8 C9 C10 25.3(7) . . . . ?
O2 C8 C9 C10 -152.9(5) . . . . ?
C14 C9 C10 C11 0.1(7) . . . . ?
C8 C9 C10 C11 -179.2(4) . . . . ?
C9 C10 C11 C12 0.6(7) . . . . ?
C10 C11 C12 C13 -0.9(8) . . . . ?
C10 C11 C12 C15 177.3(5) . . . . ?
C11 C12 C13 C14 0.6(8) . . . . ?
C15 C12 C13 C14 -177.6(5) . . . . ?
C12 C13 C14 C9 0.1(7) . . . . ?
C10 C9 C14 C13 -0.4(7) . . . . ?
C8 C9 C14 C13 179.0(4) . . . . ?
C13 C12 C15 O16 4.9(10) . . . 2_656 ?
C11 C12 C15 O16 -173.3(7) . . . 2_656 ?
C13 C12 C15 C15 4.9(10) . . . 2_656 ?
C11 C12 C15 C15 -173.3(7) . . . 2_656 ?
N8 C17 C18 N7 -0.8(7) . . . . ?
N7 C19 C20 C21 100.9(6) . . . . ?
N7 C19 C20 C25 -78.1(7) . . . . ?
C25 C20 C21 C22 0.6(8) . . . . ?
C19 C20 C21 C22 -178.4(5) . . . . ?
C20 C21 C22 C23 0.7(8) . . . . ?
C21 C22 C23 C24 -2.1(7) . . . . ?
C21 C22 C23 C26 177.3(4) . . . . ?
C22 C23 C24 C25 2.1(7) . . . . ?
C26 C23 C24 C25 -177.2(5) . . . . ?
C21 C20 C25 C24 -0.5(8) . . . . ?
C19 C20 C25 C24 178.5(5) . . . . ?
C23 C24 C25 C20 -0.9(8) . . . . ?
C24 C23 C26 N6 79.8(6) . . . . ?
C22 C23 C26 N6 -99.5(5) . . . . ?
N5 C28 C29 N6 0.1(6) . . . . ?
N4 C30 C31 N3 0.6(6) . . . . ?
N3 C33 C34 C35 153.6(5) . . . . ?
N3 C33 C34 C39 -26.4(8) . . . . ?
C39 C34 C35 C36 -1.3(9) . . . . ?
C33 C34 C35 C36 178.7(6) . . . . ?
C34 C35 C36 C37 0.9(10) . . . . ?
C35 C36 C37 C38 0.3(10) . . . . ?
C35 C36 C37 C40 -178.1(6) . . . . ?
C36 C37 C38 C39 -1.0(10) . . . . ?
C40 C37 C38 C39 177.3(6) . . . . ?
C35 C34 C39 C38 0.6(9) . . . . ?
C33 C34 C39 C38 -179.4(6) . . . . ?
C37 C38 C39 C34 0.5(11) . . . . ?
C38 C37 C40 N2 27.5(9) . . . . ?
C36 C37 C40 N2 -154.3(6) . . . . ?
N2 C41 C42 N1 0.9(6) . . . . ?
O7 C44 C45 C50 -174.9(5) . . . . ?
O6 C44 C45 C50 6.0(7) . . . . ?
O7 C44 C45 C46 5.7(7) . . . . ?
O6 C44 C45 C46 -173.4(4) . . . . ?
C50 C45 C46 C47 -0.7(7) . . . . ?
C44 C45 C46 C47 178.8(4) . . . . ?
C45 C46 C47 C48 1.9(8) . . . . ?
C46 C47 C48 C49 -1.7(8) . . . . ?
C46 C47 C48 O10 177.8(5) . . . . ?
C47 C48 C49 C50 0.4(8) . . . . ?
O10 C48 C49 C50 -179.0(5) . . . . ?
C46 C45 C50 C49 -0.7(7) . . . . ?
C44 C45 C50 C49 179.9(4) . . . . ?
C48 C49 C50 C45 0.8(8) . . . . ?
O10 C51 C52 C53 -103.1(7) . . . . ?
O10 C51 C52 C57 75.5(8) . . . . ?
C57 C52 C53 C54 1.1(9) . . . . ?
C51 C52 C53 C54 179.8(6) . . . . ?
C52 C53 C54 C55 0.3(10) . . . . ?
C53 C54 C55 C56 -2.1(10) . . . . ?
C53 C54 C55 C58 177.2(6) . . . . ?
C54 C55 C56 C57 2.4(9) . . . . ?
C58 C55 C56 C57 -176.9(5) . . . . ?
C55 C56 C57 C52 -1.0(9) . . . . ?
C53 C52 C57 C56 -0.8(9) . . . . ?
C51 C52 C57 C56 -179.5(5) . . . . ?
C56 C55 C58 O9 172.3(6) . . . . ?
C54 C55 C58 O9 -7.1(10) . . . . ?
C56 C55 C58 O8 -3.5(9) . . . . ?
C54 C55 C58 O8 177.2(6) . . . . ?
O12 C59 C60 C61 -160.4(7) . . . . ?
O11 C59 C60 C61 19.3(9) . . . . ?
O12 C59 C60 C65 21.0(10) . . . . ?
O11 C59 C60 C65 -159.4(6) . . . . ?
C65 C60 C61 C62 -2.9(9) . . . . ?
C59 C60 C61 C62 178.4(6) . . . . ?
C60 C61 C62 C63 3.4(10) . . . . ?
C61 C62 C63 C64 -2.5(11) . . . . ?
C61 C62 C63 O15 178.2(6) . . . . ?
C62 C63 C64 C65 1.4(12) . . . . ?
O15 C63 C64 C65 -179.4(7) . . . . ?
C63 C64 C65 C60 -0.9(13) . . . . ?
C61 C60 C65 C64 1.7(11) . . . . ?
C59 C60 C65 C64 -179.6(7) . . . . ?
O15 C66 C67 C72 124(2) . . . . ?
O15 C66 C67 C68 -58(3) . . . . ?
C72 C67 C68 C69 -1.6(15) . . . . ?
C66 C67 C68 C69 179.7(9) . . . . ?
C67 C68 C69 C70 -0.3(12) . . . . ?
C68 C69 C70 C71 1.7(10) . . . . ?
C68 C69 C70 C73 -174.9(6) . . . . ?
C69 C70 C71 C72 -1.4(10) . . . . ?
C73 C70 C71 C72 175.3(7) . . . . ?
C68 C67 C72 C71 2.0(16) . . . . ?
C66 C67 C72 C71 -179.2(8) . . . . ?
C70 C71 C72 C67 -0.5(14) . . . . ?
C69 C70 C73 O14 -167.8(5) . . . . ?
C71 C70 C73 O14 15.6(7) . . . . ?
C69 C70 C73 O13 13.8(7) . . . . ?
C71 C70 C73 O13 -162.9(5) . . . . ?
N9 C74 C75 N10 0.1(6) . . . . ?
N10 C77 C78 C79 156.7(4) . . . . ?
N10 C77 C78 C83 -27.2(7) . . . . ?
C83 C78 C79 C80 1.1(7) . . . . ?
C77 C78 C79 C80 177.4(5) . . . . ?
C78 C79 C80 C81 -0.4(8) . . . . ?
C79 C80 C81 C82 0.0(8) . . . . ?
C79 C80 C81 C84 -175.4(5) . . . . ?
C80 C81 C82 C83 -0.4(8) . . . . ?
C84 C81 C82 C83 175.0(5) . . . . ?
C79 C78 C83 C82 -1.5(8) . . . . ?
C77 C78 C83 C82 -177.7(5) . . . . ?
C81 C82 C83 C78 1.1(9) . . . . ?
C80 C81 C84 N11 -124.4(5) . . . . ?
C82 C81 C84 N11 60.3(6) . . . . ?
N11 C85 C86 N12 -0.6(7) . . . . ?
C2 C1 C88 O5 -178.4(6) . . . 2_576 ?
C6 C1 C88 O5 5.7(9) . . . 2_576 ?
C2 C1 C88 C88 -178.4(6) . . . 2_576 ?
C6 C1 C88 C88 5.7(9) . . . 2_576 ?
N2 C43 N1 C42 1.9(5) . . . . ?
N2 C43 N1 Zn3 178.5(3) . . . . ?
C41 C42 N1 C43 -1.7(6) . . . . ?
C41 C42 N1 Zn3 -178.1(4) . . . . ?
N1 C43 N2 C41 -1.5(6) . . . . ?
N1 C43 N2 C40 177.8(4) . . . . ?
C42 C41 N2 C43 0.3(6) . . . . ?
C42 C41 N2 C40 -179.0(4) . . . . ?
C37 C40 N2 C43 -91.4(6) . . . . ?
C37 C40 N2 C41 87.8(7) . . . . ?
N4 C32 N3 C31 0.5(5) . . . . ?
N4 C32 N3 C33 -179.7(4) . . . . ?
C30 C31 N3 C32 -0.6(5) . . . . ?
C30 C31 N3 C33 179.6(4) . . . . ?
C34 C33 N3 C32 116.3(5) . . . . ?
C34 C33 N3 C31 -63.9(6) . . . . ?
N3 C32 N4 C30 -0.2(5) . . . . ?
N3 C32 N4 Zn1 -175.3(3) . . . . ?
C31 C30 N4 C32 -0.3(5) . . . . ?
C31 C30 N4 Zn1 175.1(3) . . . . ?
N6 C27 N5 C28 -0.9(5) . . . . ?
N6 C27 N5 Zn1 179.1(3) . . . . ?
C29 C28 N5 C27 0.5(5) . . . . ?
C29 C28 N5 Zn1 -179.5(3) . . . . ?
N5 C27 N6 C29 1.0(5) . . . . ?
N5 C27 N6 C26 -178.5(4) . . . . ?
C28 C29 N6 C27 -0.7(5) . . . . ?
C28 C29 N6 C26 178.9(4) . . . . ?
C23 C26 N6 C27 93.2(5) . . . . ?
C23 C26 N6 C29 -86.3(6) . . . . ?
N8 C16 N7 C18 -1.9(6) . . . . ?
N8 C16 N7 C19 179.6(4) . . . . ?
C17 C18 N7 C16 1.6(7) . . . . ?
C17 C18 N7 C19 -180.0(5) . . . . ?
C20 C19 N7 C16 123.9(6) . . . . ?
C20 C19 N7 C18 -54.2(8) . . . . ?
N7 C16 N8 C17 1.4(6) . . . . ?
N7 C16 N8 Zn3 -172.9(3) . . . . ?
C18 C17 N8 C16 -0.3(7) . . . . ?
C18 C17 N8 Zn3 174.3(4) . . . . ?
N10 C76 N9 C74 0.1(5) . . . . ?
N10 C76 N9 Zn2 172.0(3) . . . . ?
C75 C74 N9 C76 -0.2(6) . . . . ?
C75 C74 N9 Zn2 -172.1(4) . . . . ?
N9 C76 N10 C75 -0.1(5) . . . . ?
N9 C76 N10 C77 -179.4(4) . . . . ?
C74 C75 N10 C76 0.0(6) . . . . ?
C74 C75 N10 C77 179.3(4) . . . . ?
C78 C77 N10 C76 -93.7(5) . . . . ?
C78 C77 N10 C75 87.1(6) . . . . ?
N12 C87 N11 C85 -0.8(6) . . . . ?
N12 C87 N11 C84 -179.4(4) . . . . ?
C86 C85 N11 C87 0.9(6) . . . . ?
C86 C85 N11 C84 179.4(5) . . . . ?
C81 C84 N11 C87 -96.2(6) . . . . ?
C81 C84 N11 C85 85.5(6) . . . . ?
N11 C87 N12 C86 0.5(6) . . . . ?
N11 C87 N12 Zn2 178.6(3) . . . 2_858 ?
C85 C86 N12 C87 0.1(6) . . . . ?
C85 C86 N12 Zn2 -178.2(4) . . . 2_858 ?
O2 C8 O1 Zn3 -3.3(8) . . . . ?
C9 C8 O1 Zn3 178.9(3) . . . . ?
O3 C7 O4 Zn3 -13.1(7) . . . . ?
C4 C7 O4 Zn3 166.3(3) . . . . ?
O7 C44 O6 Zn1 -9.8(6) . . . . ?
C45 C44 O6 Zn1 169.2(3) . . . . ?
O8 C58 O9 Zn2 -3.2(10) . . . . ?
C55 C58 O9 Zn2 -178.6(4) . . . . ?
C52 C51 O10 C48 -175.2(5) . . . . ?
C47 C48 O10 C51 -175.1(6) . . . . ?
C49 C48 O10 C51 4.3(8) . . . . ?
O12 C59 O11 Zn2 -12.8(9) . . . . ?
C60 C59 O11 Zn2 167.6(4) . . . . ?
O14 C73 O13 Zn1 -9.5(6) . . . 1_745 ?
C70 C73 O13 Zn1 168.9(3) . . . 1_745 ?
C67 C66 O15 C63 -170.4(15) . . . . ?
C64 C63 O15 C66 113.4(16) . . . . ?
C62 C63 O15 C66 -67.4(18) . . . . ?
C44 O6 Zn1 O13 -76.7(3) . . . 1_365 ?
C44 O6 Zn1 N5 56.0(3) . . . . ?
C44 O6 Zn1 N4 174.8(3) . . . . ?
C27 N5 Zn1 O6 -6.8(4) . . . . ?
C28 N5 Zn1 O6 173.2(3) . . . . ?
C27 N5 Zn1 O13 118.2(3) . . . 1_365 ?
C28 N5 Zn1 O13 -61.8(4) . . . 1_365 ?
C27 N5 Zn1 N4 -121.8(3) . . . . ?
C28 N5 Zn1 N4 58.2(4) . . . . ?
C32 N4 Zn1 O6 161.9(4) . . . . ?
C30 N4 Zn1 O6 -12.4(4) . . . . ?
C32 N4 Zn1 O13 57.6(4) . . . 1_365 ?
C30 N4 Zn1 O13 -116.7(3) . . . 1_365 ?
C32 N4 Zn1 N5 -69.9(4) . . . . ?
C30 N4 Zn1 N5 115.8(3) . . . . ?
C59 O11 Zn2 N12 53.0(4) . . . 2_858 ?
C59 O11 Zn2 O9 -75.1(4) . . . . ?
C59 O11 Zn2 N9 166.8(4) . . . . ?
C58 O9 Zn2 O11 -161.5(5) . . . . ?
C58 O9 Zn2 N12 68.8(6) . . . 2_858 ?
C58 O9 Zn2 N9 -59.4(6) . . . . ?
C76 N9 Zn2 O11 4.3(4) . . . . ?
C74 N9 Zn2 O11 174.5(4) . . . . ?
C76 N9 Zn2 N12 127.3(4) . . . 2_858 ?
C74 N9 Zn2 N12 -62.5(4) . . . 2_858 ?
C76 N9 Zn2 O9 -100.2(4) . . . . ?
C74 N9 Zn2 O9 70.0(5) . . . . ?
C7 O4 Zn3 O1 -79.0(4) . . . . ?
C7 O4 Zn3 N8 44.6(4) . . . . ?
C7 O4 Zn3 N1 160.2(4) . . . . ?
C8 O1 Zn3 O4 -30.2(5) . . . . ?
C8 O1 Zn3 N8 -163.6(4) . . . . ?
C8 O1 Zn3 N1 86.9(4) . . . . ?
C16 N8 Zn3 O4 -45.3(5) . . . . ?
C17 N8 Zn3 O4 141.4(4) . . . . ?
C16 N8 Zn3 O1 90.6(4) . . . . ?
C17 N8 Zn3 O1 -82.7(5) . . . . ?
C16 N8 Zn3 N1 -158.0(4) . . . . ?
C17 N8 Zn3 N1 28.7(5) . . . . ?
C43 N1 Zn3 O4 -32.5(4) . . . . ?
C42 N1 Zn3 O4 143.2(4) . . . . ?
C43 N1 Zn3 O1 -163.8(4) . . . . ?
C42 N1 Zn3 O1 11.9(5) . . . . ?
C43 N1 Zn3 N8 93.1(4) . . . . ?
C42 N1 Zn3 N8 -91.2(4) . . . . ?
