#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/18/2211825.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2211825
loop_
_publ_author_name
'Chuan-Bi Li'
'Wei Fang'
'En-Jie Dong'
'Bo Liu'
'Yan-Wei Li'
_publ_section_title
;catena-Poly[[[(dipyrido[3,2-a:2',3'-c]phenazine)zinc(II)]-μ-benzene-1,4-dicarboxylato]
 dipyrido[3,2-a:2',3'-c]phenazine 0.67-solvate]
;
_journal_coeditor_code           HB2218
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m150
_journal_page_last               m152
_journal_paper_doi               10.1107/S1600536806052536
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C8 H4 O4) (C18 H10 N4)]3 , 2C18 H10 N4'
_chemical_formula_moiety         '3C26 H14 N4 O4 Zn , 2C18 H10 N4'
_chemical_formula_sum            'C114 H62 N20 O12 Zn3'
_chemical_formula_weight         2099.95
_chemical_name_systematic
;
catena-Poly[[[(dipyrido[3,2-a:2',3'-c]phenazine)zinc(II)]-μ-benzene-1,4-
dicarboxylato] dipyrido[3,2-a:2',3'-c]phenazine 0.67-solvate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.092(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.474(2)
_cell_length_b                   28.718(4)
_cell_length_c                   19.019(2)
_cell_measurement_reflns_used    560
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.2
_cell_volume                     9062.0(19)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'MERCURY (Macrae et al.,  2006)'
_computing_publication_material  SHELXS97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_av_sigmaI/netI    0.1668
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            50984
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4288
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.708
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1342
_refine_ls_number_reflns         17865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.708
_refine_ls_R_factor_all          0.1654
_refine_ls_R_factor_gt           0.0449
_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)+(0.0159P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                6083
_reflns_number_total             17865
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2218.cif
_cod_data_source_block           I
_cod_original_cell_volume        9062(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211825
_cod_database_fobs_code          2211825
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
N N18 1.3312(2) 0.88348(14) 0.58485(18) 0.0384(10) Uani d . 1
N N1 0.1546(2) 0.61596(14) -0.11673(17) 0.0387(10) Uani d . 1
N N8 0.6751(2) 0.60507(14) 0.48789(18) 0.0400(10) Uani d . 1
N N7 0.8184(2) 0.60605(14) 0.48764(18) 0.0390(10) Uani d . 1
N N2 0.0161(2) 0.60120(14) -0.10990(18) 0.0394(10) Uani d . 1
N N17 1.4723(2) 0.89842(14) 0.58319(19) 0.0406(10) Uani d . 1
N N3 0.0666(2) 0.43561(16) -0.0858(2) 0.0552(12) Uani d . 1
N N20 1.4465(2) 1.06354(16) 0.6122(2) 0.0562(12) Uani d . 1
N N4 0.2150(2) 0.45260(16) -0.0919(2) 0.0556(12) Uani d . 1
N N19 1.2971(2) 1.04622(16) 0.6159(2) 0.0540(12) Uani d . 1
N N6 0.8364(3) 0.43862(18) 0.5089(2) 0.0628(13) Uani d . 1
N N5 0.6854(3) 0.43802(18) 0.5136(2) 0.0595(12) Uani d . 1
N N13 1.5539(2) 0.45610(16) 0.3115(2) 0.0531(12) Uani d . 1
N N16 1.7504(2) 0.55535(16) 0.2855(2) 0.0551(12) Uani d . 1
N N14 1.6551(2) 0.37822(16) 0.3272(2) 0.0618(12) Uani d . 1
N N15 1.8486(3) 0.48184(16) 0.3052(2) 0.0621(13) Uani d . 1
N N11 1.2615(2) 0.43718(17) 0.3014(2) 0.0565(12) Uani d . 1
N N10 1.0468(2) 0.53491(15) 0.2929(2) 0.0515(12) Uani d . 1
N N12 1.3499(3) 0.51265(17) 0.3036(2) 0.0645(14) Uani d . 1
N N9 1.1353(3) 0.61417(16) 0.2839(2) 0.0678(13) Uani d . 1
O O6 0.68895(17) 0.68515(11) 0.37055(14) 0.0439(9) Uani d . 1
O O5 0.81431(18) 0.70788(12) 0.43465(16) 0.0571(11) Uani d . 1
O O1 0.00863(17) 0.67616(12) -0.24139(15) 0.0537(10) Uani d . 1
O O2 0.11760(19) 0.71691(12) -0.17106(18) 0.0583(11) Uani d . 1
O O11 1.36519(17) 0.81234(11) 0.47005(14) 0.0527(10) Uani d . 1
O O12 1.49010(17) 0.79209(11) 0.54126(17) 0.0543(10) Uani d . 1
O O10 1.37352(19) 0.71543(11) 0.13885(18) 0.0562(10) Uani d . 1
O O3 0.12075(17) 0.81150(12) -0.50672(14) 0.0534(10) Uani d . 1
O O9 1.47900(17) 0.67293(13) 0.21024(16) 0.0605(10) Uani d . 1
O O4 -0.00543(17) 0.79144(11) -0.57533(16) 0.0563(10) Uani d . 1
O O8 0.79903(17) 0.81117(11) 0.09419(15) 0.0449(9) Uani d . 1
O O7 0.67249(18) 0.79147(11) 0.03134(17) 0.0588(11) Uani d . 1
C C46 0.7471(3) 0.72664(15) 0.2990(2) 0.0320(12) Uani d . 1
C C52 0.8138(3) 0.74998(16) 0.3012(2) 0.0366(12) Uani d . 1
H H52A 0.8606 0.7519 0.3480 0.044 Uiso calc R 1
C C45 0.7509(3) 0.70542(16) 0.3730(3) 0.0367(12) Uani d . 1
C C47 0.6778(2) 0.72349(16) 0.2293(2) 0.0387(13) Uani d . 1
H H47A 0.6331 0.7075 0.2273 0.046 Uiso calc R 1
C C8 0.0631(3) 0.70531(18) -0.2354(3) 0.0433(14) Uani d . 1
C C7 0.0607(3) 0.72575(16) -0.3097(3) 0.0384(13) Uani d . 1
C C1 0.1259(3) 0.75195(18) -0.3049(3) 0.0558(16) Uani d . 1
H H1A 0.1701 0.7564 -0.2567 0.067 Uiso calc R 1
C C10 0.0604(3) 0.56275(18) -0.1066(2) 0.0349(12) Uani d . 1
C C5 -0.0046(3) 0.74002(16) -0.4471(2) 0.0434(13) Uani d . 1
H H5B -0.0491 0.7360 -0.4953 0.052 Uiso calc R 1
C C114 1.4336(3) 0.93656(18) 0.5912(2) 0.0347(12) Uani d . 1
C C9 0.1359(3) 0.57130(18) -0.1113(2) 0.0348(12) Uani d . 1
C C3 0.0598(3) 0.76624(16) -0.4427(2) 0.0381(12) Uani d . 1
C C6 -0.0041(3) 0.71952(16) -0.3810(3) 0.0448(14) Uani d . 1
H H6B -0.0476 0.7016 -0.3850 0.054 Uiso calc R 1
C C113 1.3556(3) 0.92763(17) 0.5921(2) 0.0347(12) Uani d . 1
C C14 0.0370(3) 0.51826(19) -0.1003(2) 0.0398(13) Uani d . 1
C C100 1.4632(3) 0.98140(18) 0.5978(2) 0.0374(12) Uani d . 1
C C112 1.2604(3) 0.87410(17) 0.5844(2) 0.0446(13) Uani d . 1
H H11B 1.2430 0.8434 0.5788 0.053 Uiso calc R 1
C C13 -0.0368(3) 0.51261(19) -0.0969(2) 0.0506(15) Uani d . 1
H H13B -0.0550 0.4830 -0.0928 0.061 Uiso calc R 1
C C12 -0.0818(3) 0.5511(2) -0.0997(2) 0.0539(16) Uani d . 1
H H12B -0.1309 0.5479 -0.0977 0.065 Uiso calc R 1
C C99 1.5375(3) 0.98695(18) 0.5951(2) 0.0472(14) Uani d . 1
H H99A 1.5597 1.0165 0.5989 0.057 Uiso calc R 1
C C11 -0.0532(3) 0.59514(19) -0.1058(2) 0.0486(14) Uani d . 1
H H11C -0.0837 0.6211 -0.1070 0.058 Uiso calc R 1
C C97 1.5422(3) 0.90480(19) 0.5807(2) 0.0486(14) Uani d . 1
H H97A 1.5692 0.8789 0.5745 0.058 Uiso calc R 1
C C98 1.5770(3) 0.9485(2) 0.5868(2) 0.0516(15) Uani d . 1
H H98A 1.6264 0.9516 0.5854 0.062 Uiso calc R 1
C C96 1.4283(3) 0.79147(17) 0.4774(3) 0.0399(13) Uani d . 1
C C16 0.1181(3) 0.4007(2) -0.0800(3) 0.0591(15) Uani d . 1
C C15 0.0887(3) 0.47864(19) -0.0956(2) 0.0462(14) Uani d . 1
C C101 1.4163(3) 1.02075(19) 0.6060(2) 0.0419(13) Uani d . 1
C C89 1.4912(3) 0.73907(17) 0.4151(3) 0.0483(14) Uani d . 1
H H89A 1.5347 0.7348 0.4639 0.058 Uiso calc R 1
C C95 1.4274(3) 0.76665(16) 0.4079(2) 0.0371(12) Uani d . 1
C C2 0.1250(3) 0.77131(18) -0.3711(3) 0.0549(16) Uani d . 1
H H2A 0.1694 0.7882 -0.3674 0.066 Uiso calc R 1
C C20 0.2446(4) 0.3716(2) -0.0735(3) 0.091(2) Uani d . 1
H H20B 0.2933 0.3767 -0.0756 0.109 Uiso calc R 1
C C23 0.1860(3) 0.53436(18) -0.1078(2) 0.0403(13) Uani d . 1
C C109 1.3114(3) 0.96467(16) 0.6004(2) 0.0361(12) Uani d . 1
C C44 0.7104(3) 0.56353(18) 0.4935(2) 0.0350(12) Uani d . 1
C C21 0.1927(3) 0.4094(2) -0.0823(3) 0.0601(15) Uani d . 1
C C26 0.2237(3) 0.62543(18) -0.1197(2) 0.0475(13) Uani d . 1
H H26A 0.2369 0.6563 -0.1231 0.057 Uiso calc R 1
C C94 1.3638(3) 0.77261(18) 0.3353(3) 0.0578(16) Uani d . 1
H H94A 1.3200 0.7907 0.3304 0.069 Uiso calc R 1
C C17 0.0991(3) 0.3547(2) -0.0675(3) 0.090(2) Uani d . 1
H H17A 0.0504 0.3487 -0.0659 0.109 Uiso calc R 1
C C102 1.4025(3) 1.0982(2) 0.6205(3) 0.0633(16) Uani d . 1
C C107 1.3282(3) 1.0894(2) 0.6237(3) 0.0634(16) Uani d . 1
C C106 1.2846(4) 1.1274(2) 0.6342(3) 0.093(2) Uani d . 1
H H10B 1.2363 1.1222 0.6370 0.112 Uiso calc R 1
C C93 1.3638(3) 0.75228(18) 0.2697(3) 0.0573(16) Uani d . 1
H H93A 1.3209 0.7573 0.2208 0.069 Uiso calc R 1
C C43 0.7896(3) 0.56384(19) 0.4930(2) 0.0370(12) Uani d . 1
C C110 1.2371(3) 0.95343(18) 0.6003(2) 0.0475(14) Uani d . 1
H H11D 1.2053 0.9768 0.6060 0.057 Uiso calc R 1
C C24 0.2584(3) 0.54485(19) -0.1121(2) 0.0500(15) Uani d . 1
H H24A 0.2932 0.5212 -0.1113 0.060 Uiso calc R 1
C C25 0.2766(3) 0.5906(2) -0.1177(2) 0.0519(14) Uani d . 1
H H25A 0.3244 0.5982 -0.1202 0.062 Uiso calc R 1
C C111 1.2120(3) 0.90859(19) 0.5918(2) 0.0509(14) Uani d . 1
H H11E 1.1627 0.9010 0.5911 0.061 Uiso calc R 1
C C28 0.5647(3) 0.5654(2) 0.4923(3) 0.0662(17) Uani d . 1
H H28A 0.5140 0.5670 0.4913 0.079 Uiso calc R 1
C C27 0.6026(3) 0.60613(19) 0.4878(2) 0.0513(14) Uani d . 1
H H27A 0.5774 0.6346 0.4847 0.062 Uiso calc R 1
C C41 0.9339(3) 0.5681(2) 0.4892(3) 0.0704(18) Uani d . 1
H H41A 0.9833 0.5703 0.4873 0.085 Uiso calc R 1
C C30 0.6762(3) 0.52102(19) 0.4988(2) 0.0423(13) Uani d . 1
C C29 0.6000(3) 0.5236(2) 0.4981(3) 0.0611(16) Uani d . 1
H H29A 0.5740 0.4966 0.5017 0.073 Uiso calc R 1
C C39 0.8304(3) 0.52262(19) 0.4974(2) 0.0398(13) Uani d . 1
C C19 0.2247(4) 0.3282(2) -0.0620(4) 0.110(2) Uani d . 1
H H19B 0.2599 0.3039 -0.0568 0.132 Uiso calc R 1
C C40 0.9045(3) 0.5257(2) 0.4958(3) 0.0605(16) Uani d . 1
H H40A 0.9341 0.4989 0.4992 0.073 Uiso calc R 1
C C18 0.1516(4) 0.3187(2) -0.0576(4) 0.109(2) Uani d . 1
H H18A 0.1395 0.2886 -0.0482 0.130 Uiso calc R 1
C C22 0.1639(3) 0.48674(19) -0.0990(2) 0.0431(13) Uani d . 1
C C108 1.3412(3) 1.01178(18) 0.6076(2) 0.0423(13) Uani d . 1
C C42 0.8896(3) 0.60796(19) 0.4852(2) 0.0564(15) Uani d . 1
H H42A 0.9100 0.6368 0.4808 0.068 Uiso calc R 1
C C38 0.7949(3) 0.4781(2) 0.5039(2) 0.0482(14) Uani d . 1
C C104 1.3864(4) 1.1802(2) 0.6363(4) 0.127(3) Uani d . 1
H H10C 1.4045 1.2107 0.6399 0.152 Uiso calc R 1
C C103 1.4306(4) 1.1444(2) 0.6272(4) 0.096(2) Uani d . 1
H H10D 1.4792 1.1506 0.6256 0.115 Uiso calc R 1
C C105 1.3132(5) 1.1704(3) 0.6401(4) 0.134(3) Uani d . 1
H H10E 1.2841 1.1950 0.6470 0.161 Uiso calc R 1
C C32 0.7272(4) 0.3984(2) 0.5196(3) 0.0683(18) Uani d . 1
C C33 0.6948(4) 0.3551(2) 0.5293(3) 0.092(2) Uani d . 1
H H33A 0.6461 0.3543 0.5326 0.110 Uiso calc R 1
C C31 0.7192(4) 0.4774(2) 0.5062(2) 0.0501(15) Uani d . 1
C C37 0.8023(4) 0.3985(2) 0.5167(3) 0.0694(17) Uani d . 1
C C36 0.8421(4) 0.3559(2) 0.5199(3) 0.101(2) Uani d . 1
H H36A 0.8903 0.3558 0.5156 0.121 Uiso calc R 1
C C35 0.8105(5) 0.3156(3) 0.5293(4) 0.118(3) Uani d . 1
H H35A 0.8379 0.2878 0.5331 0.141 Uiso calc R 1
C C34 0.7358(5) 0.3149(3) 0.5336(4) 0.116(3) Uani d . 1
H H34A 0.7145 0.2867 0.5394 0.140 Uiso calc R 1
C C75 1.6248(3) 0.46054(19) 0.3085(2) 0.0450(13) Uani d . 1
C C82 1.6745(3) 0.4215(2) 0.3162(2) 0.0484(14) Uani d . 1
C C73 1.6035(3) 0.5461(2) 0.2908(2) 0.0536(15) Uani d . 1
H H73A 1.5545 0.5429 0.2930 0.064 Uiso calc R 1
C C88 1.7242(3) 0.51326(19) 0.2960(2) 0.0449(13) Uani d . 1
C C74 1.6506(3) 0.50695(18) 0.2982(2) 0.0421(13) Uani d . 1
C C83 1.7523(3) 0.4284(2) 0.3145(2) 0.0463(14) Uani d . 1
C C71 1.7027(3) 0.59174(19) 0.2781(2) 0.0584(15) Uani d . 1
H H71A 1.7203 0.6209 0.2711 0.070 Uiso calc R 1
C C76 1.5334(3) 0.4120(2) 0.3235(3) 0.0579(16) Uani d . 1
C C72 1.6282(3) 0.58912(19) 0.2803(2) 0.0559(15) Uani d . 1
H H72A 1.5969 0.6155 0.2747 0.067 Uiso calc R 1
C C80 1.5631(3) 0.3289(2) 0.3471(3) 0.0825(18) Uani d . 1
H H80A 1.5972 0.3037 0.3539 0.099 Uiso calc R 1
C C77 1.4598(3) 0.4054(2) 0.3285(3) 0.0779(19) Uani d . 1
H H77A 1.4251 0.4302 0.3218 0.094 Uiso calc R 1
C C79 1.4919(4) 0.3230(2) 0.3527(3) 0.099(2) Uani d . 1
H H79A 1.4772 0.2936 0.3626 0.119 Uiso calc R 1
C C78 1.4413(4) 0.3615(3) 0.3435(4) 0.099(2) Uani d . 1
H H78A 1.3935 0.3569 0.3477 0.119 Uiso calc R 1
C C87 1.7764(3) 0.4732(2) 0.3055(2) 0.0481(14) Uani d . 1
C C84 1.8045(3) 0.39118(19) 0.3239(2) 0.0581(15) Uani d . 1
H H84A 1.7904 0.3609 0.3302 0.070 Uiso calc R 1
C C86 1.8965(3) 0.4459(2) 0.3145(3) 0.0703(19) Uani d . 1
H H86A 1.9463 0.4515 0.3151 0.084 Uiso calc R 1
C C81 1.5837(3) 0.3734(2) 0.3310(3) 0.0591(15) Uani d . 1
C C85 1.8776(3) 0.4005(2) 0.3234(3) 0.0713(18) Uani d . 1
H H85A 1.9136 0.3765 0.3291 0.086 Uiso calc R 1
C C91 1.4274(3) 0.72455(17) 0.2763(3) 0.0425(13) Uani d . 1
C C49 0.7409(3) 0.76772(15) 0.1642(2) 0.0318(12) Uani d . 1
C C4 0.0579(3) 0.79099(17) -0.5125(3) 0.0398(13) Uani d . 1
C C51 0.8109(3) 0.77036(15) 0.2341(2) 0.0394(13) Uani d . 1
H H51A 0.8559 0.7858 0.2357 0.047 Uiso calc R 1
C C50 0.7376(3) 0.79132(17) 0.0924(3) 0.0401(13) Uani d . 1
C C92 1.4280(3) 0.70300(19) 0.2048(3) 0.0445(14) Uani d . 1
C C90 1.4906(3) 0.71774(16) 0.3494(3) 0.0480(14) Uani d . 1
H H90A 1.5333 0.6986 0.3546 0.058 Uiso calc R 1
C C48 0.6751(3) 0.74402(16) 0.1629(2) 0.0397(13) Uani d . 1
H H48A 0.6282 0.7419 0.1163 0.048 Uiso calc R 1
C C58 1.1528(3) 0.48517(18) 0.2979(2) 0.0404(12) Uani d . 1
C C62 1.2289(3) 0.47932(19) 0.2990(2) 0.0436(13) Uani d . 1
C C68 1.1629(3) 0.5709(2) 0.2887(2) 0.0458(13) Uani d . 1
C C57 1.1194(3) 0.53158(18) 0.2933(2) 0.0429(13) Uani d . 1
C C59 1.1112(3) 0.4447(2) 0.3007(2) 0.0501(14) Uani d . 1
H H59A 1.0612 0.4471 0.3012 0.060 Uiso calc R 1
C C67 1.2434(3) 0.5647(2) 0.2921(2) 0.0490(14) Uani d . 1
C C63 1.2752(3) 0.5202(2) 0.2979(2) 0.0467(14) Uani d . 1
C C65 1.3657(3) 0.5952(2) 0.2977(3) 0.0687(17) Uani d . 1
H H65A 1.3982 0.6198 0.2975 0.082 Uiso calc R 1
C C60 1.1440(3) 0.40219(19) 0.3026(2) 0.0558(15) Uani d . 1
H H60A 1.1169 0.3751 0.3039 0.067 Uiso calc R 1
C C61 1.2192(3) 0.4001(2) 0.3025(2) 0.0597(15) Uani d . 1
H H61A 1.2413 0.3709 0.3033 0.072 Uiso calc R 1
C C66 1.2897(3) 0.6029(2) 0.2926(3) 0.0640(16) Uani d . 1
H H66A 1.2701 0.6330 0.2896 0.077 Uiso calc R 1
C C69 1.0620(3) 0.6182(2) 0.2845(3) 0.0668(17) Uani d . 1
C C64 1.3918(3) 0.5499(3) 0.3032(3) 0.077(2) Uani d . 1
H H64A 1.4431 0.5450 0.3069 0.092 Uiso calc R 1
C C56 1.0182(3) 0.5785(2) 0.2893(3) 0.0556(15) Uani d . 1
C C55 0.9428(3) 0.5857(2) 0.2907(3) 0.0745(19) Uani d . 1
H H55A 0.9127 0.5604 0.2935 0.089 Uiso calc R 1
C C53 0.9594(4) 0.6688(3) 0.2843(4) 0.126(3) Uani d . 1
H H53A 0.9393 0.6986 0.2840 0.152 Uiso calc R 1
C C54 0.9153(4) 0.6296(3) 0.2879(4) 0.102(2) Uani d . 1
H H54A 0.8657 0.6340 0.2883 0.122 Uiso calc R 1
C C70 1.0314(4) 0.6632(3) 0.2814(4) 0.115(2) Uani d . 1
H H70A 1.0598 0.6890 0.2773 0.138 Uiso calc R 1
Zn Zn2 0.74422(3) 0.663277(18) 0.48392(3) 0.03978(14) Uani d . 1
Zn Zn3 1.41656(3) 0.83417(2) 0.58424(3) 0.04289(16) Uani d . 1
Zn Zn1 0.06811(3) 0.66557(2) -0.11998(3) 0.04340(16) Uani d . 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C112 N18 C113 . . 118.7(4) ?
C112 N18 Zn3 . . 126.5(3) ?
C113 N18 Zn3 . . 114.7(3) ?
C26 N1 C9 . . 118.8(4) ?
C26 N1 Zn1 . . 125.9(4) ?
C9 N1 Zn1 . . 115.3(3) ?
C27 N8 C44 . . 118.1(4) ?
C27 N8 Zn2 . . 126.8(4) ?
C44 N8 Zn2 . . 115.1(3) ?
C42 N7 C43 . . 117.8(4) ?
C42 N7 Zn2 . . 126.7(4) ?
C43 N7 Zn2 . . 115.4(3) ?
C11 N2 C10 . . 117.9(4) ?
C11 N2 Zn1 . . 127.1(4) ?
C10 N2 Zn1 . . 115.0(3) ?
C97 N17 C114 . . 117.7(4) ?
C97 N17 Zn3 . . 127.3(4) ?
C114 N17 Zn3 . . 114.9(3) ?
C15 N3 C16 . . 116.6(5) ?
C101 N20 C102 . . 116.4(5) ?
C22 N4 C21 . . 116.7(5) ?
C108 N19 C107 . . 116.2(5) ?
C38 N6 C37 . . 116.4(5) ?
C31 N5 C32 . . 116.6(5) ?
C75 N13 C76 . . 116.2(5) ?
C71 N16 C88 . . 117.0(5) ?
C82 N14 C81 . . 115.9(5) ?
C86 N15 C87 . . 117.2(5) ?
C61 N11 C62 . . 117.7(4) ?
C57 N10 C56 . . 115.8(5) ?
C64 N12 C63 . . 116.6(5) ?
C68 N9 C69 . . 115.5(5) ?
C45 O6 Zn2 . . 94.5(3) ?
C45 O5 Zn2 . . 83.5(3) ?
C8 O1 Zn1 . . 89.2(3) ?
C8 O2 Zn1 . . 86.6(3) ?
C96 O11 Zn3 . . 93.0(3) ?
C96 O12 Zn3 . . 85.4(3) ?
C92 O10 Zn3 . 4_575 89.4(3) ?
C4 O3 Zn1 . 4_575 93.7(3) ?
C92 O9 Zn3 . 4_575 87.6(3) ?
C4 O4 Zn1 . 4_575 84.3(3) ?
C50 O8 Zn2 . 4_575 95.9(3) ?
C50 O7 Zn2 . 4_575 83.2(3) ?
C47 C46 C52 . . 119.7(4) ?
C47 C46 C45 . . 120.9(4) ?
C52 C46 C45 . . 119.4(4) ?
C51 C52 C46 . . 120.2(4) ?
C51 C52 H52A . . 119.9 ?
C46 C52 H52A . . 119.9 ?
O5 C45 O6 . . 121.5(4) ?
O5 C45 C46 . . 119.8(4) ?
O6 C45 C46 . . 118.8(4) ?
O5 C45 Zn2 . . 66.7(3) ?
O6 C45 Zn2 . . 54.9(2) ?
C46 C45 Zn2 . . 172.7(4) ?
C48 C47 C46 . . 119.8(5) ?
C48 C47 H47A . . 120.1 ?
C46 C47 H47A . . 120.1 ?
O2 C8 O1 . . 122.1(5) ?
O2 C8 C7 . . 119.7(5) ?
O1 C8 C7 . . 118.3(5) ?
O2 C8 Zn1 . . 62.9(3) ?
O1 C8 Zn1 . . 59.3(2) ?
C7 C8 Zn1 . . 174.9(4) ?
C6 C7 C1 . . 119.5(4) ?
C6 C7 C8 . . 121.8(5) ?
C1 C7 C8 . . 118.7(4) ?
C2 C1 C7 . . 120.0(4) ?
C2 C1 H1A . . 120.0 ?
C7 C1 H1A . . 120.0 ?
N2 C10 C14 . . 123.7(4) ?
N2 C10 C9 . . 115.7(5) ?
C14 C10 C9 . . 120.7(5) ?
C3 C5 C6 . . 121.1(4) ?
C3 C5 H5B . . 119.5 ?
C6 C5 H5B . . 119.5 ?
N17 C114 C100 . . 123.8(4) ?
N17 C114 C113 . . 115.4(5) ?
C100 C114 C113 . . 120.8(5) ?
N1 C9 C23 . . 122.9(4) ?
N1 C9 C10 . . 116.8(4) ?
C23 C9 C10 . . 120.2(5) ?
C2 C3 C5 . . 118.3(4) ?
C2 C3 C4 . . 120.0(5) ?
C5 C3 C4 . . 121.6(4) ?
C7 C6 C5 . . 119.8(4) ?
C7 C6 H6B . . 120.1 ?
C5 C6 H6B . . 120.1 ?
N18 C113 C109 . . 123.4(4) ?
N18 C113 C114 . . 116.9(4) ?
C109 C113 C114 . . 119.6(5) ?
C10 C14 C13 . . 117.6(5) ?
C10 C14 C15 . . 120.5(5) ?
C13 C14 C15 . . 122.0(5) ?
C114 C100 C99 . . 117.1(5) ?
C114 C100 C101 . . 119.8(4) ?
C99 C100 C101 . . 123.1(5) ?
N18 C112 C111 . . 122.2(5) ?
N18 C112 H11B . . 118.9 ?
C111 C112 H11B . . 118.9 ?
C12 C13 C14 . . 119.3(5) ?
C12 C13 H13B . . 120.3 ?
C14 C13 H13B . . 120.3 ?
C13 C12 C11 . . 119.4(5) ?
C13 C12 H12B . . 120.3 ?
C11 C12 H12B . . 120.3 ?
C98 C99 C100 . . 119.4(5) ?
C98 C99 H99A . . 120.3 ?
C100 C99 H99A . . 120.3 ?
N2 C11 C12 . . 122.2(5) ?
N2 C11 H11C . . 118.9 ?
C12 C11 H11C . . 118.9 ?
N17 C97 C98 . . 122.8(5) ?
N17 C97 H97A . . 118.6 ?
C98 C97 H97A . . 118.6 ?
C99 C98 C97 . . 119.1(5) ?
C99 C98 H98A . . 120.4 ?
C97 C98 H98A . . 120.4 ?
O12 C96 O11 . . 120.4(4) ?
O12 C96 C95 . . 121.1(4) ?
O11 C96 C95 . . 118.5(4) ?
O12 C96 Zn3 . . 64.2(2) ?
O11 C96 Zn3 . . 56.2(2) ?
C95 C96 Zn3 . . 174.7(4) ?
N3 C16 C17 . . 119.2(5) ?
N3 C16 C21 . . 121.6(5) ?
C17 C16 C21 . . 119.1(6) ?
N3 C15 C22 . . 121.0(5) ?
N3 C15 C14 . . 119.6(5) ?
C22 C15 C14 . . 119.3(5) ?
N20 C101 C108 . . 122.6(5) ?
N20 C101 C100 . . 118.3(5) ?
C108 C101 C100 . . 119.1(5) ?
C95 C89 C90 . . 119.8(4) ?
C95 C89 H89A . . 120.1 ?
C90 C89 H89A . . 120.1 ?
C94 C95 C89 . . 119.3(4) ?
C94 C95 C96 . . 120.0(5) ?
C89 C95 C96 . . 120.7(4) ?
C1 C2 C3 . . 121.3(5) ?
C1 C2 H2A . . 119.3 ?
C3 C2 H2A . . 119.3 ?
C19 C20 C21 . . 120.9(6) ?
C19 C20 H20B . . 119.6 ?
C21 C20 H20B . . 119.6 ?
C9 C23 C24 . . 117.6(5) ?
C9 C23 C22 . . 120.5(4) ?
C24 C23 C22 . . 121.9(5) ?
C113 C109 C110 . . 116.4(4) ?
C113 C109 C108 . . 120.5(4) ?
C110 C109 C108 . . 123.1(5) ?
N8 C44 C30 . . 124.3(5) ?
N8 C44 C43 . . 116.4(5) ?
C30 C44 C43 . . 119.3(5) ?
N4 C21 C20 . . 119.6(5) ?
N4 C21 C16 . . 121.8(5) ?
C20 C21 C16 . . 118.7(6) ?
N1 C26 C25 . . 121.9(5) ?
N1 C26 H26A . . 119.0 ?
C25 C26 H26A . . 119.0 ?
C95 C94 C93 . . 121.1(5) ?
C95 C94 H94A . . 119.5 ?
C93 C94 H94A . . 119.5 ?
C18 C17 C16 . . 120.9(6) ?
C18 C17 H17A . . 119.6 ?
C16 C17 H17A . . 119.6 ?
N20 C102 C103 . . 119.6(6) ?
N20 C102 C107 . . 121.2(6) ?
C103 C102 C107 . . 119.1(6) ?
N19 C107 C106 . . 118.8(6) ?
N19 C107 C102 . . 122.2(5) ?
C106 C107 C102 . . 119.0(6) ?
C105 C106 C107 . . 119.8(6) ?
C105 C106 H10B . . 120.1 ?
C107 C106 H10B . . 120.1 ?
C91 C93 C94 . . 120.1(4) ?
C91 C93 H93A . . 120.0 ?
C94 C93 H93A . . 120.0 ?
N7 C43 C39 . . 123.5(5) ?
N7 C43 C44 . . 115.8(5) ?
C39 C43 C44 . . 120.7(5) ?
C111 C110 C109 . . 120.0(5) ?
C111 C110 H11D . . 120.0 ?
C109 C110 H11D . . 120.0 ?
C25 C24 C23 . . 118.8(5) ?
C25 C24 H24A . . 120.6 ?
C23 C24 H24A . . 120.6 ?
C24 C25 C26 . . 119.9(5) ?
C24 C25 H25A . . 120.1 ?
C26 C25 H25A . . 120.1 ?
C110 C111 C112 . . 119.3(5) ?
C110 C111 H11E . . 120.3 ?
C112 C111 H11E . . 120.3 ?
C29 C28 C27 . . 121.2(5) ?
C29 C28 H28A . . 119.4 ?
C27 C28 H28A . . 119.4 ?
N8 C27 C28 . . 120.9(5) ?
N8 C27 H27A . . 119.6 ?
C28 C27 H27A . . 119.6 ?
C40 C41 C42 . . 119.4(5) ?
C40 C41 H41A . . 120.3 ?
C42 C41 H41A . . 120.3 ?
C44 C30 C29 . . 115.9(5) ?
C44 C30 C31 . . 120.9(5) ?
C29 C30 C31 . . 123.2(5) ?
C28 C29 C30 . . 119.6(6) ?
C28 C29 H29A . . 120.2 ?
C30 C29 H29A . . 120.2 ?
C40 C39 C43 . . 117.4(5) ?
C40 C39 C38 . . 122.7(5) ?
C43 C39 C38 . . 119.9(5) ?
C20 C19 C18 . . 121.7(6) ?
C20 C19 H19B . . 119.2 ?
C18 C19 H19B . . 119.2 ?
C41 C40 C39 . . 119.9(5) ?
C41 C40 H40A . . 120.1 ?
C39 C40 H40A . . 120.1 ?
C17 C18 C19 . . 118.8(6) ?
C17 C18 H18A . . 120.6 ?
C19 C18 H18A . . 120.6 ?
N4 C22 C15 . . 122.3(5) ?
N4 C22 C23 . . 118.8(4) ?
C15 C22 C23 . . 118.8(5) ?
N19 C108 C101 . . 121.3(5) ?
N19 C108 C109 . . 118.5(5) ?
C101 C108 C109 . . 120.1(5) ?
N7 C42 C41 . . 122.0(5) ?
N7 C42 H42A . . 119.0 ?
C41 C42 H42A . . 119.0 ?
N6 C38 C31 . . 121.6(6) ?
N6 C38 C39 . . 118.6(5) ?
C31 C38 C39 . . 119.8(6) ?
C103 C104 C105 . . 119.6(7) ?
C103 C104 H10C . . 120.2 ?
C105 C104 H10C . . 120.2 ?
C104 C103 C102 . . 120.2(6) ?
C104 C103 H10D . . 119.9 ?
C102 C103 H10D . . 119.9 ?
C106 C105 C104 . . 122.2(7) ?
C106 C105 H10E . . 118.9 ?
C104 C105 H10E . . 118.9 ?
N5 C32 C37 . . 121.9(7) ?
N5 C32 C33 . . 119.3(7) ?
C37 C32 C33 . . 118.8(7) ?
C34 C33 C32 . . 119.5(7) ?
C34 C33 H33A . . 120.2 ?
C32 C33 H33A . . 120.2 ?
N5 C31 C38 . . 122.0(6) ?
N5 C31 C30 . . 118.7(6) ?
C38 C31 C30 . . 119.2(6) ?
N6 C37 C32 . . 121.4(7) ?
N6 C37 C36 . . 118.8(7) ?
C32 C37 C36 . . 119.8(7) ?
C35 C36 C37 . . 120.2(7) ?
C35 C36 H36A . . 119.9 ?
C37 C36 H36A . . 119.9 ?
C36 C35 C34 . . 120.6(8) ?
C36 C35 H35A . . 119.7 ?
C34 C35 H35A . . 119.7 ?
C33 C34 C35 . . 121.0(8) ?
C33 C34 H34A . . 119.5 ?
C35 C34 H34A . . 119.5 ?
N13 C75 C82 . . 121.5(5) ?
N13 C75 C74 . . 118.4(5) ?
C82 C75 C74 . . 120.0(5) ?
N14 C82 C75 . . 123.0(5) ?
N14 C82 C83 . . 117.6(5) ?
C75 C82 C83 . . 119.4(5) ?
C72 C73 C74 . . 120.9(5) ?
C72 C73 H73A . . 119.5 ?
C74 C73 H73A . . 119.5 ?
N16 C88 C74 . . 122.7(5) ?
N16 C88 C87 . . 117.6(5) ?
C74 C88 C87 . . 119.7(5) ?
C88 C74 C73 . . 117.9(5) ?
C88 C74 C75 . . 120.4(5) ?
C73 C74 C75 . . 121.7(5) ?
C84 C83 C87 . . 118.7(5) ?
C84 C83 C82 . . 121.6(6) ?
C87 C83 C82 . . 119.8(5) ?
N16 C71 C72 . . 124.7(5) ?
N16 C71 H71A . . 117.7 ?
C72 C71 H71A . . 117.7 ?
N13 C76 C81 . . 121.7(5) ?
N13 C76 C77 . . 118.6(6) ?
C81 C76 C77 . . 119.7(6) ?
C73 C72 C71 . . 116.8(5) ?
C73 C72 H72A . . 121.6 ?
C71 C72 H72A . . 121.6 ?
C79 C80 C81 . . 119.2(6) ?
C79 C80 H80A . . 120.4 ?
C81 C80 H80A . . 120.4 ?
C78 C77 C76 . . 118.2(6) ?
C78 C77 H77A . . 120.9 ?
C76 C77 H77A . . 120.9 ?
C80 C79 C78 . . 120.0(7) ?
C80 C79 H79A . . 120.0 ?
C78 C79 H79A . . 120.0 ?
C77 C78 C79 . . 122.4(6) ?
C77 C78 H78A . . 118.8 ?
C79 C78 H78A . . 118.8 ?
N15 C87 C83 . . 122.4(5) ?
N15 C87 C88 . . 116.9(5) ?
C83 C87 C88 . . 120.7(5) ?
C85 C84 C83 . . 118.3(6) ?
C85 C84 H84A . . 120.9 ?
C83 C84 H84A . . 120.9 ?
N15 C86 C85 . . 124.5(6) ?
N15 C86 H86A . . 117.8 ?
C85 C86 H86A . . 117.8 ?
N14 C81 C80 . . 117.7(6) ?
N14 C81 C76 . . 121.7(6) ?
C80 C81 C76 . . 120.5(6) ?
C86 C85 C84 . . 119.0(6) ?
C86 C85 H85A . . 120.5 ?
C84 C85 H85A . . 120.5 ?
C93 C91 C90 . . 119.0(4) ?
C93 C91 C92 . . 120.1(4) ?
C90 C91 C92 . . 120.9(5) ?
C48 C49 C51 . . 119.0(4) ?
C48 C49 C50 . . 121.4(4) ?
C51 C49 C50 . . 119.6(4) ?
O4 C4 O3 . . 121.1(4) ?
O4 C4 C3 . . 120.0(4) ?
O3 C4 C3 . . 118.9(4) ?
O4 C4 Zn1 . 4_575 65.5(2) ?
O3 C4 Zn1 . 4_575 55.6(2) ?
C3 C4 Zn1 . 4_575 174.5(4) ?
C52 C51 C49 . . 120.1(5) ?
C52 C51 H51A . . 120.0 ?
C49 C51 H51A . . 120.0 ?
O7 C50 O8 . . 120.7(4) ?
O7 C50 C49 . . 119.0(5) ?
O8 C50 C49 . . 120.3(4) ?
O7 C50 Zn2 . 4_575 66.8(3) ?
O8 C50 Zn2 . 4_575 54.0(2) ?
C49 C50 Zn2 . 4_575 173.3(4) ?
O9 C92 O10 . . 121.3(5) ?
O9 C92 C91 . . 121.2(5) ?
O10 C92 C91 . . 117.5(5) ?
O9 C92 Zn3 . 4_575 61.8(2) ?
O10 C92 Zn3 . 4_575 59.5(2) ?
C91 C92 Zn3 . 4_575 174.9(3) ?
C91 C90 C89 . . 120.8(5) ?
C91 C90 H90A . . 119.6 ?
C89 C90 H90A . . 119.6 ?
C47 C48 C49 . . 121.2(4) ?
C47 C48 H48A . . 119.4 ?
C49 C48 H48A . . 119.4 ?
C59 C58 C62 . . 117.4(5) ?
C59 C58 C57 . . 122.3(5) ?
C62 C58 C57 . . 120.3(5) ?
N11 C62 C58 . . 122.5(5) ?
N11 C62 C63 . . 118.0(5) ?
C58 C62 C63 . . 119.4(5) ?
N9 C68 C57 . . 122.7(5) ?
N9 C68 C67 . . 117.9(5) ?
C57 C68 C67 . . 119.4(5) ?
N10 C57 C68 . . 122.5(5) ?
N10 C57 C58 . . 117.6(5) ?
C68 C57 C58 . . 119.9(5) ?
C60 C59 C58 . . 120.0(5) ?
C60 C59 H59A . . 120.0 ?
C58 C59 H59A . . 120.0 ?
C63 C67 C66 . . 119.2(5) ?
C63 C67 C68 . . 120.1(5) ?
C66 C67 C68 . . 120.7(6) ?
N12 C63 C67 . . 122.4(5) ?
N12 C63 C62 . . 116.9(5) ?
C67 C63 C62 . . 120.7(5) ?
C64 C65 C66 . . 118.0(6) ?
C64 C65 H65A . . 121.0 ?
C66 C65 H65A . . 121.0 ?
C59 C60 C61 . . 118.2(5) ?
C59 C60 H60A . . 120.9 ?
C61 C60 H60A . . 120.9 ?
N11 C61 C60 . . 124.2(5) ?
N11 C61 H61A . . 117.9 ?
C60 C61 H61A . . 117.9 ?
C65 C66 C67 . . 118.4(6) ?
C65 C66 H66A . . 120.8 ?
C67 C66 H66A . . 120.8 ?
N9 C69 C70 . . 117.4(6) ?
N9 C69 C56 . . 121.9(6) ?
C70 C69 C56 . . 120.7(6) ?
N12 C64 C65 . . 125.4(6) ?
N12 C64 H64A . . 117.3 ?
C65 C64 H64A . . 117.3 ?
N10 C56 C55 . . 119.9(6) ?
N10 C56 C69 . . 121.6(5) ?
C55 C56 C69 . . 118.5(6) ?
C54 C55 C56 . . 119.3(6) ?
C54 C55 H55A . . 120.4 ?
C56 C55 H55A . . 120.4 ?
C70 C53 C54 . . 120.1(7) ?
C70 C53 H53A . . 119.9 ?
C54 C53 H53A . . 119.9 ?
C55 C54 C53 . . 122.2(6) ?
C55 C54 H54A . . 118.9 ?
C53 C54 H54A . . 118.9 ?
C53 C70 C69 . . 119.2(7) ?
C53 C70 H70A . . 120.4 ?
C69 C70 H70A . . 120.4 ?
O8 Zn2 O6 4_576 . 140.77(11) y
O8 Zn2 N7 4_576 . 103.00(12) y
O6 Zn2 N7 . . 106.86(12) y
O8 Zn2 N8 4_576 . 106.44(12) y
O6 Zn2 N8 . . 104.53(12) y
N7 Zn2 N8 . . 77.21(13) y
O8 Zn2 O5 4_576 . 96.08(11) y
O6 Zn2 O5 . . 60.38(10) y
N7 Zn2 O5 . . 88.50(14) y
N8 Zn2 O5 . . 155.46(12) y
O8 Zn2 O7 4_576 4_576 60.10(11) y
O6 Zn2 O7 . 4_576 97.67(11) y
N7 Zn2 O7 . 4_576 153.93(13) y
N8 Zn2 O7 . 4_576 88.38(14) y
O5 Zn2 O7 . 4_576 111.72(11) y
C45 Zn2 C50 . 4_576 119.23(13) y
O11 Zn3 O10 . 4_576 102.46(13) y
O11 Zn3 N17 . . 104.90(13) y
O10 Zn3 N17 4_576 . 151.84(13) y
O11 Zn3 N18 . . 102.19(12) y
O10 Zn3 N18 4_576 . 90.35(13) y
N17 Zn3 N18 . . 77.54(15) y
O11 Zn3 O9 . 4_576 156.60(14) y
O10 Zn3 O9 4_576 4_576 61.63(12) y
N17 Zn3 O9 . 4_576 93.89(13) y
N18 Zn3 O9 . 4_576 95.29(12) y
O11 Zn3 O12 . . 61.15(10) y
O10 Zn3 O12 4_576 . 103.70(12) y
N17 Zn3 O12 . . 95.26(13) y
N18 Zn3 O12 . . 159.91(12) y
O9 Zn3 O12 4_576 . 103.96(12) y
O3 Zn1 O1 4_576 . 152.83(14) y
O3 Zn1 N1 4_576 . 100.52(12) y
O1 Zn1 N1 . . 98.78(12) y
O3 Zn1 N2 4_576 . 102.06(12) y
O1 Zn1 N2 . . 100.73(12) y
N1 Zn1 N2 . . 77.18(15) y
O3 Zn1 O2 4_576 . 98.85(13) y
O1 Zn1 O2 . . 61.95(11) y
N1 Zn1 O2 . . 90.52(13) y
N2 Zn1 O2 . . 157.32(13) y
O3 Zn1 O4 4_576 4_576 60.91(10) y
O1 Zn1 O4 . 4_576 102.94(11) y
N1 Zn1 O4 . 4_576 157.77(11) y
N2 Zn1 O4 . 4_576 94.07(13) y
O2 Zn1 O4 . 4_576 103.76(13) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 N1 . 2.121(4) y
Zn1 N2 . 2.130(4) y
Zn1 O1 . 2.098(3) y
Zn1 O2 . 2.176(3) y
Zn1 O3 4_576 2.044(3) y
Zn1 O4 4_576 2.260(3) y
Zn2 N8 . 2.125(4) y
Zn2 N7 . 2.121(4) y
Zn2 O6 . 2.037(3) y
Zn2 O5 . 2.294(3) y
Zn2 O8 4_576 2.024(3) y
Zn2 O7 4_576 2.304(3) y
Zn3 N18 . 2.123(4) y
Zn3 N17 . 2.118(4) y
Zn3 O11 . 2.049(3) y
Zn3 O12 . 2.225(3) y
Zn3 O10 4_576 2.114(3) y
Zn3 O9 4_576 2.164(3) y
N18 C112 . 1.331(5) ?
N18 C113 . 1.332(5) ?
N1 C26 . 1.330(5) ?
N1 C9 . 1.344(5) ?
N8 C27 . 1.340(5) ?
N8 C44 . 1.341(5) ?
N7 C42 . 1.337(5) ?
N7 C43 . 1.345(5) ?
N2 C11 . 1.329(5) ?
N2 C10 . 1.359(5) ?
N17 C97 . 1.326(5) ?
N17 C114 . 1.354(5) ?
N3 C15 . 1.340(6) ?
N3 C16 . 1.353(6) ?
N20 C101 . 1.333(5) ?
N20 C102 . 1.337(6) ?
N4 C22 . 1.326(5) ?
N4 C21 . 1.345(6) ?
N19 C108 . 1.335(5) ?
N19 C107 . 1.346(6) ?
N6 C38 . 1.348(6) ?
N6 C37 . 1.353(7) ?
N5 C31 . 1.330(6) ?
N5 C32 . 1.352(7) ?
N13 C75 . 1.341(5) ?
N13 C76 . 1.369(6) ?
N16 C71 . 1.334(6) ?
N16 C88 . 1.349(6) ?
N14 C82 . 1.336(6) ?
N14 C81 . 1.360(6) ?
N15 C86 . 1.319(6) ?
N15 C87 . 1.359(5) ?
N11 C61 . 1.325(6) ?
N11 C62 . 1.343(6) ?
N10 C57 . 1.340(5) ?
N10 C56 . 1.350(6) ?
N12 C64 . 1.322(6) ?
N12 C63 . 1.353(5) ?
N9 C68 . 1.330(6) ?
N9 C69 . 1.363(6) ?
O6 C45 . 1.267(5) ?
O5 C45 . 1.243(5) ?
O1 C8 . 1.275(5) ?
O2 C8 . 1.240(5) ?
O11 C96 . 1.263(5) ?
O12 C96 . 1.249(4) ?
O10 C92 . 1.267(5) ?
O3 C4 . 1.263(5) ?
O10 Zn3 4_575 2.114(3) ?
O3 Zn1 4_575 2.044(3) ?
O9 Zn3 4_575 2.164(3) ?
O4 Zn1 4_575 2.260(3) ?
O8 Zn2 4_575 2.024(3) ?
O7 Zn2 4_575 2.304(3) ?
O9 C92 . 1.248(5) ?
O4 C4 . 1.251(4) ?
O8 C50 . 1.258(5) ?
O7 C50 . 1.251(5) ?
C46 C47 . 1.383(5) ?
C46 C52 . 1.387(5) ?
C46 C45 . 1.506(5) ?
C52 C51 . 1.385(5) ?
C52 H52A . 0.9300 ?
C45 Zn2 . 2.482(5) ?
C47 C48 . 1.374(5) ?
C47 H47A . 0.9300 ?
C8 C7 . 1.514(6) ?
C8 Zn1 . 2.439(5) ?
C7 C6 . 1.369(5) ?
C7 C1 . 1.388(5) ?
C1 C2 . 1.369(5) ?
C1 H1A . 0.9300 ?
C10 C14 . 1.371(6) ?
C10 C9 . 1.457(5) ?
C5 C3 . 1.379(5) ?
C5 C6 . 1.385(5) ?
C5 H5B . 0.9300 ?
C114 C100 . 1.383(6) ?
C114 C113 . 1.470(5) ?
C9 C23 . 1.390(6) ?
C3 C2 . 1.373(5) ?
C3 C4 . 1.493(5) ?
C6 H6B . 0.9300 ?
C113 C109 . 1.392(6) ?
C14 C13 . 1.402(5) ?
C14 C15 . 1.463(6) ?
C100 C99 . 1.405(5) ?
C100 C101 . 1.473(6) ?
C112 C111 . 1.383(6) ?
C112 H11B . 0.9300 ?
C13 C12 . 1.370(6) ?
C13 H13B . 0.9300 ?
C12 C11 . 1.394(6) ?
C12 H12B . 0.9300 ?
C99 C98 . 1.370(6) ?
C99 H99A . 0.9300 ?
C11 H11C . 0.9300 ?
C97 C98 . 1.392(6) ?
C97 H97A . 0.9300 ?
C98 H98A . 0.9300 ?
C96 C95 . 1.495(5) ?
C96 Zn3 . 2.463(5) ?
C16 C17 . 1.414(7) ?
C16 C21 . 1.419(6) ?
C15 C22 . 1.437(6) ?
C101 C108 . 1.424(6) ?
C89 C95 . 1.376(5) ?
C89 C90 . 1.388(5) ?
C89 H89A . 0.9300 ?
C95 C94 . 1.375(5) ?
C2 H2A . 0.9300 ?
C20 C19 . 1.343(7) ?
C20 C21 . 1.410(7) ?
C20 H20B . 0.9300 ?
C23 C24 . 1.408(5) ?
C23 C22 . 1.458(6) ?
C109 C110 . 1.409(5) ?
C109 C108 . 1.444(6) ?
C44 C30 . 1.398(6) ?
C44 C43 . 1.468(5) ?
C26 C25 . 1.389(6) ?
C26 H26A . 0.9300 ?
C94 C93 . 1.379(5) ?
C94 H94A . 0.9300 ?
C17 C18 . 1.373(7) ?
C17 H17A . 0.9300 ?
C102 C103 . 1.408(7) ?
C102 C107 . 1.424(7) ?
C107 C106 . 1.423(7) ?
C106 C105 . 1.329(8) ?
C106 H10B . 0.9300 ?
C93 C91 . 1.378(6) ?
C93 H93A . 0.9300 ?
C43 C39 . 1.386(6) ?
C110 C111 . 1.354(6) ?
C110 H11D . 0.9300 ?
C24 C25 . 1.371(6) ?
C24 H24A . 0.9300 ?
C25 H25A . 0.9300 ?
C111 H11E . 0.9300 ?
C28 C29 . 1.348(7) ?
C28 C27 . 1.384(6) ?
C28 H28A . 0.9300 ?
C27 H27A . 0.9300 ?
C41 C40 . 1.360(7) ?
C41 C42 . 1.391(7) ?
C41 H41A . 0.9300 ?
C30 C29 . 1.405(6) ?
C30 C31 . 1.456(6) ?
C29 H29A . 0.9300 ?
C39 C40 . 1.386(6) ?
C39 C38 . 1.466(6) ?
C19 C18 . 1.415(7) ?
C19 H19B . 0.9300 ?
C40 H40A . 0.9300 ?
C18 H18A . 0.9300 ?
C42 H42A . 0.9300 ?
C38 C31 . 1.419(5) ?
C104 C103 . 1.369(7) ?
C104 C105 . 1.413(8) ?
C104 H10C . 0.9300 ?
C103 H10D . 0.9300 ?
C105 H10E . 0.9300 ?
C32 C37 . 1.412(6) ?
C32 C33 . 1.424(7) ?
C33 C34 . 1.363(8) ?
C33 H33A . 0.9300 ?
C37 C36 . 1.415(7) ?
C36 C35 . 1.344(8) ?
C36 H36A . 0.9300 ?
C35 C34 . 1.417(7) ?
C35 H35A . 0.9300 ?
C34 H34A . 0.9300 ?
C75 C82 . 1.416(6) ?
C75 C74 . 1.458(6) ?
C82 C83 . 1.463(6) ?
C73 C72 . 1.361(6) ?
C73 C74 . 1.391(6) ?
C73 H73A . 0.9300 ?
C88 C74 . 1.390(5) ?
C88 C87 . 1.461(6) ?
C83 C84 . 1.397(6) ?
C83 C87 . 1.398(6) ?
C71 C72 . 1.397(6) ?
C71 H71A . 0.9300 ?
C76 C81 . 1.412(7) ?
C76 C77 . 1.417(6) ?
C72 H72A . 0.9300 ?
C80 C79 . 1.377(6) ?
C80 C81 . 1.406(7) ?
C80 H80A . 0.9300 ?
C77 C78 . 1.369(8) ?
C77 H77A . 0.9300 ?
C79 C78 . 1.408(8) ?
C79 H79A . 0.9300 ?
C78 H78A . 0.9300 ?
C84 C85 . 1.380(6) ?
C84 H84A . 0.9300 ?
C86 C85 . 1.378(7) ?
C86 H86A . 0.9300 ?
C85 H85A . 0.9300 ?
C91 C90 . 1.381(5) ?
C91 C92 . 1.499(6) ?
C49 C48 . 1.385(5) ?
C49 C51 . 1.391(5) ?
C49 C50 . 1.500(6) ?
C51 H51A . 0.9300 ?
C90 H90A . 0.9300 ?
C48 H48A . 0.9300 ?
C58 C59 . 1.407(6) ?
C58 C62 . 1.407(5) ?
C58 C57 . 1.455(6) ?
C62 C63 . 1.458(6) ?
C68 C57 . 1.412(6) ?
C68 C67 . 1.471(6) ?
C59 C60 . 1.357(6) ?
C59 H59A . 0.9300 ?
C67 C63 . 1.388(6) ?
C67 C66 . 1.391(6) ?
C65 C64 . 1.374(7) ?
C65 C66 . 1.382(6) ?
C65 H65A . 0.9300 ?
C60 C61 . 1.392(6) ?
C60 H60A . 0.9300 ?
C61 H61A . 0.9300 ?
C66 H66A . 0.9300 ?
C69 C70 . 1.404(8) ?
C69 C56 . 1.422(7) ?
C64 H64A . 0.9300 ?
C56 C55 . 1.419(6) ?
C55 C54 . 1.352(7) ?
C55 H55A . 0.9300 ?
C53 C70 . 1.366(7) ?
C53 C54 . 1.409(8) ?
C53 H53A . 0.9300 ?
C54 H54A . 0.9300 ?
C70 H70A . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C5 H5B O5 1_454 0.93 2.42 3.238(6) 147
C112 H11B O3 1_656 0.93 2.31 2.993(6) 130
C26 H26A O11 4_475 0.93 2.42 3.003(6) 120
C48 H48A O12 4_475 0.93 2.51 3.340(6) 149
C52 H52A O4 1_656 0.93 2.52 3.345(6) 147
C55 H55A N15 1_455 0.93 2.60 3.525(8) 171
C60 H60A O1 3_665 0.93 2.56 3.388(6) 149
C72 H72A O9 . 0.93 2.57 3.455(6) 158
C80 H80A O10 2_845 0.93 2.58 3.433(7) 152
C89 H89A O7 4_676 0.93 2.41 3.219(7) 145
