#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:27:47 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229869 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/92/1549204.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_1549204
loop_
_publ_author_name
'Mawai, Kiran'
'Nathani, Sandip'
'Roy, Partha'
'Singh, U. P.'
'Ghosh, Kaushik'
_publ_section_title
;
 Combined experimental and theoretical studies on selective sensing of
 zinc and pyrophosphate ions by rational design of compartmental
 chemosensor probe: Dual sensing behaviour via secondary recognition
 approach and cell imaging studies.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6421
_journal_page_last               6434
_journal_paper_doi               10.1039/c8dt01016a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C62 H50 N12 O2 Zn2, 0.5(C4 N2), 2(Cl O4)'
_chemical_formula_sum            'C64 H50 Cl2 N13 O10 Zn2'
_chemical_formula_weight         1362.85
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-07-22 deposited with the CCDC.
2018-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.956(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.3887(11)
_cell_length_b                   13.1644(4)
_cell_length_c                   31.1914(9)
_cell_measurement_reflns_used    16129
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.360
_cell_measurement_theta_min      1.31
_cell_volume                     12886.9(7)
_computing_cell_refinement       'Bruker Kappa Apex'
_computing_data_collection       'Bruker Kappa Apex'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi omega scans'
_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  0.0793
_diffrn_reflns_av_sigmaI/netI    0.1119
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            73661
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            square
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       yellow
_exptl_crystal_F_000             5592
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     807
_refine_ls_number_reflns         16012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1662
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.1595P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1976
_reflns_number_gt                7153
_reflns_number_total             16129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt01016a2.cif
_cod_data_source_block           ups2536kg_km_znzn_0ma
_cod_depositor_comments          'Adding full bibliography for 1549204.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1549204
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.159613(15) 0.35822(3) 0.128620(13) 0.03892(15) Uani 1 1 d .
Zn2 Zn 0.090508(16) 0.25515(4) 0.058883(15) 0.04655(17) Uani 1 1 d .
N18 N 0.18234(11) 0.5804(3) 0.10889(12) 0.0529(9) Uani 1 1 d .
C60 C 0.18526(14) 0.2028(3) 0.06151(13) 0.0441(10) Uani 1 1 d .
C68 C 0.07210(12) 0.5154(3) 0.13389(12) 0.0404(10) Uani 1 1 d .
C73 C 0.02896(14) 0.3636(3) 0.13916(13) 0.0489(11) Uani 1 1 d .
C59 C 0.21368(13) 0.1472(3) 0.08764(12) 0.0411(10) Uani 1 1 d .
C74 C 0.06709(13) 0.4112(3) 0.12611(12) 0.0406(10) Uani 1 1 d .
C64 C 0.22092(13) 0.5300(4) 0.11092(13) 0.0475(11) Uani 1 1 d .
C61 C 0.16204(16) 0.2483(3) -0.01347(13) 0.0536(12) Uani 1 1 d .
H61 H 0.1714 0.2591 -0.0412 0.064 Uiso 1 1 calc R
C56 C 0.24953(15) 0.0791(4) 0.02544(14) 0.0551(12) Uani 1 1 d .
C55 C 0.22209(15) 0.1361(4) 0.00027(14) 0.0587(13) Uani 1 1 d .
H55 H 0.2254 0.1342 -0.0293 0.070 Uiso 1 1 calc R
C72 C -0.00177(14) 0.4215(4) 0.16015(15) 0.0598(13) Uani 1 1 d .
H72 H -0.0264 0.3897 0.1694 0.072 Uiso 1 1 calc R
C65 C 0.25837(15) 0.3832(4) 0.12402(14) 0.0576(12) Uani 1 1 d .
H65 H 0.2585 0.3144 0.1309 0.069 Uiso 1 1 calc R
C54 C 0.18992(14) 0.1959(3) 0.01646(13) 0.0487(11) Uani 1 1 d .
C69 C 0.04000(14) 0.5703(3) 0.15397(12) 0.0488(11) Uani 1 1 d .
H69 H 0.0434 0.6397 0.1583 0.059 Uiso 1 1 calc R
C58 C 0.24454(14) 0.0861(3) 0.06920(13) 0.0525(12) Uani 1 1 d .
H58 H 0.2625 0.0485 0.0871 0.063 Uiso 1 1 calc R
C66 C 0.29644(16) 0.4299(4) 0.11834(17) 0.0718(15) Uani 1 1 d .
H66 H 0.3219 0.3941 0.1212 0.086 Uiso 1 1 calc R
C75 C 0.02075(16) 0.2558(4) 0.13259(16) 0.0609(13) Uani 1 1 d .
H75 H 0.0001 0.2246 0.1490 0.073 Uiso 1 1 calc R
C70 C 0.00320(14) 0.5231(4) 0.16755(14) 0.0556(12) Uani 1 1 d .
C53 C 0.11272(16) 0.3304(4) -0.07876(14) 0.0598(13) Uani 1 1 d .
C49 C 0.1345(2) 0.4152(5) -0.09213(18) 0.0858(18) Uani 1 1 d .
H49 H 0.1390 0.4696 -0.0736 0.103 Uiso 1 1 calc R
C62 C 0.29635(16) 0.5328(5) 0.10811(18) 0.0759(15) Uani 1 1 d .
H62 H 0.3219 0.5671 0.1040 0.091 Uiso 1 1 calc R
C52 C 0.10549(17) 0.2515(4) -0.10679(15) 0.0666(14) Uani 1 1 d .
H52 H 0.0905 0.1946 -0.0978 0.080 Uiso 1 1 calc R
C63 C 0.25864(15) 0.5825(4) 0.10422(16) 0.0648(13) Uani 1 1 d .
H63 H 0.2580 0.6511 0.0971 0.078 Uiso 1 1 calc R
C48 C 0.1495(2) 0.4181(6) -0.1332(2) 0.096(2) Uani 1 1 d .
H48 H 0.1644 0.4747 -0.1425 0.116 Uiso 1 1 calc R
C57 C 0.28220(17) 0.0100(5) 0.00584(16) 0.0857(18) Uani 1 1 d .
H57A H 0.2682 -0.0367 -0.0134 0.129 Uiso 1 1 calc R
H57B H 0.2968 -0.0272 0.0281 0.129 Uiso 1 1 calc R
H57C H 0.3024 0.0499 -0.0097 0.129 Uiso 1 1 calc R
C71 C -0.03050(17) 0.5858(5) 0.1909(2) 0.096(2) Uani 1 1 d .
H71A H -0.0534 0.6024 0.1713 0.144 Uiso 1 1 calc R
H71B H -0.0178 0.6473 0.2016 0.144 Uiso 1 1 calc R
H71C H -0.0414 0.5471 0.2143 0.144 Uiso 1 1 calc R
C50 C 0.1426(2) 0.3392(6) -0.16005(19) 0.090(2) Uani 1 1 d .
H50 H 0.1535 0.3414 -0.1876 0.109 Uiso 1 1 calc R
C51 C 0.11993(19) 0.2562(5) -0.14733(16) 0.0750(16) Uani 1 1 d .
H51 H 0.1145 0.2033 -0.1664 0.090 Uiso 1 1 calc R
O4 O 0.09724(8) 0.3580(2) 0.10720(8) 0.0436(7) Uani 1 1 d .
O3 O 0.15466(9) 0.2585(2) 0.07769(8) 0.0447(7) Uani 1 1 d .
N16 N 0.04573(13) 0.3239(3) 0.01622(11) 0.0520(9) Uani 1 1 d .
C76 C 0.11069(13) 0.5696(3) 0.12271(12) 0.0453(10) Uani 1 1 d .
H76 H 0.1095 0.6397 0.1189 0.054 Uiso 1 1 calc R
C80 C 0.16726(14) 0.2853(3) 0.21999(13) 0.0464(11) Uani 1 1 d .
C79 C 0.00465(17) 0.3409(3) 0.02690(15) 0.0599(13) Uani 1 1 d .
H79 H -0.0033 0.3274 0.0549 0.072 Uiso 1 1 calc R
C81 C 0.13119(15) 0.4370(4) 0.21690(14) 0.0559(12) Uani 1 1 d .
H81 H 0.1202 0.4906 0.2007 0.067 Uiso 1 1 calc R
C77 C 0.05703(18) 0.3435(4) -0.02374(14) 0.0620(13) Uani 1 1 d .
C83 C 0.1423(2) 0.3603(4) 0.28410(15) 0.0795(17) Uani 1 1 d .
H83 H 0.1393 0.3599 0.3137 0.095 Uiso 1 1 calc R
C82 C 0.12601(17) 0.4392(4) 0.26023(15) 0.0732(16) Uani 1 1 d .
H82 H 0.1118 0.4927 0.2732 0.088 Uiso 1 1 calc R
C84 C 0.16296(18) 0.2825(4) 0.26448(14) 0.0674(14) Uani 1 1 d .
H84 H 0.1740 0.2285 0.2804 0.081 Uiso 1 1 calc R
N13 N 0.15134(10) 0.3617(3) 0.19615(10) 0.0429(8) Uani 1 1 d .
N14 N 0.22006(11) 0.4307(3) 0.12022(10) 0.0458(9) Uani 1 1 d .
N15 N 0.12451(14) 0.2810(3) -0.00345(11) 0.0561(10) Uani 1 1 d .
N17 N 0.14664(11) 0.5234(3) 0.11792(10) 0.0421(8) Uani 1 1 d .
N19 N 0.18952(11) 0.2145(3) 0.15487(10) 0.0449(8) Uani 1 1 d .
C85 C 0.21117(14) 0.1483(3) 0.13385(12) 0.0467(11) Uani 1 1 d .
H85 H 0.2259 0.0986 0.1493 0.056 Uiso 1 1 calc R
N21 N 0.18884(13) 0.2093(3) 0.19912(10) 0.0549(10) Uani 1 1 d .
N22 N 0.07698(14) 0.1008(3) 0.04304(14) 0.0667(11) Uani 1 1 d .
N23 N 0.04084(13) 0.2017(3) 0.10498(12) 0.0559(10) Uani 1 1 d .
N24 N 0.02993(15) 0.1004(3) 0.09932(15) 0.0780(13) Uani 1 1 d .
C86 C 0.0483(2) 0.0513(4) 0.06482(19) 0.0733(15) Uani 1 1 d .
C88 C 0.21134(15) 0.1316(3) 0.22263(13) 0.0483(11) Uani 1 1 d .
C89 C 0.25162(17) 0.1525(4) 0.23887(16) 0.0689(14) Uani 1 1 d .
H89 H 0.2644 0.2152 0.2343 0.083 Uiso 1 1 calc R
C87 C 0.19203(16) 0.0393(4) 0.22980(15) 0.0642(13) Uani 1 1 d .
H87 H 0.1649 0.0262 0.2188 0.077 Uiso 1 1 calc R
C92 C 0.2135(2) -0.0329(5) 0.25338(19) 0.0871(18) Uani 1 1 d .
H92 H 0.2007 -0.0954 0.2585 0.105 Uiso 1 1 calc R
C91 C 0.27247(19) 0.0776(5) 0.26214(17) 0.0847(18) Uani 1 1 d .
H91 H 0.2998 0.0899 0.2730 0.102 Uiso 1 1 calc R
C90 C 0.2537(2) -0.0136(5) 0.26941(17) 0.0858(18) Uani 1 1 d .
H90 H 0.2681 -0.0631 0.2853 0.103 Uiso 1 1 calc R
N25 N 0.09881(14) 0.3241(3) -0.03518(11) 0.0696(12) Uani 1 1 d .
C93 C -0.02569(18) 0.3767(4) -0.00120(17) 0.0725(15) Uani 1 1 d .
H93 H -0.0538 0.3860 0.0071 0.087 Uiso 1 1 calc R
C94 C 0.0279(2) 0.3817(4) -0.05409(16) 0.0790(17) Uani 1 1 d .
H94 H 0.0364 0.3954 -0.0819 0.095 Uiso 1 1 calc R
C95 C -0.0129(2) 0.3986(5) -0.04231(18) 0.0892(19) Uani 1 1 d .
H95 H -0.0325 0.4250 -0.0621 0.107 Uiso 1 1 calc R
C98 C 0.0821(3) -0.0419(5) -0.0040(2) 0.106(2) Uani 1 1 d .
H98 H 0.0943 -0.0722 -0.0277 0.127 Uiso 1 1 calc R
C99 C 0.0933(2) 0.0524(4) 0.00838(19) 0.0855(18) Uani 1 1 d .
H99 H 0.1134 0.0867 -0.0077 0.103 Uiso 1 1 calc R
C97 C 0.0347(2) -0.0478(4) 0.0543(2) 0.108(2) Uani 1 1 d .
H97 H 0.0146 -0.0813 0.0707 0.129 Uiso 1 1 calc R
C96 C 0.0518(3) -0.0922(5) 0.0196(3) 0.120(3) Uani 1 1 d .
H96 H 0.0431 -0.1571 0.0115 0.144 Uiso 1 1 calc R
C105 C 0.16971(16) 0.7076(4) 0.05375(17) 0.0652(13) Uani 1 1 d .
H105 H 0.1658 0.6549 0.0342 0.078 Uiso 1 1 calc R
C100 C 0.17913(14) 0.6853(3) 0.09569(15) 0.0512(11) Uani 1 1 d .
C103 C 0.18364(19) 0.7613(4) 0.12542(18) 0.0781(16) Uani 1 1 d .
H103 H 0.1892 0.7463 0.1541 0.094 Uiso 1 1 calc R
C104 C 0.1660(2) 0.8057(5) 0.0402(2) 0.0856(17) Uani 1 1 d .
H104 H 0.1604 0.8201 0.0114 0.103 Uiso 1 1 calc R
C101 C 0.1706(2) 0.8818(5) 0.0691(3) 0.098(2) Uani 1 1 d .
H101 H 0.1675 0.9488 0.0601 0.117 Uiso 1 1 calc R
C102 C 0.1798(2) 0.8614(4) 0.1117(2) 0.102(2) Uani 1 1 d .
H102 H 0.1833 0.9144 0.1311 0.122 Uiso 1 1 calc R
C106 C 0.0018(2) 0.0493(4) 0.12821(19) 0.0845(18) Uani 1 1 d .
C107 C -0.0402(2) 0.0644(5) 0.1260(2) 0.103(2) Uani 1 1 d .
H107 H -0.0517 0.1074 0.1052 0.124 Uiso 1 1 calc R
C109 C 0.0192(3) -0.0181(5) 0.1569(2) 0.123(3) Uani 1 1 d .
H109 H 0.0484 -0.0306 0.1576 0.148 Uiso 1 1 calc R
C108 C -0.0667(3) 0.0161(8) 0.1548(3) 0.157(4) Uani 1 1 d .
H108 H -0.0958 0.0288 0.1544 0.188 Uiso 1 1 calc R
C110 C -0.0076(5) -0.0672(8) 0.1849(4) 0.180(6) Uani 1 1 d .
H110 H 0.0037 -0.1127 0.2049 0.217 Uiso 1 1 calc R
C111 C -0.0492(5) -0.0501(10) 0.1836(4) 0.192(7) Uani 1 1 d .
H111 H -0.0668 -0.0839 0.2027 0.230 Uiso 1 1 calc R
Cl1 Cl 0.10867(6) 0.77457(12) 0.22246(5) 0.0838(5) Uani 1 1 d .
O6 O 0.0998(2) 0.8116(6) 0.18222(19) 0.205(4) Uani 1 1 d .
O5 O 0.1307(3) 0.6937(6) 0.2172(2) 0.272(5) Uani 1 1 d .
O7 O 0.1260(3) 0.8421(7) 0.2453(3) 0.281(6) Uani 1 1 d .
O8 O 0.0715(2) 0.7511(6) 0.2429(2) 0.198(3) Uani 1 1 d .
Cl2 Cl 0.12409(7) 0.70879(14) 0.91629(6) 0.1008(5) Uani 1 1 d .
O9 O 0.1264(2) 0.8101(5) 0.9252(2) 0.179(3) Uani 1 1 d .
O10 O 0.1294(2) 0.6520(5) 0.95451(18) 0.175(3) Uani 1 1 d .
O12 O 0.0919(3) 0.6713(6) 0.8928(3) 0.224(4) Uani 1 1 d .
O11 O 0.1599(3) 0.6861(8) 0.8935(3) 0.265(5) Uani 1 1 d .
C114 C 0.9954(10) 0.1882(14) 0.2311(7) 0.339(11) Uiso 1 1 d .
C113 C 0.9285(5) 0.1460(12) 0.2655(5) 0.258(7) Uiso 1 1 d .
N26 N 0.9541(8) 0.2271(17) 0.2452(8) 0.437(12) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O4 Zn1 O3 71.97(10) .
O4 Zn1 N13 100.97(11) .
O3 Zn1 N13 140.06(12) .
O4 Zn1 N14 143.14(12) .
O3 Zn1 N14 104.14(12) .
N13 Zn1 N14 103.55(13) .
O4 Zn1 N17 77.45(11) .
O3 Zn1 N17 119.48(11) .
N13 Zn1 N17 95.85(12) .
N14 Zn1 N17 73.06(13) .
O4 Zn1 N19 120.25(12) .
O3 Zn1 N19 76.81(11) .
N13 Zn1 N19 73.51(12) .
N14 Zn1 N19 93.07(13) .
N17 Zn1 N19 160.36(12) .
O4 Zn2 O3 71.95(10) .
O4 Zn2 N16 103.91(12) .
O3 Zn2 N16 142.44(13) .
O4 Zn2 N22 145.47(15) .
O3 Zn2 N22 105.82(13) .
N16 Zn2 N22 97.68(15) .
O4 Zn2 N23 78.43(12) .
O3 Zn2 N23 120.13(12) .
N16 Zn2 N23 94.32(14) .
N22 Zn2 N23 73.30(16) .
O4 Zn2 N15 119.52(13) .
O3 Zn2 N15 76.79(12) .
N16 Zn2 N15 73.37(15) .
N22 Zn2 N15 92.24(16) .
N23 Zn2 N15 159.85(14) .
N17 N18 C64 116.3(4) .
N17 N18 C100 121.6(3) .
C64 N18 C100 122.0(4) .
O3 C60 C59 121.9(3) .
O3 C60 C54 120.3(4) .
C59 C60 C54 117.8(4) .
C69 C68 C74 120.3(4) .
C69 C68 C76 117.6(4) .
C74 C68 C76 122.1(4) .
C72 C73 C74 119.0(4) .
C72 C73 C75 118.3(4) .
C74 C73 C75 122.6(4) .
C58 C59 C60 120.1(4) .
C58 C59 C85 117.9(4) .
C60 C59 C85 121.9(4) .
O4 C74 C68 121.1(4) .
O4 C74 C73 120.5(4) .
C68 C74 C73 118.4(4) .
N14 C64 N18 117.3(4) .
N14 C64 C63 122.6(4) .
N18 C64 C63 120.2(4) .
N15 C61 C54 123.0(4) .
C58 C56 C55 116.5(4) .
C58 C56 C57 122.1(4) .
C55 C56 C57 121.4(4) .
C54 C55 C56 123.7(4) .
C70 C72 C73 122.3(4) .
N14 C65 C66 124.0(5) .
C55 C54 C60 119.1(4) .
C55 C54 C61 118.3(4) .
C60 C54 C61 122.6(4) .
C70 C69 C68 121.1(4) .
C56 C58 C59 122.7(4) .
C65 C66 C62 118.2(5) .
N23 C75 C73 123.0(4) .
C72 C70 C69 118.8(4) .
C72 C70 C71 122.0(5) .
C69 C70 C71 119.2(5) .
C49 C53 C52 119.8(5) .
C49 C53 N25 119.6(5) .
C52 C53 N25 120.6(5) .
C53 C49 C48 119.0(6) .
C63 C62 C66 119.2(5) .
C51 C52 C53 120.4(5) .
C62 C63 C64 119.4(5) .
C50 C48 C49 120.4(6) .
C48 C50 C51 120.8(6) .
C52 C51 C50 119.5(5) .
C74 O4 Zn2 128.0(2) .
C74 O4 Zn1 122.5(2) .
Zn2 O4 Zn1 109.13(12) .
C60 O3 Zn1 127.1(2) .
C60 O3 Zn2 126.0(2) .
Zn1 O3 Zn2 106.82(12) .
C77 N16 C79 118.0(4) .
C77 N16 Zn2 119.2(3) .
C79 N16 Zn2 122.6(3) .
N17 C76 C68 121.9(4) .
N13 C80 N21 117.6(3) .
N13 C80 C84 121.9(4) .
N21 C80 C84 120.4(4) .
N16 C79 C93 123.7(5) .
N13 C81 C82 123.8(4) .
N16 C77 C94 121.6(5) .
N16 C77 N25 118.3(4) .
C94 C77 N25 120.1(5) .
C84 C83 C82 120.1(5) .
C83 C82 C81 118.1(5) .
C83 C84 C80 118.7(5) .
C80 N13 C81 117.3(3) .
C80 N13 Zn1 118.8(3) .
C81 N13 Zn1 123.9(3) .
C64 N14 C65 116.5(4) .
C64 N14 Zn1 118.8(3) .
C65 N14 Zn1 124.6(3) .
C61 N15 N25 118.9(4) .
C61 N15 Zn2 127.0(3) .
N25 N15 Zn2 113.4(3) .
C76 N17 N18 118.7(4) .
C76 N17 Zn1 126.7(3) .
N18 N17 Zn1 114.3(3) .
C85 N19 N21 119.4(3) .
C85 N19 Zn1 126.9(3) .
N21 N19 Zn1 113.0(2) .
N19 C85 C59 123.5(4) .
N19 N21 C80 116.8(3) .
N19 N21 C88 122.0(3) .
C80 N21 C88 121.1(3) .
C86 N22 C99 116.7(5) .
C86 N22 Zn2 119.3(4) .
C99 N22 Zn2 123.6(4) .
C75 N23 N24 119.6(4) .
C75 N23 Zn2 127.2(3) .
N24 N23 Zn2 113.0(3) .
N23 N24 C86 116.1(4) .
N23 N24 C106 121.5(5) .
C86 N24 C106 122.3(5) .
N22 C86 N24 117.9(5) .
N22 C86 C97 123.3(6) .
N24 C86 C97 118.8(6) .
C87 C88 C89 121.2(4) .
C87 C88 N21 119.8(4) .
C89 C88 N21 119.0(4) .
C88 C89 C91 118.2(5) .
C88 C87 C92 119.0(5) .
C90 C92 C87 120.5(6) .
C90 C91 C89 121.0(6) .
C91 C90 C92 120.1(5) .
N15 N25 C77 115.6(4) .
N15 N25 C53 121.1(4) .
C77 N25 C53 122.4(4) .
C95 C93 C79 117.2(5) .
C95 C94 C77 119.0(5) .
C94 C95 C93 120.5(5) .
C99 C98 C96 117.9(7) .
C98 C99 N22 124.0(7) .
C96 C97 C86 117.6(7) .
C97 C96 C98 120.4(6) .
C100 C105 C104 121.1(5) .
C105 C100 C103 120.6(5) .
C105 C100 N18 119.3(4) .
C103 C100 N18 120.0(4) .
C100 C103 C102 118.4(6) .
C101 C104 C105 119.1(6) .
C104 C101 C102 121.0(6) .
C101 C102 C103 119.8(6) .
C107 C106 C109 120.9(7) .
C107 C106 N24 120.9(6) .
C109 C106 N24 118.1(7) .
C106 C107 C108 120.0(8) .
C106 C109 C110 118.4(9) .
C111 C108 C107 118.8(10) .
C111 C110 C109 120.8(11) .
C110 C111 C108 120.9(11) .
O7 Cl1 O5 115.6(8) .
O7 Cl1 O6 110.3(6) .
O5 Cl1 O6 106.3(5) .
O7 Cl1 O8 104.9(5) .
O5 Cl1 O8 109.6(6) .
O6 Cl1 O8 110.2(5) .
O12 Cl2 O11 104.8(6) .
O12 Cl2 O9 120.7(5) .
O11 Cl2 O9 106.0(5) .
O12 Cl2 O10 110.1(5) .
O11 Cl2 O10 103.7(6) .
O9 Cl2 O10 109.9(4) .
C114 C114 C113 76(3) 2_755
N26 C113 C114 34.1(11) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 2.058(3) .
Zn1 O3 2.065(2) .
Zn1 N13 2.127(3) .
Zn1 N14 2.143(3) .
Zn1 N17 2.236(3) .
Zn1 N19 2.260(3) .
Zn2 O4 2.035(3) .
Zn2 O3 2.088(3) .
Zn2 N16 2.122(3) .
Zn2 N22 2.133(4) .
Zn2 N23 2.251(4) .
Zn2 N15 2.259(4) .
N18 N17 1.382(4) .
N18 C64 1.381(5) .
N18 C100 1.445(5) .
C60 O3 1.316(5) .
C60 C59 1.405(5) .
C60 C54 1.418(5) .
C68 C69 1.397(5) .
C68 C74 1.400(6) .
C68 C76 1.454(6) .
C73 C72 1.400(6) .
C73 C74 1.417(6) .
C73 C75 1.456(6) .
C59 C58 1.390(5) .
C59 C85 1.445(5) .
C74 O4 1.324(4) .
C64 N14 1.339(5) .
C64 C63 1.390(6) .
C61 N15 1.297(6) .
C61 C54 1.444(6) .
C56 C58 1.380(6) .
C56 C55 1.378(6) .
C56 C57 1.508(6) .
C55 C54 1.383(6) .
C72 C70 1.365(7) .
C65 N14 1.359(5) .
C65 C66 1.358(7) .
C69 C70 1.384(6) .
C66 C62 1.391(7) .
C75 N23 1.291(6) .
C70 C71 1.535(6) .
C53 C49 1.377(7) .
C53 C52 1.373(6) .
C53 N25 1.437(6) .
C49 C48 1.371(8) .
C62 C63 1.356(7) .
C52 C51 1.352(7) .
C48 C50 1.350(9) .
C50 C51 1.367(8) .
N16 C77 1.327(6) .
N16 C79 1.356(6) .
C76 N17 1.293(5) .
C80 N13 1.342(5) .
C80 N21 1.378(5) .
C80 C84 1.397(6) .
C79 C93 1.368(6) .
C81 N13 1.347(5) .
C81 C82 1.364(6) .
C77 C94 1.398(6) .
C77 N25 1.389(6) .
C83 C84 1.362(7) .
C83 C82 1.373(7) .
N15 N25 1.388(5) .
N19 C85 1.291(5) .
N19 N21 1.383(4) .
N21 C88 1.437(5) .
N22 C86 1.309(7) .
N22 C99 1.362(6) .
N23 N24 1.388(5) .
N24 C86 1.389(7) .
N24 C106 1.439(7) .
C86 C97 1.410(7) .
C88 C87 1.378(6) .
C88 C89 1.382(7) .
C89 C91 1.382(7) .
C87 C92 1.372(7) .
C92 C90 1.373(8) .
C91 C90 1.359(8) .
C93 C95 1.380(7) .
C94 C95 1.359(8) .
C98 C99 1.345(8) .
C98 C96 1.382(10) .
C97 C96 1.350(9) .
C105 C100 1.368(6) .
C105 C104 1.364(7) .
C100 C103 1.370(6) .
C103 C102 1.390(8) .
C104 C101 1.355(8) .
C101 C102 1.381(9) .
C106 C107 1.333(8) .
C106 C109 1.368(8) .
C107 C108 1.389(9) .
C109 C110 1.383(12) .
C108 C111 1.360(14) .
C110 C111 1.326(16) .
Cl1 O7 1.257(6) .
Cl1 O5 1.281(6) .
Cl1 O6 1.371(5) .
Cl1 O8 1.374(6) .
Cl2 O12 1.334(6) .
Cl2 O11 1.374(8) .
Cl2 O9 1.363(6) .
Cl2 O10 1.415(6) .
C114 C114 1.21(4) 2_755
C114 C113 2.44(3) .
C113 N26 1.48(2) .
