#------------------------------------------------------------------------------
#$Date: 2019-11-05 20:16:43 +0200 (Tue, 05 Nov 2019) $
#$Revision: 223359 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/17/7701787.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_7701787
loop_
_publ_author_name
'Mikata, Yuji'
'Kaneda, Minori'
'Konno, Hideo'
'Matsumoto, Arimasa'
'Sato, Shin-Ichiro'
'Kawamura, Masaya'
'Iwatsuki, Satoshi'
_publ_section_title
;
 Methoxy-substituted tetrakisquinoline analogs of EGTA and BAPTA for
 fluorescence detection of Cd²⁺ .
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3840
_journal_page_last               3852
_journal_paper_doi               10.1039/c8dt04735a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C99 H99 Cl10 N13 O28 Zn4'
_chemical_formula_sum            'C99 H99 Cl10 N13 O28 Zn4'
_chemical_formula_weight         2534.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2018-11-22 deposited with the CCDC.
2019-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 112.100(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   23.6390(13)
_cell_length_b                   15.9622(9)
_cell_length_c                   30.6105(18)
_cell_measurement_reflns_used    20955
_cell_measurement_temperature    153
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3.03
_cell_volume                     10701.7(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      153
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            105545
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         3.027
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.218
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             5192.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.51
_refine_diff_density_min         -1.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1408
_refine_ls_number_reflns         24506
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0726P)²+27.3125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1818
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18088
_reflns_number_total             24506
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c8dt04735a2.cif
_cod_data_source_block           EGTQ-Zn(ClO4)2-1eq-160901
_cod_original_cell_volume        10701.6(11)
_cod_database_code               7701787
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.46521(2) 0.64636(3) 0.11268(2) 0.03079(12) Uani 1 1 d . . .
Zn2 Zn 0.40426(2) 0.28856(3) -0.03569(2) 0.02943(11) Uani 1 1 d . . .
Zn3 Zn 0.08386(2) 0.20714(3) 0.06515(2) 0.03153(12) Uani 1 1 d . . .
Zn4 Zn -0.00679(2) -0.01960(3) -0.14721(2) 0.03258(12) Uani 1 1 d . . .
Cl1 Cl 0.92501(8) 0.65376(9) 0.31064(6) 0.0651(4) Uani 1 1 d . . .
Cl2 Cl 0.90883(8) 0.44877(11) 0.13793(8) 0.0811(5) Uani 1 1 d . . .
Cl3 Cl 0.33131(6) -0.05468(8) -0.01526(5) 0.0511(3) Uani 1 1 d . . .
Cl4 Cl -0.13663(6) 0.43527(8) -0.09659(6) 0.0571(4) Uani 1 1 d . . .
Cl5 Cl 0.68638(7) 0.54828(10) 0.21974(5) 0.0633(4) Uani 1 1 d . . .
Cl6 Cl 0.74516(7) 0.49992(10) 0.15641(6) 0.0649(4) Uani 1 1 d . . .
Cl7 Cl 0.64553(8) 0.40186(10) 0.16233(6) 0.0695(4) Uani 1 1 d . . .
Cl8 Cl 0.19259(9) -0.16598(13) 0.12417(8) 0.0956(7) Uani 1 1 d . . .
Cl9 Cl 0.24256(14) -0.0475(2) 0.07804(10) 0.1430(12) Uani 1 1 d . . .
Cl10 Cl 0.24927(14) -0.01776(17) 0.17134(8) 0.1272(10) Uani 1 1 d . . .
O1 O 0.40965(13) 0.55884(18) 0.04321(10) 0.0328(6) Uani 1 1 d . . .
O2 O 0.47781(13) 0.36002(17) 0.03571(10) 0.0319(6) Uani 1 1 d . . .
O3 O 0.54084(12) 0.58846(18) 0.11693(10) 0.0301(6) Uani 1 1 d . . .
O4 O 0.60005(12) 0.61454(18) 0.07613(10) 0.0304(6) Uani 1 1 d . . .
O5 O 0.00001(13) 0.15608(18) -0.00783(10) 0.0338(6) Uani 1 1 d . . .
O6 O 0.06408(13) 0.02113(19) -0.07186(10) 0.0348(7) Uani 1 1 d . . .
O7 O 0.11130(13) 0.09124(19) 0.08499(10) 0.0331(6) Uani 1 1 d . . .
O8 O 0.03023(13) 0.12756(19) 0.10051(10) 0.0334(6) Uani 1 1 d . . .
O9 O 0.07535(13) 0.00480(18) 0.12621(10) 0.0313(6) Uani 1 1 d . . .
O10 O 0.9087(2) 0.7382(3) 0.3126(2) 0.0830(14) Uani 1 1 d . . .
O11 O 0.9555(4) 0.6413(4) 0.2800(2) 0.124(2) Uani 1 1 d . . .
O12 O 0.9489(4) 0.6166(4) 0.35286(19) 0.149(3) Uani 1 1 d . . .
O13 O 0.8686(4) 0.6067(4) 0.2853(3) 0.150(3) Uani 1 1 d . . .
O14 O 0.8709(3) 0.5071(4) 0.1482(2) 0.108(2) Uani 1 1 d . . .
O15 O 0.9674(3) 0.4598(5) 0.1691(5) 0.219(6) Uani 1 1 d . . .
O16 O 0.9039(4) 0.4579(5) 0.0911(3) 0.188(5) Uani 1 1 d . . .
O17 O 0.8939(5) 0.3661(4) 0.1430(2) 0.162(4) Uani 1 1 d . . .
O18 O 0.3067(2) 0.0073(3) -0.05089(16) 0.0738(13) Uani 1 1 d . . .
O19 O 0.3908(2) -0.0762(4) -0.0118(2) 0.0975(18) Uani 1 1 d . . .
O20 O 0.3366(2) -0.0199(3) 0.02994(16) 0.0777(13) Uani 1 1 d . . .
O21 O 0.2925(3) -0.1237(3) -0.0244(2) 0.108(2) Uani 1 1 d . . .
O22 O -0.16265(19) 0.5135(3) -0.09571(17) 0.0690(12) Uani 1 1 d . . .
O23 O -0.07279(17) 0.4390(3) -0.08266(17) 0.0742(13) Uani 1 1 d . . .
O24 O -0.1596(3) 0.4151(4) -0.1481(2) 0.112(2) Uani 1 1 d . . .
O25 O -0.1579(3) 0.3695(4) -0.0796(3) 0.155(3) Uani 1 1 d . . .
O26 O 0.51616(13) 0.69003(18) 0.06337(10) 0.0315(6) Uani 1 1 d . . .
O27 O 1.0905(3) 0.6054(6) 0.3128(4) 0.149(3) Uani 1 1 d . . .
H27 H 1.125051 0.601932 0.334586 0.179 Uiso 1 1 calc R U .
O28 O 0.8119(5) 0.2745(10) 0.0377(7) 0.124(8) Uani 0.4 1 d . . P
O29 O 0.7825(7) 0.3056(12) 0.0702(7) 0.097(6) Uani 0.3 1 d . . P
O30 O 0.8461(9) 0.2550(11) 0.0600(8) 0.098(7) Uani 0.3 1 d . . P
N1 N 0.37903(17) 0.7047(2) 0.07887(13) 0.0352(8) Uani 1 1 d . . .
N2 N 0.45279(17) 0.1899(2) 0.00756(13) 0.0342(8) Uani 1 1 d . . .
N3 N 0.41801(16) 0.5779(2) 0.14554(12) 0.0329(8) Uani 1 1 d . . .
N4 N 0.48559(17) 0.7650(2) 0.14328(13) 0.0363(8) Uani 1 1 d . . .
N5 N 0.37170(17) 0.1904(2) -0.08402(13) 0.0347(8) Uani 1 1 d . . .
N6 N 0.35359(16) 0.2869(2) 0.00569(12) 0.0329(8) Uani 1 1 d . . .
N7 N 0.01859(16) 0.3025(2) 0.04868(12) 0.0325(8) Uani 1 1 d . . .
N8 N 0.07787(16) -0.0645(2) -0.14697(13) 0.0351(8) Uani 1 1 d . . .
N9 N 0.12306(17) 0.2826(2) 0.12605(12) 0.0356(8) Uani 1 1 d . . .
N10 N 0.10994(15) 0.2635(2) 0.01487(12) 0.0311(7) Uani 1 1 d . . .
N11 N 0.01840(17) 0.0872(2) -0.17441(12) 0.0352(8) Uani 1 1 d . . .
N12 N -0.03650(17) -0.1165(2) -0.19847(12) 0.0365(8) Uani 1 1 d . . .
N13 N 0.2207(3) -0.1067(5) -0.1681(2) 0.097(2) Uani 1 1 d . . .
C1 C 0.3408(2) 0.6698(3) 0.03170(17) 0.0424(11) Uani 1 1 d . . .
H1A H 0.319435 0.716190 0.010426 0.051 Uiso 1 1 calc R U .
H1B H 0.309516 0.631994 0.035089 0.051 Uiso 1 1 calc R U .
C2 C 0.3785(2) 0.6225(3) 0.01030(15) 0.0370(10) Uani 1 1 d . . .
H2A H 0.352102 0.597261 -0.020083 0.044 Uiso 1 1 calc R U .
H2B H 0.408140 0.660363 0.004535 0.044 Uiso 1 1 calc R U .
C3 C 0.4401(2) 0.5005(3) 0.02410(16) 0.0356(9) Uani 1 1 d . . .
H3A H 0.474977 0.527861 0.019434 0.043 Uiso 1 1 calc R U .
H3B H 0.411614 0.479281 -0.006725 0.043 Uiso 1 1 calc R U .
C4 C 0.4622(2) 0.4295(3) 0.05890(15) 0.0366(10) Uani 1 1 d . . .
H4A H 0.498445 0.447397 0.086369 0.044 Uiso 1 1 calc R U .
H4B H 0.429828 0.412770 0.070285 0.044 Uiso 1 1 calc R U .
C5 C 0.5066(2) 0.2948(3) 0.06840(16) 0.0375(10) Uani 1 1 d . . .
H5A H 0.481807 0.280833 0.087227 0.045 Uiso 1 1 calc R U .
H5B H 0.547431 0.313361 0.090220 0.045 Uiso 1 1 calc R U .
C6 C 0.5127(2) 0.2187(3) 0.04108(16) 0.0390(10) Uani 1 1 d . . .
H6A H 0.539203 0.232601 0.023584 0.047 Uiso 1 1 calc R U .
H6B H 0.532506 0.172877 0.063401 0.047 Uiso 1 1 calc R U .
C7 C 0.3927(2) 0.7944(3) 0.07612(18) 0.0438(11) Uani 1 1 d . . .
H7A H 0.356272 0.828071 0.073082 0.053 Uiso 1 1 calc R U .
H7B H 0.402163 0.804178 0.047648 0.053 Uiso 1 1 calc R U .
C8 C 0.4458(2) 0.8227(3) 0.11893(18) 0.0434(11) Uani 1 1 d . . .
C9 C 0.4515(3) 0.9078(3) 0.1320(2) 0.0602(15) Uani 1 1 d . . .
H9 H 0.421881 0.947547 0.114160 0.072 Uiso 1 1 calc R U .
C10 C 0.5006(3) 0.9321(4) 0.1710(2) 0.0655(17) Uani 1 1 d . . .
H10 H 0.505161 0.989253 0.180352 0.079 Uiso 1 1 calc R U .
C11 C 0.5958(3) 0.8942(4) 0.2377(2) 0.0580(15) Uani 1 1 d . . .
H11 H 0.601844 0.950496 0.248451 0.070 Uiso 1 1 calc R U .
C12 C 0.6366(3) 0.8342(4) 0.2610(2) 0.0546(14) Uani 1 1 d . . .
H12 H 0.670984 0.848848 0.288347 0.066 Uiso 1 1 calc R U .
C13 C 0.6289(2) 0.7514(4) 0.24557(18) 0.0496(12) Uani 1 1 d . . .
H13 H 0.658320 0.710414 0.262096 0.060 Uiso 1 1 calc R U .
C14 C 0.5793(2) 0.7287(3) 0.20673(17) 0.0428(11) Uani 1 1 d . . .
H14 H 0.574282 0.671958 0.196560 0.051 Uiso 1 1 calc R U .
C15 C 0.5355(2) 0.7890(3) 0.18175(16) 0.0380(10) Uani 1 1 d . . .
C16 C 0.5442(3) 0.8728(3) 0.19726(19) 0.0486(12) Uani 1 1 d . . .
C17 C 0.3489(2) 0.6924(3) 0.11275(18) 0.0440(11) Uani 1 1 d . . .
H17A H 0.304422 0.701476 0.096764 0.053 Uiso 1 1 calc R U .
H17B H 0.364863 0.733595 0.138699 0.053 Uiso 1 1 calc R U .
C18 C 0.3608(2) 0.6046(3) 0.13256(16) 0.0371(10) Uani 1 1 d . . .
C19 C 0.3144(2) 0.5549(4) 0.13702(17) 0.0460(12) Uani 1 1 d . . .
H19 H 0.273932 0.575777 0.127727 0.055 Uiso 1 1 calc R U .
C20 C 0.3284(2) 0.4766(4) 0.15482(19) 0.0527(13) Uani 1 1 d . . .
H20 H 0.297168 0.441709 0.157329 0.063 Uiso 1 1 calc R U .
C21 C 0.4061(3) 0.3635(4) 0.18693(19) 0.0581(15) Uani 1 1 d . . .
H21 H 0.376439 0.326165 0.189907 0.070 Uiso 1 1 calc R U .
C22 C 0.4648(3) 0.3371(4) 0.19930(19) 0.0574(14) Uani 1 1 d . . .
H22 H 0.475726 0.281617 0.210505 0.069 Uiso 1 1 calc R U .
C23 C 0.5092(3) 0.3914(3) 0.19557(16) 0.0463(12) Uani 1 1 d . . .
H23 H 0.550190 0.372804 0.204640 0.056 Uiso 1 1 calc R U .
C24 C 0.4939(2) 0.4718(3) 0.17886(15) 0.0374(10) Uani 1 1 d . . .
H24 H 0.524561 0.508395 0.176946 0.045 Uiso 1 1 calc R U .
C25 C 0.4334(2) 0.4998(3) 0.16464(15) 0.0346(9) Uani 1 1 d . . .
C26 C 0.3882(2) 0.4464(3) 0.16956(16) 0.0432(11) Uani 1 1 d . . .
C27 C 0.4129(2) 0.1601(3) 0.03160(17) 0.0399(10) Uani 1 1 d . . .
H27A H 0.438747 0.138581 0.063143 0.048 Uiso 1 1 calc R U .
H27B H 0.387879 0.112945 0.013377 0.048 Uiso 1 1 calc R U .
C28 C 0.3711(2) 0.2265(3) 0.03734(15) 0.0368(10) Uani 1 1 d . . .
C29 C 0.3494(2) 0.2210(4) 0.07418(17) 0.0470(12) Uani 1 1 d . . .
H29 H 0.363313 0.177685 0.097030 0.056 Uiso 1 1 calc R U .
C30 C 0.3083(2) 0.2785(4) 0.07667(18) 0.0543(14) Uani 1 1 d . . .
H30 H 0.293555 0.275306 0.101503 0.065 Uiso 1 1 calc R U .
C31 C 0.2444(2) 0.4036(4) 0.0429(2) 0.0545(14) Uani 1 1 d . . .
H31 H 0.228297 0.402758 0.067013 0.065 Uiso 1 1 calc R U .
C32 C 0.2258(2) 0.4632(4) 0.0093(2) 0.0557(15) Uani 1 1 d . . .
H32 H 0.196533 0.503564 0.009803 0.067 Uiso 1 1 calc R U .
C33 C 0.2494(2) 0.4661(3) -0.0266(2) 0.0489(12) Uani 1 1 d . . .
H33 H 0.236071 0.508304 -0.050181 0.059 Uiso 1 1 calc R U .
C34 C 0.2917(2) 0.4080(3) -0.02766(17) 0.0408(10) Uani 1 1 d . . .
H34 H 0.307660 0.410174 -0.051878 0.049 Uiso 1 1 calc R U .
C35 C 0.31151(19) 0.3454(3) 0.00700(15) 0.0351(9) Uani 1 1 d . . .
C36 C 0.2875(2) 0.3426(3) 0.04288(17) 0.0442(11) Uani 1 1 d . . .
C37 C 0.4597(2) 0.1252(3) -0.02454(17) 0.0404(10) Uani 1 1 d . . .
H37A H 0.462898 0.069519 -0.009505 0.049 Uiso 1 1 calc R U .
H37B H 0.498103 0.135335 -0.029607 0.049 Uiso 1 1 calc R U .
C38 C 0.4070(2) 0.1242(3) -0.07172(17) 0.0398(10) Uani 1 1 d . . .
C39 C 0.3989(3) 0.0545(3) -0.1021(2) 0.0525(13) Uani 1 1 d . . .
H39 H 0.424734 0.006986 -0.092236 0.063 Uiso 1 1 calc R U .
C40 C 0.3534(3) 0.0567(4) -0.1456(2) 0.0584(15) Uani 1 1 d . . .
H40 H 0.347853 0.010593 -0.166497 0.070 Uiso 1 1 calc R U .
C41 C 0.2666(3) 0.1333(4) -0.20487(18) 0.0574(15) Uani 1 1 d . . .
H41 H 0.258927 0.088265 -0.226640 0.069 Uiso 1 1 calc R U .
C42 C 0.2316(3) 0.2032(4) -0.21697(19) 0.0565(15) Uani 1 1 d . . .
H42 H 0.200116 0.207112 -0.247355 0.068 Uiso 1 1 calc R U .
C43 C 0.2414(2) 0.2697(4) -0.18512(18) 0.0501(13) Uani 1 1 d . . .
H43 H 0.216526 0.318292 -0.193863 0.060 Uiso 1 1 calc R U .
C44 C 0.2873(2) 0.2645(3) -0.14109(16) 0.0415(11) Uani 1 1 d . . .
H44 H 0.293553 0.309533 -0.119489 0.050 Uiso 1 1 calc R U .
C45 C 0.3248(2) 0.1935(3) -0.12785(15) 0.0372(10) Uani 1 1 d . . .
C46 C 0.3147(2) 0.1267(3) -0.15987(17) 0.0462(12) Uani 1 1 d . . .
C47 C 0.55212(18) 0.6312(3) 0.08534(14) 0.0285(8) Uani 1 1 d . . .
C48 C -0.0424(2) 0.2696(3) 0.02019(17) 0.0392(10) Uani 1 1 d . . .
H48A H -0.071770 0.316636 0.010167 0.047 Uiso 1 1 calc R U .
H48B H -0.055920 0.231301 0.039794 0.047 Uiso 1 1 calc R U .
C49 C -0.0428(2) 0.2236(3) -0.02249(16) 0.0399(10) Uani 1 1 d . . .
H49A H -0.084191 0.201399 -0.040436 0.048 Uiso 1 1 calc R U .
H49B H -0.031534 0.262095 -0.043239 0.048 Uiso 1 1 calc R U .
C50 C 0.0089(2) 0.1210(3) -0.04774(15) 0.0373(10) Uani 1 1 d . . .
H50A H 0.030356 0.161849 -0.060398 0.045 Uiso 1 1 calc R U .
H50B H -0.031118 0.108239 -0.072822 0.045 Uiso 1 1 calc R U .
C51 C 0.0462(2) 0.0418(3) -0.03335(15) 0.0347(9) Uani 1 1 d . . .
H51A H 0.082570 0.051170 -0.004203 0.042 Uiso 1 1 calc R U .
H51B H 0.021543 -0.003885 -0.027619 0.042 Uiso 1 1 calc R U .
C52 C 0.1089(2) -0.0445(3) -0.06114(15) 0.0362(9) Uani 1 1 d . . .
H52A H 0.090669 -0.098852 -0.057894 0.043 Uiso 1 1 calc R U .
H52B H 0.143521 -0.032340 -0.031263 0.043 Uiso 1 1 calc R U .
C53 C 0.1304(2) -0.0476(3) -0.10143(16) 0.0392(10) Uani 1 1 d . . .
H53A H 0.161403 -0.092346 -0.095688 0.047 Uiso 1 1 calc R U .
H53B H 0.149717 0.006390 -0.103630 0.047 Uiso 1 1 calc R U .
C54 C 0.0202(2) 0.3366(3) 0.09389(16) 0.0407(10) Uani 1 1 d . . .
H54A H -0.005585 0.301536 0.105679 0.049 Uiso 1 1 calc R U .
H54B H 0.003181 0.394037 0.088921 0.049 Uiso 1 1 calc R U .
C55 C 0.0849(2) 0.3386(3) 0.13035(15) 0.0394(10) Uani 1 1 d . . .
C56 C 0.1014(3) 0.3972(3) 0.16732(18) 0.0515(13) Uani 1 1 d . . .
H56 H 0.072470 0.436614 0.169418 0.062 Uiso 1 1 calc R U .
C57 C 0.1589(3) 0.3968(4) 0.19975(19) 0.0599(16) Uani 1 1 d . . .
H57 H 0.170553 0.436524 0.224666 0.072 Uiso 1 1 calc R U .
C58 C 0.2627(3) 0.3312(5) 0.23048(19) 0.0672(19) Uani 1 1 d . . .
H58 H 0.277436 0.370134 0.255735 0.081 Uiso 1 1 calc R U .
C59 C 0.2997(3) 0.2701(5) 0.2266(2) 0.073(2) Uani 1 1 d . . .
H59 H 0.340041 0.266086 0.249562 0.087 Uiso 1 1 calc R U .
C60 C 0.2804(2) 0.2129(4) 0.1899(2) 0.0612(16) Uani 1 1 d . . .
H60 H 0.307338 0.170321 0.187840 0.073 Uiso 1 1 calc R U .
C61 C 0.2216(2) 0.2178(4) 0.15621(18) 0.0501(13) Uani 1 1 d . . .
H61 H 0.208552 0.179017 0.130825 0.060 Uiso 1 1 calc R U .
C62 C 0.1817(2) 0.2795(3) 0.15940(15) 0.0420(11) Uani 1 1 d . . .
C63 C 0.2016(3) 0.3380(4) 0.19702(16) 0.0530(14) Uani 1 1 d . . .
C64 C 0.0395(2) 0.3674(3) 0.02308(16) 0.0364(9) Uani 1 1 d . . .
H64A H 0.064210 0.409665 0.045982 0.044 Uiso 1 1 calc R U .
H64B H 0.003365 0.396227 0.000266 0.044 Uiso 1 1 calc R U .
C65 C 0.07672(19) 0.3318(3) -0.00283(14) 0.0323(9) Uani 1 1 d . . .
C66 C 0.0780(2) 0.3732(3) -0.04279(16) 0.0395(10) Uani 1 1 d . . .
H66 H 0.053894 0.421903 -0.054313 0.047 Uiso 1 1 calc R U .
C67 C 0.1142(2) 0.3431(3) -0.06511(16) 0.0412(11) Uani 1 1 d . . .
H67 H 0.115499 0.370839 -0.092161 0.049 Uiso 1 1 calc R U .
C68 C 0.1875(2) 0.2357(3) -0.06893(17) 0.0420(11) Uani 1 1 d . . .
H68 H 0.189863 0.261245 -0.096210 0.050 Uiso 1 1 calc R U .
C69 C 0.2208(2) 0.1660(3) -0.05089(18) 0.0437(11) Uani 1 1 d . . .
H69 H 0.245881 0.142704 -0.065790 0.052 Uiso 1 1 calc R U .
C70 C 0.2183(2) 0.1281(3) -0.01021(17) 0.0394(10) Uani 1 1 d . . .
H70 H 0.242419 0.079836 0.002456 0.047 Uiso 1 1 calc R U .
C71 C 0.18172(19) 0.1598(3) 0.01142(16) 0.0349(9) Uani 1 1 d . . .
H71 H 0.180135 0.133248 0.038720 0.042 Uiso 1 1 calc R U .
C72 C 0.14656(18) 0.2315(3) -0.00693(14) 0.0307(8) Uani 1 1 d . . .
C73 C 0.14946(19) 0.2705(3) -0.04774(15) 0.0347(9) Uani 1 1 d . . .
C74 C 0.0854(2) -0.0167(3) -0.18619(16) 0.0413(11) Uani 1 1 d . . .
H74A H 0.059243 -0.041419 -0.216800 0.050 Uiso 1 1 calc R U .
H74B H 0.128377 -0.019963 -0.183549 0.050 Uiso 1 1 calc R U .
C75 C 0.0679(2) 0.0733(3) -0.18411(15) 0.0388(10) Uani 1 1 d . . .
C76 C 0.1020(2) 0.1383(3) -0.19305(17) 0.0471(12) Uani 1 1 d . . .
H76 H 0.137152 0.126206 -0.199917 0.057 Uiso 1 1 calc R U .
C77 C 0.0839(2) 0.2195(4) -0.19170(18) 0.0491(12) Uani 1 1 d . . .
H77 H 0.106758 0.264227 -0.197392 0.059 Uiso 1 1 calc R U .
C78 C 0.0112(3) 0.3190(3) -0.17937(18) 0.0523(13) Uani 1 1 d . . .
H78 H 0.032210 0.365277 -0.185706 0.063 Uiso 1 1 calc R U .
C79 C -0.0382(3) 0.3320(3) -0.16787(18) 0.0511(13) Uani 1 1 d . . .
H79 H -0.050622 0.387599 -0.164890 0.061 Uiso 1 1 calc R U .
C80 C -0.0715(2) 0.2635(3) -0.16026(17) 0.0455(11) Uani 1 1 d . . .
H80 H -0.106637 0.273510 -0.153018 0.055 Uiso 1 1 calc R U .
C81 C -0.0535(2) 0.1836(3) -0.16325(15) 0.0385(10) Uani 1 1 d . . .
H81 H -0.076172 0.137940 -0.158332 0.046 Uiso 1 1 calc R U .
C82 C -0.0009(2) 0.1685(3) -0.17370(15) 0.0351(9) Uani 1 1 d . . .
C83 C 0.0313(2) 0.2369(3) -0.18188(16) 0.0418(11) Uani 1 1 d . . .
C84 C 0.0698(2) -0.1541(3) -0.15836(17) 0.0416(11) Uani 1 1 d . . .
H84A H 0.076866 -0.186398 -0.129181 0.050 Uiso 1 1 calc R U .
H84B H 0.100464 -0.172185 -0.171289 0.050 Uiso 1 1 calc R U .
C85 C 0.0069(2) -0.1725(3) -0.19364(15) 0.0372(10) Uani 1 1 d . . .
C86 C -0.0044(2) -0.2500(3) -0.21815(18) 0.0466(12) Uani 1 1 d . . .
H86 H 0.028008 -0.288139 -0.214276 0.056 Uiso 1 1 calc R U .
C87 C -0.0622(3) -0.2685(3) -0.24714(18) 0.0487(12) Uani 1 1 d . . .
H87 H -0.070567 -0.320179 -0.263795 0.058 Uiso 1 1 calc R U .
C88 C -0.1722(2) -0.2282(4) -0.28183(17) 0.0487(12) Uani 1 1 d . . .
H88 H -0.182609 -0.279155 -0.299097 0.058 Uiso 1 1 calc R U .
C89 C -0.2164(2) -0.1723(4) -0.28506(18) 0.0517(13) Uani 1 1 d . . .
H89 H -0.257781 -0.184585 -0.303891 0.062 Uiso 1 1 calc R U .
C90 C -0.2015(2) -0.0963(4) -0.26081(18) 0.0511(13) Uani 1 1 d . . .
H90 H -0.233016 -0.057043 -0.264026 0.061 Uiso 1 1 calc R U .
C91 C -0.1428(2) -0.0771(3) -0.23257(16) 0.0435(11) Uani 1 1 d . . .
H91 H -0.133645 -0.025273 -0.216101 0.052 Uiso 1 1 calc R U .
C92 C -0.0959(2) -0.1351(3) -0.22817(15) 0.0371(10) Uani 1 1 d . . .
C93 C -0.1101(2) -0.2119(3) -0.25282(16) 0.0437(11) Uani 1 1 d . . .
C94 C 0.07210(18) 0.0745(3) 0.10389(14) 0.0296(8) Uani 1 1 d . . .
C95 C 0.6759(2) 0.5037(3) 0.16496(19) 0.0486(12) Uani 1 1 d . . .
H95 H 0.646194 0.538631 0.139507 0.058 Uiso 1 1 calc R U .
C96 C 0.2062(3) -0.0603(4) 0.1169(2) 0.0593(14) Uani 1 1 d . . .
H96 H 0.166086 -0.030403 0.104057 0.071 Uiso 1 1 calc R U .
C97 C 0.2607(4) -0.1441(6) -0.1489(3) 0.084(2) Uani 1 1 d . . .
C98 C 0.3156(5) -0.1916(7) -0.1222(4) 0.142(5) Uani 1 1 d . . .
H98A H 0.343668 -0.155981 -0.097353 0.171 Uiso 1 1 calc R U .
H98B H 0.335634 -0.210010 -0.143350 0.171 Uiso 1 1 calc R U .
H98C H 0.304496 -0.240597 -0.107872 0.171 Uiso 1 1 calc R U .
C99 C 1.0855(5) 0.5431(7) 0.2773(4) 0.126(4) Uani 1 1 d . . .
H99A H 1.105365 0.491202 0.292654 0.151 Uiso 1 1 calc R U .
H99B H 1.105347 0.563632 0.256500 0.151 Uiso 1 1 calc R U .
H99C H 1.042264 0.532000 0.258760 0.151 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zn Zn 0.2839 1.4301
;
International Tables for Crystallography
(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
O3 Zn1 N3 111.16(13) . .
O3 Zn1 N4 110.18(13) . .
N3 Zn1 N4 109.64(14) . .
O3 Zn1 N1 156.59(13) . .
N3 Zn1 N1 82.81(14) . .
N4 Zn1 N1 80.66(15) . .
O3 Zn1 O26 60.87(10) . .
N3 Zn1 O26 164.26(12) . .
N4 Zn1 O26 86.10(12) . .
N1 Zn1 O26 100.69(12) . .
O3 Zn1 O1 88.10(11) . .
N3 Zn1 O1 84.88(12) . .
N4 Zn1 O1 149.09(13) . .
N1 Zn1 O1 74.12(12) . .
O26 Zn1 O1 81.40(10) . .
O3 Zn1 C47 30.68(12) . .
N3 Zn1 C47 140.38(14) . .
N4 Zn1 C47 99.07(14) . .
N1 Zn1 C47 129.57(14) . .
O26 Zn1 C47 30.19(11) . .
O1 Zn1 C47 83.97(11) . .
O4 Zn2 N6 119.86(13) 3_665 .
O4 Zn2 N5 103.10(13) 3_665 .
N6 Zn2 N5 106.45(14) . .
O4 Zn2 N2 151.25(13) 3_665 .
N6 Zn2 N2 84.74(14) . .
N5 Zn2 N2 81.52(14) . .
O4 Zn2 O26 61.19(10) 3_665 3_665
N6 Zn2 O26 162.89(12) . 3_665
N5 Zn2 O26 89.16(12) . 3_665
N2 Zn2 O26 90.84(12) . 3_665
O4 Zn2 C47 31.02(12) 3_665 3_665
N6 Zn2 C47 149.17(14) . 3_665
N5 Zn2 C47 94.60(13) . 3_665
N2 Zn2 C47 121.17(14) . 3_665
O26 Zn2 C47 30.35(11) 3_665 3_665
O7 Zn3 N10 118.69(13) . .
O7 Zn3 N7 151.90(13) . .
N10 Zn3 N7 84.46(14) . .
O7 Zn3 N9 106.11(13) . .
N10 Zn3 N9 104.69(14) . .
N7 Zn3 N9 80.60(14) . .
O7 Zn3 O8 61.34(11) . .
N10 Zn3 O8 161.87(12) . .
N7 Zn3 O8 91.59(12) . .
N9 Zn3 O8 92.05(12) . .
O7 Zn3 C94 30.95(12) . .
N10 Zn3 C94 147.33(14) . .
N7 Zn3 C94 121.94(14) . .
N9 Zn3 C94 98.90(13) . .
O8 Zn3 C94 30.47(12) . .
O9 Zn4 N11 115.28(13) 3 .
O9 Zn4 N8 158.38(13) 3 .
N11 Zn4 N8 82.32(15) . .
O9 Zn4 N12 104.14(13) 3 .
N11 Zn4 N12 111.44(14) . .
N8 Zn4 N12 78.83(14) . .
O9 Zn4 O6 90.95(11) 3 .
N11 Zn4 O6 87.76(12) . .
N8 Zn4 O6 76.68(12) . .
N12 Zn4 O6 146.36(13) . .
O9 Zn4 O8 59.73(11) 3 3
N11 Zn4 O8 168.15(12) . 3
N8 Zn4 O8 100.47(12) . 3
N12 Zn4 O8 80.40(12) . 3
O6 Zn4 O8 81.76(10) . 3
O9 Zn4 C94 30.08(12) 3 3
N11 Zn4 C94 144.46(14) . 3
N8 Zn4 C94 129.72(14) . 3
N12 Zn4 C94 92.14(13) . 3
O6 Zn4 C94 86.14(11) . 3
O8 Zn4 C94 29.65(11) 3 3
O12 Cl1 O11 116.7(5) . .
O12 Cl1 O10 114.0(4) . .
O11 Cl1 O10 112.6(3) . .
O12 Cl1 O13 104.6(5) . .
O11 Cl1 O13 99.6(5) . .
O10 Cl1 O13 107.6(4) . .
O15 Cl2 O17 106.1(6) . .
O15 Cl2 O16 112.0(7) . .
O17 Cl2 O16 106.7(5) . .
O15 Cl2 O14 108.8(5) . .
O17 Cl2 O14 113.2(5) . .
O16 Cl2 O14 110.1(3) . .
O21 Cl3 O19 112.6(4) . .
O21 Cl3 O18 110.3(3) . .
O19 Cl3 O18 109.6(3) . .
O21 Cl3 O20 108.0(4) . .
O19 Cl3 O20 107.2(3) . .
O18 Cl3 O20 109.1(3) . .
O25 Cl4 O22 117.2(4) . .
O25 Cl4 O23 115.4(4) . .
O22 Cl4 O23 112.7(3) . .
O25 Cl4 O24 101.4(5) . .
O22 Cl4 O24 103.0(3) . .
O23 Cl4 O24 104.6(3) . .
C2 O1 C3 112.4(3) . .
C2 O1 Zn1 99.9(2) . .
C3 O1 Zn1 122.3(2) . .
C5 O2 C4 111.1(3) . .
C47 O3 Zn1 98.1(2) . .
C47 O4 Zn2 97.7(2) . 3_665
C49 O5 C50 110.0(3) . .
C51 O6 C52 113.6(3) . .
C51 O6 Zn4 122.9(2) . .
C52 O6 Zn4 102.2(2) . .
C94 O7 Zn3 97.1(3) . .
C94 O8 Zn3 81.8(2) . .
C94 O8 Zn4 79.9(2) . 3
Zn3 O8 Zn4 160.68(14) . 3
C94 O9 Zn4 100.2(2) . 3
C47 O26 Zn2 80.4(2) . 3_665
C47 O26 Zn1 81.1(2) . .
Zn2 O26 Zn1 159.81(13) 3_665 .
C99 O27 H27 109.5 . .
O30 O28 O29 97(2) . .
C17 N1 C7 110.1(4) . .
C17 N1 C1 110.7(4) . .
C7 N1 C1 111.9(4) . .
C17 N1 Zn1 103.1(3) . .
C7 N1 Zn1 105.2(3) . .
C1 N1 Zn1 115.4(3) . .
C6 N2 C27 112.3(4) . .
C6 N2 C37 111.3(4) . .
C27 N2 C37 110.9(4) . .
C6 N2 Zn2 111.1(3) . .
C27 N2 Zn2 104.8(3) . .
C37 N2 Zn2 106.1(3) . .
C18 N3 C25 119.9(4) . .
C18 N3 Zn1 111.0(3) . .
C25 N3 Zn1 125.7(3) . .
C8 N4 C15 119.2(4) . .
C8 N4 Zn1 112.5(3) . .
C15 N4 Zn1 128.1(3) . .
C38 N5 C45 120.0(4) . .
C38 N5 Zn2 112.0(3) . .
C45 N5 Zn2 127.3(3) . .
C28 N6 C35 120.4(4) . .
C28 N6 Zn2 111.7(3) . .
C35 N6 Zn2 127.4(3) . .
C48 N7 C54 111.2(3) . .
C48 N7 C64 112.4(3) . .
C54 N7 C64 109.9(3) . .
C48 N7 Zn3 110.6(3) . .
C54 N7 Zn3 106.6(3) . .
C64 N7 Zn3 105.8(3) . .
C84 N8 C74 110.6(4) . .
C84 N8 C53 112.5(4) . .
C74 N8 C53 110.4(4) . .
C84 N8 Zn4 106.9(3) . .
C74 N8 Zn4 102.9(3) . .
C53 N8 Zn4 113.1(3) . .
C55 N9 C62 119.3(4) . .
C55 N9 Zn3 112.7(3) . .
C62 N9 Zn3 128.0(3) . .
C65 N10 C72 119.3(4) . .
C65 N10 Zn3 111.3(3) . .
C72 N10 Zn3 128.2(3) . .
C75 N11 C82 119.0(4) . .
C75 N11 Zn4 111.2(3) . .
C82 N11 Zn4 128.2(3) . .
C85 N12 C92 118.6(4) . .
C85 N12 Zn4 112.4(3) . .
C92 N12 Zn4 127.7(3) . .
N1 C1 C2 111.7(4) . .
N1 C1 H1A 109.3 . .
C2 C1 H1A 109.3 . .
N1 C1 H1B 109.3 . .
C2 C1 H1B 109.3 . .
H1A C1 H1B 108.0 . .
O1 C2 C1 106.6(4) . .
O1 C2 H2A 110.4 . .
C1 C2 H2A 110.4 . .
O1 C2 H2B 110.4 . .
C1 C2 H2B 110.4 . .
H2A C2 H2B 108.6 . .
O1 C3 C4 107.2(3) . .
O1 C3 H3A 110.3 . .
C4 C3 H3A 110.3 . .
O1 C3 H3B 110.3 . .
C4 C3 H3B 110.3 . .
H3A C3 H3B 108.5 . .
O2 C4 C3 108.5(3) . .
O2 C4 H4A 110.0 . .
C3 C4 H4A 110.0 . .
O2 C4 H4B 110.0 . .
C3 C4 H4B 110.0 . .
H4A C4 H4B 108.4 . .
O2 C5 C6 108.5(4) . .
O2 C5 H5A 110.0 . .
C6 C5 H5A 110.0 . .
O2 C5 H5B 110.0 . .
C6 C5 H5B 110.0 . .
H5A C5 H5B 108.4 . .
N2 C6 C5 111.6(4) . .
N2 C6 H6A 109.3 . .
C5 C6 H6A 109.3 . .
N2 C6 H6B 109.3 . .
C5 C6 H6B 109.3 . .
H6A C6 H6B 108.0 . .
N1 C7 C8 111.8(4) . .
N1 C7 H7A 109.3 . .
C8 C7 H7A 109.3 . .
N1 C7 H7B 109.3 . .
C8 C7 H7B 109.3 . .
H7A C7 H7B 107.9 . .
N4 C8 C9 122.5(5) . .
N4 C8 C7 117.7(4) . .
C9 C8 C7 119.8(5) . .
C10 C9 C8 118.7(5) . .
C10 C9 H9 120.7 . .
C8 C9 H9 120.7 . .
C9 C10 C16 120.4(5) . .
C9 C10 H10 119.8 . .
C16 C10 H10 119.8 . .
C12 C11 C16 120.0(5) . .
C12 C11 H11 120.0 . .
C16 C11 H11 120.0 . .
C11 C12 C13 120.9(5) . .
C11 C12 H12 119.5 . .
C13 C12 H12 119.5 . .
C14 C13 C12 120.5(5) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C13 C14 C15 120.3(5) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
N4 C15 C16 121.6(4) . .
N4 C15 C14 119.6(4) . .
C16 C15 C14 118.8(4) . .
C10 C16 C15 117.6(5) . .
C10 C16 C11 122.9(5) . .
C15 C16 C11 119.5(5) . .
N1 C17 C18 109.9(4) . .
N1 C17 H17A 109.7 . .
C18 C17 H17A 109.7 . .
N1 C17 H17B 109.7 . .
C18 C17 H17B 109.7 . .
H17A C17 H17B 108.2 . .
N3 C18 C19 122.4(5) . .
N3 C18 C17 115.6(4) . .
C19 C18 C17 122.0(4) . .
C20 C19 C18 118.7(5) . .
C20 C19 H19 120.6 . .
C18 C19 H19 120.6 . .
C19 C20 C26 120.8(5) . .
C19 C20 H20 119.6 . .
C26 C20 H20 119.6 . .
C22 C21 C26 121.2(5) . .
C22 C21 H21 119.4 . .
C26 C21 H21 119.4 . .
C21 C22 C23 120.2(5) . .
C21 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
C24 C23 C22 120.5(5) . .
C24 C23 H23 119.7 . .
C22 C23 H23 119.7 . .
C23 C24 C25 120.5(5) . .
C23 C24 H24 119.8 . .
C25 C24 H24 119.8 . .
N3 C25 C24 120.0(4) . .
N3 C25 C26 120.2(4) . .
C24 C25 C26 119.7(4) . .
C20 C26 C25 118.0(5) . .
C20 C26 C21 124.1(5) . .
C25 C26 C21 117.8(5) . .
N2 C27 C28 113.7(4) . .
N2 C27 H27A 108.8 . .
C28 C27 H27A 108.8 . .
N2 C27 H27B 108.8 . .
C28 C27 H27B 108.8 . .
H27A C27 H27B 107.7 . .
N6 C28 C29 121.8(5) . .
N6 C28 C27 117.9(4) . .
C29 C28 C27 120.2(4) . .
C30 C29 C28 119.1(5) . .
C30 C29 H29 120.4 . .
C28 C29 H29 120.4 . .
C29 C30 C36 120.7(5) . .
C29 C30 H30 119.7 . .
C36 C30 H30 119.7 . .
C32 C31 C36 121.1(5) . .
C32 C31 H31 119.5 . .
C36 C31 H31 119.5 . .
C31 C32 C33 120.5(5) . .
C31 C32 H32 119.8 . .
C33 C32 H32 119.8 . .
C34 C33 C32 120.1(5) . .
C34 C33 H33 119.9 . .
C32 C33 H33 119.9 . .
C33 C34 C35 120.1(5) . .
C33 C34 H34 119.9 . .
C35 C34 H34 119.9 . .
N6 C35 C34 120.0(4) . .
N6 C35 C36 120.4(4) . .
C34 C35 C36 119.6(4) . .
C30 C36 C31 123.8(5) . .
C30 C36 C35 117.6(5) . .
C31 C36 C35 118.6(5) . .
N2 C37 C38 112.6(4) . .
N2 C37 H37A 109.1 . .
C38 C37 H37A 109.1 . .
N2 C37 H37B 109.1 . .
C38 C37 H37B 109.1 . .
H37A C37 H37B 107.8 . .
N5 C38 C39 122.0(5) . .
N5 C38 C37 118.3(4) . .
C39 C38 C37 119.7(5) . .
C40 C39 C38 119.1(5) . .
C40 C39 H39 120.5 . .
C38 C39 H39 120.5 . .
C39 C40 C46 120.3(5) . .
C39 C40 H40 119.8 . .
C46 C40 H40 119.8 . .
C42 C41 C46 120.6(5) . .
C42 C41 H41 119.7 . .
C46 C41 H41 119.7 . .
C41 C42 C43 120.6(5) . .
C41 C42 H42 119.7 . .
C43 C42 H42 119.7 . .
C44 C43 C42 119.9(6) . .
C44 C43 H43 120.0 . .
C42 C43 H43 120.0 . .
C43 C44 C45 120.7(5) . .
C43 C44 H44 119.7 . .
C45 C44 H44 119.7 . .
N5 C45 C44 119.9(4) . .
N5 C45 C46 120.9(5) . .
C44 C45 C46 119.2(4) . .
C45 C46 C40 117.8(5) . .
C45 C46 C41 118.9(5) . .
C40 C46 C41 123.3(5) . .
O26 C47 O3 120.0(4) . .
O26 C47 O4 120.1(4) . .
O3 C47 O4 119.9(4) . .
O26 C47 Zn2 69.3(2) . 3_665
O3 C47 Zn2 168.4(3) . 3_665
O4 C47 Zn2 51.30(19) . 3_665
O26 C47 Zn1 68.7(2) . .
O3 C47 Zn1 51.25(19) . .
O4 C47 Zn1 171.2(3) . .
Zn2 C47 Zn1 137.30(18) 3_665 .
N7 C48 C49 112.1(4) . .
N7 C48 H48A 109.2 . .
C49 C48 H48A 109.2 . .
N7 C48 H48B 109.2 . .
C49 C48 H48B 109.2 . .
H48A C48 H48B 107.9 . .
O5 C49 C48 109.0(4) . .
O5 C49 H49A 109.9 . .
C48 C49 H49A 109.9 . .
O5 C49 H49B 109.9 . .
C48 C49 H49B 109.9 . .
H49A C49 H49B 108.3 . .
O5 C50 C51 109.7(3) . .
O5 C50 H50A 109.7 . .
C51 C50 H50A 109.7 . .
O5 C50 H50B 109.7 . .
C51 C50 H50B 109.7 . .
H50A C50 H50B 108.2 . .
O6 C51 C50 105.9(3) . .
O6 C51 H51A 110.6 . .
C50 C51 H51A 110.6 . .
O6 C51 H51B 110.6 . .
C50 C51 H51B 110.6 . .
H51A C51 H51B 108.7 . .
O6 C52 C53 106.5(3) . .
O6 C52 H52A 110.4 . .
C53 C52 H52A 110.4 . .
O6 C52 H52B 110.4 . .
C53 C52 H52B 110.4 . .
H52A C52 H52B 108.6 . .
C52 C53 N8 110.6(4) . .
C52 C53 H53A 109.5 . .
N8 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
N8 C53 H53B 109.5 . .
H53A C53 H53B 108.1 . .
N7 C54 C55 111.2(4) . .
N7 C54 H54A 109.4 . .
C55 C54 H54A 109.4 . .
N7 C54 H54B 109.4 . .
C55 C54 H54B 109.4 . .
H54A C54 H54B 108.0 . .
N9 C55 C56 122.7(5) . .
N9 C55 C54 116.9(4) . .
C56 C55 C54 120.4(5) . .
C57 C56 C55 119.2(5) . .
C57 C56 H56 120.4 . .
C55 C56 H56 120.4 . .
C56 C57 C63 120.5(5) . .
C56 C57 H57 119.7 . .
C63 C57 H57 119.7 . .
C59 C58 C63 120.6(6) . .
C59 C58 H58 119.7 . .
C63 C58 H58 119.7 . .
C58 C59 C60 121.5(6) . .
C58 C59 H59 119.2 . .
C60 C59 H59 119.2 . .
C59 C60 C61 119.9(7) . .
C59 C60 H60 120.0 . .
C61 C60 H60 120.0 . .
C60 C61 C62 120.3(6) . .
C60 C61 H61 119.9 . .
C62 C61 H61 119.9 . .
N9 C62 C61 119.6(4) . .
N9 C62 C63 120.7(5) . .
C61 C62 C63 119.7(5) . .
C57 C63 C62 117.5(5) . .
C57 C63 C58 124.5(6) . .
C62 C63 C58 118.0(6) . .
N7 C64 C65 113.0(4) . .
N7 C64 H64A 109.0 . .
C65 C64 H64A 109.0 . .
N7 C64 H64B 109.0 . .
C65 C64 H64B 109.0 . .
H64A C64 H64B 107.8 . .
N10 C65 C66 122.5(4) . .
N10 C65 C64 117.9(4) . .
C66 C65 C64 119.5(4) . .
C67 C66 C65 119.6(4) . .
C67 C66 H66 120.2 . .
C65 C66 H66 120.2 . .
C66 C67 C73 119.6(4) . .
C66 C67 H67 120.2 . .
C73 C67 H67 120.2 . .
C69 C68 C73 120.8(4) . .
C69 C68 H68 119.6 . .
C73 C68 H68 119.6 . .
C68 C69 C70 120.2(4) . .
C68 C69 H69 119.9 . .
C70 C69 H69 119.9 . .
C71 C70 C69 120.9(4) . .
C71 C70 H70 119.5 . .
C69 C70 H70 119.5 . .
C70 C71 C72 119.7(4) . .
C70 C71 H71 120.2 . .
C72 C71 H71 120.2 . .
N10 C72 C71 119.7(4) . .
N10 C72 C73 120.8(4) . .
C71 C72 C73 119.5(4) . .
C68 C73 C67 122.8(4) . .
C68 C73 C72 118.8(4) . .
C67 C73 C72 118.3(4) . .
N8 C74 C75 109.7(4) . .
N8 C74 H74A 109.7 . .
C75 C74 H74A 109.7 . .
N8 C74 H74B 109.7 . .
C75 C74 H74B 109.7 . .
H74A C74 H74B 108.2 . .
N11 C75 C76 122.7(5) . .
N11 C75 C74 116.6(4) . .
C76 C75 C74 120.7(4) . .
C77 C76 C75 119.0(5) . .
C77 C76 H76 120.5 . .
C75 C76 H76 120.5 . .
C76 C77 C83 120.1(5) . .
C76 C77 H77 119.9 . .
C83 C77 H77 119.9 . .
C79 C78 C83 119.9(5) . .
C79 C78 H78 120.0 . .
C83 C78 H78 120.0 . .
C78 C79 C80 120.7(5) . .
C78 C79 H79 119.7 . .
C80 C79 H79 119.7 . .
C81 C80 C79 120.4(5) . .
C81 C80 H80 119.8 . .
C79 C80 H80 119.8 . .
C80 C81 C82 120.0(5) . .
C80 C81 H81 120.0 . .
C82 C81 H81 120.0 . .
N11 C82 C83 121.5(4) . .
N11 C82 C81 119.2(4) . .
C83 C82 C81 119.2(4) . .
C78 C83 C82 119.8(5) . .
C78 C83 C77 122.5(5) . .
C82 C83 C77 117.7(5) . .
N8 C84 C85 111.5(4) . .
N8 C84 H84A 109.3 . .
C85 C84 H84A 109.3 . .
N8 C84 H84B 109.3 . .
C85 C84 H84B 109.3 . .
H84A C84 H84B 108.0 . .
N12 C85 C86 123.0(4) . .
N12 C85 C84 117.6(4) . .
C86 C85 C84 119.2(4) . .
C87 C86 C85 118.6(5) . .
C87 C86 H86 120.7 . .
C85 C86 H86 120.7 . .
C86 C87 C93 120.5(5) . .
C86 C87 H87 119.7 . .
C93 C87 H87 119.7 . .
C89 C88 C93 120.8(5) . .
C89 C88 H88 119.6 . .
C93 C88 H88 119.6 . .
C88 C89 C90 120.1(5) . .
C88 C89 H89 119.9 . .
C90 C89 H89 119.9 . .
C91 C90 C89 121.7(5) . .
C91 C90 H90 119.2 . .
C89 C90 H90 119.2 . .
C90 C91 C92 119.2(5) . .
C90 C91 H91 120.4 . .
C92 C91 H91 120.4 . .
N12 C92 C93 121.0(4) . .
N12 C92 C91 119.1(4) . .
C93 C92 C91 119.8(4) . .
C87 C93 C92 118.2(5) . .
C87 C93 C88 123.4(5) . .
C92 C93 C88 118.4(5) . .
O8 C94 O7 119.5(4) . .
O8 C94 O9 120.2(4) . .
O7 C94 O9 120.3(4) . .
O8 C94 Zn3 67.7(2) . .
O7 C94 Zn3 52.0(2) . .
O9 C94 Zn3 170.9(3) . .
O8 C94 Zn4 70.5(2) . 3
O7 C94 Zn4 169.9(3) . 3
O9 C94 Zn4 49.76(19) . 3
Zn3 C94 Zn4 137.74(18) . 3
Cl5 C95 Cl6 110.7(3) . .
Cl5 C95 Cl7 109.1(3) . .
Cl6 C95 Cl7 110.4(3) . .
Cl5 C95 H95 108.9 . .
Cl6 C95 H95 108.9 . .
Cl7 C95 H95 108.9 . .
Cl9 C96 Cl10 110.6(4) . .
Cl9 C96 Cl8 111.5(4) . .
Cl10 C96 Cl8 109.0(3) . .
Cl9 C96 H96 108.6 . .
Cl10 C96 H96 108.6 . .
Cl8 C96 H96 108.6 . .
N13 C97 C98 177.8(10) . .
C97 C98 H98A 109.5 . .
C97 C98 H98B 109.5 . .
H98A C98 H98B 109.5 . .
C97 C98 H98C 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
O27 C99 H99A 109.5 . .
O27 C99 H99B 109.5 . .
H99A C99 H99B 109.5 . .
O27 C99 H99C 109.5 . .
H99A C99 H99C 109.5 . .
H99B C99 H99C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.973(3) .
Zn1 N3 2.072(3) .
Zn1 N4 2.087(4) .
Zn1 N1 2.122(4) .
Zn1 O26 2.363(3) .
Zn1 O1 2.469(3) .
Zn1 C47 2.505(4) .
Zn2 O4 1.960(3) 3_665
Zn2 N6 2.045(3) .
Zn2 N5 2.093(3) .
Zn2 N2 2.099(4) .
Zn2 O26 2.361(3) 3_665
Zn2 C47 2.488(4) 3_665
Zn3 O7 1.979(3) .
Zn3 N10 2.067(3) .
Zn3 N7 2.090(4) .
Zn3 N9 2.118(4) .
Zn3 O8 2.329(3) .
Zn3 C94 2.492(4) .
Zn4 O9 1.970(3) 3
Zn4 N11 2.080(4) .
Zn4 N8 2.123(4) .
Zn4 N12 2.126(4) .
Zn4 O6 2.375(3) .
Zn4 O8 2.432(3) 3
Zn4 C94 2.540(4) 3
Cl1 O12 1.339(5) .
Cl1 O11 1.395(6) .
Cl1 O10 1.410(4) .
Cl1 O13 1.471(7) .
Cl2 O15 1.365(8) .
Cl2 O17 1.389(6) .
Cl2 O16 1.402(7) .
Cl2 O14 1.407(6) .
Cl3 O21 1.393(5) .
Cl3 O19 1.412(4) .
Cl3 O18 1.425(4) .
Cl3 O20 1.452(5) .
Cl4 O25 1.350(6) .
Cl4 O22 1.397(4) .
Cl4 O23 1.407(4) .
Cl4 O24 1.496(6) .
Cl5 C95 1.751(6) .
Cl6 C95 1.754(5) .
Cl7 C95 1.766(6) .
Cl8 C96 1.747(6) .
Cl9 C96 1.722(6) .
Cl10 C96 1.732(6) .
O1 C2 1.426(5) .
O1 C3 1.429(5) .
O2 C5 1.427(5) .
O2 C4 1.437(5) .
O3 C47 1.291(5) .
O4 C47 1.294(5) .
O5 C49 1.429(5) .
O5 C50 1.430(5) .
O6 C51 1.433(5) .
O6 C52 1.439(5) .
O7 C94 1.292(5) .
O8 C94 1.277(5) .
O9 C94 1.293(5) .
O26 C47 1.275(5) .
O27 C99 1.443(13) .
O27 H27 0.8400 .
O28 O30 0.89(2) .
O28 O29 1.49(3) .
N1 C17 1.475(6) .
N1 C7 1.477(6) .
N1 C1 1.493(6) .
N2 C6 1.476(6) .
N2 C27 1.476(6) .
N2 C37 1.478(5) .
N3 C18 1.328(5) .
N3 C25 1.367(6) .
N4 C8 1.327(6) .
N4 C15 1.371(6) .
N5 C38 1.310(6) .
N5 C45 1.383(6) .
N6 C28 1.318(6) .
N6 C35 1.376(5) .
N7 C48 1.473(6) .
N7 C54 1.474(5) .
N7 C64 1.491(5) .
N8 C84 1.467(6) .
N8 C74 1.488(6) .
N8 C53 1.502(6) .
N9 C55 1.311(6) .
N9 C62 1.379(6) .
N10 C65 1.334(5) .
N10 C72 1.375(5) .
N11 C75 1.329(6) .
N11 C82 1.379(6) .
N12 C85 1.326(6) .
N12 C92 1.387(6) .
N13 C97 1.085(9) .
C1 C2 1.494(6) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.508(6) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.512(6) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.502(7) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.408(7) .
C9 C10 1.372(8) .
C9 H9 0.9500 .
C10 C16 1.408(8) .
C10 H10 0.9500 .
C11 C12 1.357(8) .
C11 C16 1.413(8) .
C11 H11 0.9500 .
C12 C13 1.392(8) .
C12 H12 0.9500 .
C13 C14 1.368(7) .
C13 H13 0.9500 .
C14 C15 1.410(7) .
C14 H14 0.9500 .
C15 C16 1.409(6) .
C17 C18 1.511(7) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.402(6) .
C19 C20 1.354(8) .
C19 H19 0.9500 .
C20 C26 1.398(8) .
C20 H20 0.9500 .
C21 C22 1.362(9) .
C21 C26 1.429(8) .
C21 H21 0.9500 .
C22 C23 1.398(8) .
C22 H22 0.9500 .
C23 C24 1.377(6) .
C23 H23 0.9500 .
C24 C25 1.402(6) .
C24 H24 0.9500 .
C25 C26 1.419(6) .
C27 C28 1.504(7) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.406(6) .
C29 C30 1.359(8) .
C29 H29 0.9500 .
C30 C36 1.406(8) .
C30 H30 0.9500 .
C31 C32 1.348(9) .
C31 C36 1.409(7) .
C31 H31 0.9500 .
C32 C33 1.409(8) .
C32 H32 0.9500 .
C33 C34 1.373(7) .
C33 H33 0.9500 .
C34 C35 1.403(7) .
C34 H34 0.9500 .
C35 C36 1.414(6) .
C37 C38 1.511(7) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.415(6) .
C39 C40 1.362(8) .
C39 H39 0.9500 .
C40 C46 1.407(8) .
C40 H40 0.9500 .
C41 C42 1.354(9) .
C41 C46 1.422(8) .
C41 H41 0.9500 .
C42 C43 1.400(8) .
C42 H42 0.9500 .
C43 C44 1.378(7) .
C43 H43 0.9500 .
C44 C45 1.401(7) .
C44 H44 0.9500 .
C45 C46 1.406(6) .
C48 C49 1.496(6) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C51 1.508(6) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.501(6) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C55 1.517(7) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.405(7) .
C56 C57 1.347(8) .
C56 H56 0.9500 .
C57 C63 1.404(9) .
C57 H57 0.9500 .
C58 C59 1.344(10) .
C58 C63 1.426(8) .
C58 H58 0.9500 .
C59 C60 1.385(10) .
C59 H59 0.9500 .
C60 C61 1.386(7) .
C60 H60 0.9500 .
C61 C62 1.392(8) .
C61 H61 0.9500 .
C62 C63 1.419(7) .
C64 C65 1.500(6) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 C66 1.401(6) .
C66 C67 1.367(7) .
C66 H66 0.9500 .
C67 C73 1.409(6) .
C67 H67 0.9500 .
C68 C69 1.353(7) .
C68 C73 1.406(6) .
C68 H68 0.9500 .
C69 C70 1.405(7) .
C69 H69 0.9500 .
C70 C71 1.369(6) .
C70 H70 0.9500 .
C71 C72 1.402(6) .
C71 H71 0.9500 .
C72 C73 1.421(6) .
C74 C75 1.503(7) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C75 C76 1.403(7) .
C76 C77 1.371(8) .
C76 H76 0.9500 .
C77 C83 1.411(7) .
C77 H77 0.9500 .
C78 C79 1.357(8) .
C78 C83 1.406(7) .
C78 H78 0.9500 .
C79 C80 1.416(7) .
C79 H79 0.9500 .
C80 C81 1.358(7) .
C80 H80 0.9500 .
C81 C82 1.416(6) .
C81 H81 0.9500 .
C82 C83 1.407(6) .
C84 C85 1.503(7) .
C84 H84A 0.9900 .
C84 H84B 0.9900 .
C85 C86 1.420(7) .
C86 C87 1.353(7) .
C86 H86 0.9500 .
C87 C93 1.408(7) .
C87 H87 0.9500 .
C88 C89 1.350(8) .
C88 C93 1.424(7) .
C88 H88 0.9500 .
C89 C90 1.395(8) .
C89 H89 0.9500 .
C90 C91 1.366(7) .
C90 H90 0.9500 .
C91 C92 1.412(7) .
C91 H91 0.9500 .
C92 C93 1.412(7) .
C95 H95 1.0000 .
C96 H96 1.0000 .
C97 C98 1.460(12) .
C98 H98A 0.9800 .
C98 H98B 0.9800 .
C98 H98C 0.9800 .
C99 H99A 0.9800 .
C99 H99B 0.9800 .
C99 H99C 0.9800 .
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_4
C17 N1 C1 C2 -137.0(4) . .
C7 N1 C1 C2 99.9(5) . .
Zn1 N1 C1 C2 -20.4(5) . .
C3 O1 C2 C1 170.8(4) . .
Zn1 O1 C2 C1 -58.0(3) . .
N1 C1 C2 O1 56.9(5) . .
C2 O1 C3 C4 -171.0(3) . .
Zn1 O1 C3 C4 70.4(4) . .
C5 O2 C4 C3 172.3(4) . .
O1 C3 C4 O2 164.4(3) . .
C4 O2 C5 C6 171.1(4) . .
C27 N2 C6 C5 -64.6(5) . .
C37 N2 C6 C5 170.3(4) . .
Zn2 N2 C6 C5 52.4(4) . .
O2 C5 C6 N2 -58.7(5) . .
C17 N1 C7 C8 74.3(5) . .
C1 N1 C7 C8 -162.1(4) . .
Zn1 N1 C7 C8 -36.1(4) . .
C15 N4 C8 C9 -2.4(7) . .
Zn1 N4 C8 C9 -177.8(4) . .
C15 N4 C8 C7 178.1(4) . .
Zn1 N4 C8 C7 2.6(5) . .
N1 C7 C8 N4 23.9(6) . .
N1 C7 C8 C9 -155.6(5) . .
N4 C8 C9 C10 1.0(9) . .
C7 C8 C9 C10 -179.5(6) . .
C8 C9 C10 C16 0.0(10) . .
C16 C11 C12 C13 0.6(9) . .
C11 C12 C13 C14 -1.0(8) . .
C12 C13 C14 C15 0.4(8) . .
C8 N4 C15 C16 2.8(7) . .
Zn1 N4 C15 C16 177.4(3) . .
C8 N4 C15 C14 -177.6(4) . .
Zn1 N4 C15 C14 -2.9(6) . .
C13 C14 C15 N4 -179.1(4) . .
C13 C14 C15 C16 0.6(7) . .
C9 C10 C16 C15 0.4(9) . .
C9 C10 C16 C11 179.9(6) . .
N4 C15 C16 C10 -1.8(7) . .
C14 C15 C16 C10 178.6(5) . .
N4 C15 C16 C11 178.7(5) . .
C14 C15 C16 C11 -1.0(7) . .
C12 C11 C16 C10 -179.1(6) . .
C12 C11 C16 C15 0.4(8) . .
C7 N1 C17 C18 -153.9(4) . .
C1 N1 C17 C18 81.9(5) . .
Zn1 N1 C17 C18 -42.1(4) . .
C25 N3 C18 C19 -1.0(6) . .
Zn1 N3 C18 C19 159.3(4) . .
C25 N3 C18 C17 178.9(4) . .
Zn1 N3 C18 C17 -20.8(5) . .
N1 C17 C18 N3 45.0(5) . .
N1 C17 C18 C19 -135.2(4) . .
N3 C18 C19 C20 -0.6(7) . .
C17 C18 C19 C20 179.6(4) . .
C18 C19 C20 C26 1.5(7) . .
C26 C21 C22 C23 0.6(8) . .
C21 C22 C23 C24 -0.8(8) . .
C22 C23 C24 C25 -1.0(7) . .
C18 N3 C25 C24 -179.3(4) . .
Zn1 N3 C25 C24 23.5(6) . .
C18 N3 C25 C26 1.6(6) . .
Zn1 N3 C25 C26 -155.6(3) . .
C23 C24 C25 N3 -176.2(4) . .
C23 C24 C25 C26 2.9(6) . .
C19 C20 C26 C25 -0.9(7) . .
C19 C20 C26 C21 -177.4(5) . .
N3 C25 C26 C20 -0.7(6) . .
C24 C25 C26 C20 -179.8(4) . .
N3 C25 C26 C21 176.1(4) . .
C24 C25 C26 C21 -3.1(6) . .
C22 C21 C26 C20 177.8(5) . .
C22 C21 C26 C25 1.3(8) . .
C6 N2 C27 C28 93.2(5) . .
C37 N2 C27 C28 -141.5(4) . .
Zn2 N2 C27 C28 -27.5(4) . .
C35 N6 C28 C29 -2.2(6) . .
Zn2 N6 C28 C29 170.1(4) . .
C35 N6 C28 C27 174.7(4) . .
Zn2 N6 C28 C27 -13.0(5) . .
N2 C27 C28 N6 29.0(6) . .
N2 C27 C28 C29 -154.1(4) . .
N6 C28 C29 C30 1.4(7) . .
C27 C28 C29 C30 -175.4(4) . .
C28 C29 C30 C36 0.2(8) . .
C36 C31 C32 C33 -0.5(8) . .
C31 C32 C33 C34 0.0(8) . .
C32 C33 C34 C35 0.1(7) . .
C28 N6 C35 C34 -178.1(4) . .
Zn2 N6 C35 C34 11.0(6) . .
C28 N6 C35 C36 1.3(6) . .
Zn2 N6 C35 C36 -169.6(3) . .
C33 C34 C35 N6 179.5(4) . .
C33 C34 C35 C36 0.1(7) . .
C29 C30 C36 C31 179.2(5) . .
C29 C30 C36 C35 -0.9(7) . .
C32 C31 C36 C30 -179.5(5) . .
C32 C31 C36 C35 0.7(7) . .
N6 C35 C36 C30 0.2(6) . .
C34 C35 C36 C30 179.6(4) . .
N6 C35 C36 C31 -179.9(4) . .
C34 C35 C36 C31 -0.5(7) . .
C6 N2 C37 C38 -151.9(4) . .
C27 N2 C37 C38 82.3(5) . .
Zn2 N2 C37 C38 -31.0(4) . .
C45 N5 C38 C39 0.0(7) . .
Zn2 N5 C38 C39 -171.2(4) . .
C45 N5 C38 C37 177.0(4) . .
Zn2 N5 C38 C37 5.8(5) . .
N2 C37 C38 N5 18.0(6) . .
N2 C37 C38 C39 -165.0(4) . .
N5 C38 C39 C40 0.8(8) . .
C37 C38 C39 C40 -176.1(5) . .
C38 C39 C40 C46 -0.9(8) . .
C46 C41 C42 C43 -1.1(8) . .
C41 C42 C43 C44 0.4(8) . .
C42 C43 C44 C45 0.6(7) . .
C38 N5 C45 C44 -179.6(4) . .
Zn2 N5 C45 C44 -9.9(6) . .
C38 N5 C45 C46 -0.7(6) . .
Zn2 N5 C45 C46 169.0(3) . .
C43 C44 C45 N5 178.1(4) . .
C43 C44 C45 C46 -0.8(7) . .
N5 C45 C46 C40 0.6(7) . .
C44 C45 C46 C40 179.5(5) . .
N5 C45 C46 C41 -178.8(4) . .
C44 C45 C46 C41 0.0(7) . .
C39 C40 C46 C45 0.2(8) . .
C39 C40 C46 C41 179.6(5) . .
C42 C41 C46 C45 0.9(8) . .
C42 C41 C46 C40 -178.5(5) . .
Zn2 O26 C47 O3 172.3(4) 3_665 .
Zn1 O26 C47 O3 0.2(3) . .
Zn2 O26 C47 O4 -7.5(3) 3_665 .
Zn1 O26 C47 O4 -179.5(4) . .
Zn1 O26 C47 Zn2 -172.01(11) . 3_665
Zn2 O26 C47 Zn1 172.01(11) 3_665 .
Zn1 O3 C47 O26 -0.3(4) . .
Zn1 O3 C47 O4 179.5(3) . .
Zn1 O3 C47 Zn2 140.9(14) . 3_665
Zn2 O4 C47 O26 9.0(4) 3_665 .
Zn2 O4 C47 O3 -170.8(3) 3_665 .
C54 N7 C48 C49 -171.6(4) . .
C64 N7 C48 C49 64.7(5) . .
Zn3 N7 C48 C49 -53.3(4) . .
C50 O5 C49 C48 -169.2(4) . .
N7 C48 C49 O5 58.5(5) . .
C49 O5 C50 C51 -171.2(4) . .
C52 O6 C51 C50 169.7(3) . .
Zn4 O6 C51 C50 -66.3(4) . .
O5 C50 C51 O6 -167.8(3) . .
C51 O6 C52 C53 -170.2(3) . .
Zn4 O6 C52 C53 55.2(4) . .
O6 C52 C53 N8 -59.0(5) . .
C84 N8 C53 C52 -92.6(4) . .
C74 N8 C53 C52 143.3(4) . .
Zn4 N8 C53 C52 28.6(5) . .
C48 N7 C54 C55 157.6(4) . .
C64 N7 C54 C55 -77.3(5) . .
Zn3 N7 C54 C55 37.0(4) . .
C62 N9 C55 C56 1.2(7) . .
Zn3 N9 C55 C56 -178.1(4) . .
C62 N9 C55 C54 -177.3(4) . .
Zn3 N9 C55 C54 3.4(5) . .
N7 C54 C55 N9 -28.0(6) . .
N7 C54 C55 C56 153.4(4) . .
N9 C55 C56 C57 0.4(7) . .
C54 C55 C56 C57 178.8(5) . .
C55 C56 C57 C63 -0.6(8) . .
C63 C58 C59 C60 1.0(9) . .
C58 C59 C60 C61 -0.1(9) . .
C59 C60 C61 C62 -0.8(8) . .
C55 N9 C62 C61 177.1(4) . .
Zn3 N9 C62 C61 -3.7(6) . .
C55 N9 C62 C63 -2.5(6) . .
Zn3 N9 C62 C63 176.6(3) . .
C60 C61 C62 N9 -178.9(4) . .
C60 C61 C62 C63 0.8(7) . .
C56 C57 C63 C62 -0.6(8) . .
C56 C57 C63 C58 -177.9(5) . .
N9 C62 C63 C57 2.2(7) . .
C61 C62 C63 C57 -177.4(5) . .
N9 C62 C63 C58 179.7(4) . .
C61 C62 C63 C58 0.0(7) . .
C59 C58 C63 C57 176.3(5) . .
C59 C58 C63 C62 -1.0(8) . .
C48 N7 C64 C65 -92.7(4) . .
C54 N7 C64 C65 142.8(4) . .
Zn3 N7 C64 C65 28.1(4) . .
C72 N10 C65 C66 -0.6(6) . .
Zn3 N10 C65 C66 -168.9(3) . .
C72 N10 C65 C64 -177.2(4) . .
Zn3 N10 C65 C64 14.5(5) . .
N7 C64 C65 N10 -30.2(5) . .
N7 C64 C65 C66 153.2(4) . .
N10 C65 C66 C67 0.4(7) . .
C64 C65 C66 C67 176.9(4) . .
C65 C66 C67 C73 0.3(7) . .
C73 C68 C69 C70 -0.8(7) . .
C68 C69 C70 C71 1.1(7) . .
C69 C70 C71 C72 -0.6(7) . .
C65 N10 C72 C71 179.9(4) . .
Zn3 N10 C72 C71 -14.0(6) . .
C65 N10 C72 C73 0.3(6) . .
Zn3 N10 C72 C73 166.3(3) . .
C70 C71 C72 N10 -179.8(4) . .
C70 C71 C72 C73 -0.1(6) . .
C69 C68 C73 C67 179.8(5) . .
C69 C68 C73 C72 0.1(7) . .
C66 C67 C73 C68 179.7(4) . .
C66 C67 C73 C72 -0.6(7) . .
N10 C72 C73 C68 -179.9(4) . .
C71 C72 C73 C68 0.4(6) . .
N10 C72 C73 C67 0.4(6) . .
C71 C72 C73 C67 -179.3(4) . .
C84 N8 C74 C75 156.8(4) . .
C53 N8 C74 C75 -78.0(4) . .
Zn4 N8 C74 C75 42.9(4) . .
C82 N11 C75 C76 0.9(7) . .
Zn4 N11 C75 C76 -165.9(4) . .
C82 N11 C75 C74 -177.8(4) . .
Zn4 N11 C75 C74 15.4(5) . .
N8 C74 C75 N11 -41.7(5) . .
N8 C74 C75 C76 139.6(4) . .
N11 C75 C76 C77 0.1(7) . .
C74 C75 C76 C77 178.8(4) . .
C75 C76 C77 C83 -0.6(7) . .
C83 C78 C79 C80 -2.7(8) . .
C78 C79 C80 C81 1.6(8) . .
C79 C80 C81 C82 0.5(7) . .
C75 N11 C82 C83 -1.5(6) . .
Zn4 N11 C82 C83 162.8(3) . .
C75 N11 C82 C81 -179.8(4) . .
Zn4 N11 C82 C81 -15.5(6) . .
C80 C81 C82 N11 177.0(4) . .
C80 C81 C82 C83 -1.4(7) . .
C79 C78 C83 C82 1.7(7) . .
C79 C78 C83 C77 -177.3(5) . .
N11 C82 C83 C78 -178.0(4) . .
C81 C82 C83 C78 0.3(7) . .
N11 C82 C83 C77 1.0(6) . .
C81 C82 C83 C77 179.3(4) . .
C76 C77 C83 C78 179.0(5) . .
C76 C77 C83 C82 0.0(7) . .
C74 N8 C84 C85 -75.3(5) . .
C53 N8 C84 C85 160.7(4) . .
Zn4 N8 C84 C85 36.0(4) . .
C92 N12 C85 C86 1.2(6) . .
Zn4 N12 C85 C86 169.0(4) . .
C92 N12 C85 C84 -175.2(4) . .
Zn4 N12 C85 C84 -7.4(5) . .
N8 C84 C85 N12 -20.0(6) . .
N8 C84 C85 C86 163.4(4) . .
N12 C85 C86 C87 -1.3(7) . .
C84 C85 C86 C87 175.1(5) . .
C85 C86 C87 C93 0.0(7) . .
C93 C88 C89 C90 1.6(8) . .
C88 C89 C90 C91 -1.5(8) . .
C89 C90 C91 C92 0.7(7) . .
C85 N12 C92 C93 0.0(6) . .
Zn4 N12 C92 C93 -165.7(3) . .
C85 N12 C92 C91 178.2(4) . .
Zn4 N12 C92 C91 12.5(6) . .
C90 C91 C92 N12 -178.2(4) . .
C90 C91 C92 C93 -0.1(7) . .
C86 C87 C93 C92 1.1(7) . .
C86 C87 C93 C88 -178.4(5) . .
N12 C92 C93 C87 -1.2(6) . .
C91 C92 C93 C87 -179.3(4) . .
N12 C92 C93 C88 178.4(4) . .
C91 C92 C93 C88 0.2(6) . .
C89 C88 C93 C87 178.5(5) . .
C89 C88 C93 C92 -1.0(7) . .
Zn3 O8 C94 O7 -4.8(3) . .
Zn4 O8 C94 O7 -178.6(4) 3 .
Zn3 O8 C94 O9 174.9(4) . .
Zn4 O8 C94 O9 1.2(3) 3 .
Zn4 O8 C94 Zn3 -173.78(11) 3 .
Zn3 O8 C94 Zn4 173.78(11) . 3
Zn3 O7 C94 O8 5.7(4) . .
Zn3 O7 C94 O9 -174.1(3) . .
Zn3 O7 C94 Zn4 -166.8(16) . 3
Zn4 O9 C94 O8 -1.4(4) 3 .
Zn4 O9 C94 O7 178.3(3) 3 .
