#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:16:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180131 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/29/7102936.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_7102936
loop_
_publ_author_name
'Glasson, Christopher R K'
'Meehan, George V'
'Clegg, Jack K'
'Lindoy, Leonard F'
'Turner, Peter'
'Duriska, Martin B'
'Willis, Rick'
_publ_section_title
;
 A new FeII quaterpyridyl M4L6 tetrahedron exhibiting selective anion
 binding.
;
_journal_issue                   10
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1190
_journal_page_last               1192
_journal_paper_doi               10.1039/b717740b
_journal_year                    2008
_chemical_formula_moiety         'C156 H160 Cl16 Fe4 N25 O8 Zn4'
_chemical_formula_sum            'C156 H160 Cl16 Fe4 N25 O8 Zn4'
_chemical_formula_weight         3565.17
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.113(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.7800(10)
_cell_length_b                   17.8806(10)
_cell_length_c                   31.0654(17)
_cell_measurement_reflns_used    8288
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.74
_cell_measurement_theta_min      2.56
_cell_volume                     9850.8(9)
_computing_cell_refinement       'SAINT (Bruker-Nonius, 2003)'
_computing_data_collection       'APEX (Bruker-Nonius, 2003)'
_computing_data_reduction
'SAINT (Bruker-Nonius, 2003), XPREP (Bruker-Nonius, 2003)'
_computing_molecular_graphics
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999)
;
_computing_publication_material  'enCIFer 1.1 (CCDC, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  APEXII-FR591
_diffrn_measurement_method       ω+φ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            152138
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3662
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.185
_refine_diff_density_min         -1.462
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     971
_refine_ls_number_reflns         23743
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1787P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2483
_refine_ls_wR_factor_ref         0.2685
_reflns_number_gt                15418
_reflns_number_total             23743
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717740b.txt
_cod_data_source_block           lj136sad
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               7102936
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1050(4) 1.0823(3) 0.4195(2) 0.106(2) Uani 1 1 d . . .
H1A H 0.0965 1.0900 0.4500 0.158 Uiso 1 1 calc R . .
H1B H 0.0564 1.0823 0.4024 0.158 Uiso 1 1 calc R . .
H1C H 0.1368 1.1226 0.4095 0.158 Uiso 1 1 calc R . .
C2 C 0.1443(3) 1.0069(3) 0.41406(17) 0.0773(13) Uani 1 1 d . . .
C3 C 0.2208(4) 0.9973(3) 0.42412(17) 0.0830(15) Uani 1 1 d . . .
H3 H 0.2504 1.0380 0.4354 0.100 Uiso 1 1 calc R . .
C4 C 0.2545(3) 0.9285(2) 0.41785(15) 0.0719(12) Uani 1 1 d . . .
H4 H 0.3070 0.9217 0.4246 0.086 Uiso 1 1 calc R . .
C5 C 0.2106(2) 0.8704(2) 0.40170(12) 0.0551(9) Uani 1 1 d . . .
C6 C 0.1048(3) 0.9457(2) 0.39630(15) 0.0690(11) Uani 1 1 d . . .
H6 H 0.0528 0.9518 0.3879 0.083 Uiso 1 1 calc R . .
C7 C 0.2399(2) 0.79255(19) 0.39627(11) 0.0467(8) Uani 1 1 d . . .
C8 C 0.3129(2) 0.7712(2) 0.40545(12) 0.0546(9) Uani 1 1 d . . .
H8 H 0.3501 0.8072 0.4142 0.066 Uiso 1 1 calc R . .
C9 C 0.3324(2) 0.6963(2) 0.40189(12) 0.0500(8) Uani 1 1 d . . .
H9 H 0.3833 0.6807 0.4074 0.060 Uiso 1 1 calc R . .
C10 C 0.27575(19) 0.64415(19) 0.39000(9) 0.0416(7) Uani 1 1 d . . .
C11 C 0.20378(19) 0.67108(19) 0.37934(10) 0.0444(7) Uani 1 1 d . . .
H11 H 0.1658 0.6361 0.3701 0.053 Uiso 1 1 calc R . .
C13 C 0.29237(18) 0.56334(19) 0.39139(10) 0.0412(7) Uani 1 1 d . . .
C14 C 0.2496(2) 0.5144(2) 0.41478(11) 0.0485(8) Uani 1 1 d . . .
H14 H 0.2063 0.5319 0.4280 0.058 Uiso 1 1 calc R . .
C15 C 0.2707(2) 0.4405(2) 0.41844(12) 0.0521(8) Uani 1 1 d . . .
H15 H 0.2423 0.4069 0.4346 0.063 Uiso 1 1 calc R . .
C16 C 0.33316(19) 0.41502(19) 0.39874(11) 0.0455(7) Uani 1 1 d . . .
C17 C 0.35281(18) 0.53312(18) 0.37107(10) 0.0405(7) Uani 1 1 d . . .
H17 H 0.3814 0.5653 0.3542 0.049 Uiso 1 1 calc R . .
C18 C 0.3631(2) 0.3382(2) 0.40226(13) 0.0526(8) Uani 1 1 d . . .
C19 C 0.3292(3) 0.2819(3) 0.42562(19) 0.0821(15) Uani 1 1 d . . .
H19 H 0.2837 0.2905 0.4391 0.099 Uiso 1 1 calc R . .
C20 C 0.3657(4) 0.2121(3) 0.4281(2) 0.111(2) Uani 1 1 d . . .
H20 H 0.3459 0.1733 0.4449 0.133 Uiso 1 1 calc R . .
C21 C 0.4294(3) 0.1989(3) 0.4068(2) 0.0891(16) Uani 1 1 d . . .
C22 C 0.4582(2) 0.2578(2) 0.38455(14) 0.0594(10) Uani 1 1 d . . .
H22 H 0.5027 0.2495 0.3701 0.071 Uiso 1 1 calc R . .
C23 C 0.4694(4) 0.1227(4) 0.4078(3) 0.144(3) Uani 1 1 d . . .
H23A H 0.4408 0.0879 0.3886 0.216 Uiso 1 1 calc R . .
H23B H 0.4725 0.1030 0.4373 0.216 Uiso 1 1 calc R . .
H23C H 0.5203 0.1287 0.3982 0.216 Uiso 1 1 calc R . .
C24 C 0.0436(4) 0.7845(3) 0.53804(16) 0.0973(18) Uani 1 1 d . . .
H24A H 0.0703 0.8320 0.5354 0.146 Uiso 1 1 calc R . .
H24B H 0.0721 0.7524 0.5590 0.146 Uiso 1 1 calc R . .
H24C H -0.0066 0.7940 0.5479 0.146 Uiso 1 1 calc R . .
C25 C 0.0358(3) 0.7453(3) 0.49407(15) 0.0754(13) Uani 1 1 d . . .
C26 C 0.0094(3) 0.6737(3) 0.49002(15) 0.0763(13) Uani 1 1 d . . .
H26 H -0.0043 0.6472 0.5148 0.092 Uiso 1 1 calc R . .
C27 C 0.0025(3) 0.6392(3) 0.44946(14) 0.0701(12) Uani 1 1 d . . .
H27 H -0.0149 0.5891 0.4466 0.084 Uiso 1 1 calc R . .
C28 C 0.0216(2) 0.6793(2) 0.41306(13) 0.0589(10) Uani 1 1 d . . .
C29 C 0.0549(3) 0.7820(3) 0.45665(14) 0.0690(12) Uani 1 1 d . . .
H29 H 0.0724 0.8322 0.4591 0.083 Uiso 1 1 calc R . .
C30 C 0.0161(2) 0.6494(2) 0.36970(13) 0.0548(9) Uani 1 1 d . . .
C31 C -0.0144(2) 0.5797(2) 0.35747(15) 0.0625(10) Uani 1 1 d . . .
H31 H -0.0310 0.5464 0.3786 0.075 Uiso 1 1 calc R . .
C32 C -0.0200(2) 0.5599(2) 0.31487(15) 0.0622(10) Uani 1 1 d . . .
H32 H -0.0399 0.5123 0.3067 0.075 Uiso 1 1 calc R . .
C33 C 0.0030(2) 0.6088(2) 0.28315(13) 0.0534(9) Uani 1 1 d . . .
C34 C 0.0355(2) 0.6765(2) 0.29737(12) 0.0506(8) Uani 1 1 d . . .
H34 H 0.0537 0.7096 0.2766 0.061 Uiso 1 1 calc R . .
C35 C -0.2043(3) 0.8899(4) 0.3707(3) 0.109(2) Uani 1 1 d . . .
H35A H -0.2478 0.9041 0.3512 0.163 Uiso 1 1 calc R . .
H35B H -0.1949 0.9286 0.3927 0.163 Uiso 1 1 calc R . .
H35C H -0.2147 0.8422 0.3847 0.163 Uiso 1 1 calc R . .
C36 C -0.1357(3) 0.8816(3) 0.3452(2) 0.0918(17) Uani 1 1 d . . .
C37 C -0.1347(3) 0.9042(5) 0.3023(3) 0.150(4) Uani 1 1 d . . .
H37 H -0.1792 0.9238 0.2876 0.180 Uiso 1 1 calc R . .
C38 C -0.0698(4) 0.8984(5) 0.2813(3) 0.157(4) Uani 1 1 d . . .
H38 H -0.0688 0.9158 0.2524 0.188 Uiso 1 1 calc R . .
C39 C -0.0052(3) 0.8669(3) 0.30212(19) 0.0843(16) Uani 1 1 d . . .
C40 C -0.0697(2) 0.8488(2) 0.36352(16) 0.0681(11) Uani 1 1 d . . .
H40 H -0.0695 0.8308 0.3923 0.082 Uiso 1 1 calc R . .
C41 C 0.0670(2) 0.8598(3) 0.28250(17) 0.0748(13) Uani 1 1 d . . .
C42 C 0.0811(3) 0.8831(5) 0.2405(3) 0.148(4) Uani 1 1 d . . .
H42 H 0.0411 0.9000 0.2210 0.177 Uiso 1 1 calc R . .
C43 C 0.1539(3) 0.8809(4) 0.2283(2) 0.128(3) Uani 1 1 d . . .
H43 H 0.1652 0.8992 0.2009 0.153 Uiso 1 1 calc R . .
C44 C 0.2098(2) 0.8521(2) 0.25599(14) 0.0561(9) Uani 1 1 d . . .
C45 C 0.19113(19) 0.8230(2) 0.29412(12) 0.0475(8) Uani 1 1 d . . .
H45 H 0.2294 0.7988 0.3120 0.057 Uiso 1 1 calc R . .
C46 C -0.0066(2) 0.5920(2) 0.23645(13) 0.0541(9) Uani 1 1 d . . .
C47 C -0.0393(3) 0.6429(3) 0.20786(17) 0.0888(18) Uani 1 1 d . . .
H47 H -0.0518 0.6916 0.2174 0.107 Uiso 1 1 calc R . .
C48 C -0.0542(3) 0.6228(3) 0.16441(17) 0.0902(18) Uani 1 1 d . . .
H48 H -0.0805 0.6562 0.1449 0.108 Uiso 1 1 calc R . .
C49 C -0.0308(2) 0.5552(2) 0.15055(13) 0.0554(9) Uani 1 1 d . . .
C50 C 0.01714(17) 0.52423(19) 0.22027(11) 0.0438(7) Uani 1 1 d . . .
H50 H 0.0418 0.4895 0.2397 0.053 Uiso 1 1 calc R . .
C51 C -0.0454(2) 0.5261(2) 0.10653(13) 0.0581(10) Uani 1 1 d . . .
C52 C -0.0821(3) 0.5672(3) 0.07281(16) 0.0807(15) Uani 1 1 d . . .
H52 H -0.0966 0.6177 0.0768 0.097 Uiso 1 1 calc R . .
C53 C -0.0966(3) 0.5319(3) 0.03375(16) 0.0866(17) Uani 1 1 d . . .
H53 H -0.1230 0.5582 0.0108 0.104 Uiso 1 1 calc R . .
C54 C -0.0740(3) 0.4598(3) 0.02702(14) 0.0659(11) Uani 1 1 d . . .
C55 C -0.0366(2) 0.4233(2) 0.06187(12) 0.0516(8) Uani 1 1 d . . .
H55 H -0.0205 0.3733 0.0580 0.062 Uiso 1 1 calc R . .
C56 C -0.0899(3) 0.4206(3) -0.01567(15) 0.0777(14) Uani 1 1 d . . .
H56A H -0.1434 0.4070 -0.0192 0.116 Uiso 1 1 calc R . .
H56B H -0.0590 0.3753 -0.0164 0.116 Uiso 1 1 calc R . .
H56C H -0.0777 0.4541 -0.0391 0.116 Uiso 1 1 calc R . .
C57 C 0.7507(3) 0.3077(4) 0.3415(2) 0.113(2) Uani 1 1 d . . .
H57A H 0.7473 0.2956 0.3720 0.170 Uiso 1 1 calc R . .
H57B H 0.7801 0.3536 0.3389 0.170 Uiso 1 1 calc R . .
H57C H 0.7756 0.2665 0.3272 0.170 Uiso 1 1 calc R . .
C58 C 0.6716(2) 0.3190(3) 0.32001(19) 0.0781(13) Uani 1 1 d . . .
C59 C 0.6524(2) 0.2898(4) 0.2796(2) 0.0953(18) Uani 1 1 d . . .
H59 H 0.6893 0.2645 0.2644 0.114 Uiso 1 1 calc R . .
C60 C 0.5785(2) 0.2973(3) 0.26085(18) 0.0809(15) Uani 1 1 d . . .
H60 H 0.5654 0.2793 0.2325 0.097 Uiso 1 1 calc R . .
C61 C 0.52533(18) 0.3314(2) 0.28469(13) 0.0522(9) Uani 1 1 d . . .
C62 C 0.6155(2) 0.3536(2) 0.34068(15) 0.0616(10) Uani 1 1 d . . .
H62 H 0.6281 0.3737 0.3686 0.074 Uiso 1 1 calc R . .
C63 C 0.44553(18) 0.33730(19) 0.27017(12) 0.0463(7) Uani 1 1 d . . .
C64 C 0.4130(2) 0.3061(2) 0.23182(12) 0.0550(9) Uani 1 1 d . . .
H64 H 0.4436 0.2819 0.2122 0.066 Uiso 1 1 calc R . .
C65 C 0.33594(19) 0.3109(2) 0.22300(12) 0.0513(8) Uani 1 1 d . . .
H65 H 0.3133 0.2925 0.1965 0.062 Uiso 1 1 calc R . .
C66 C 0.29206(17) 0.34272(18) 0.25312(10) 0.0411(7) Uani 1 1 d . . .
C67 C 0.32746(17) 0.37490(17) 0.29013(10) 0.0389(6) Uani 1 1 d . . .
H67 H 0.2975 0.3990 0.3102 0.047 Uiso 1 1 calc R . .
N13 N 0.1749(5) 0.6656(5) 0.2161(3) 0.076(2) Uani 0.50 1 d P A 2
C68 C 0.2184(6) 0.6297(6) 0.2331(3) 0.070(2) Uani 0.50 1 d PD A 2
C69 C 0.2723(5) 0.5780(7) 0.2568(3) 0.070(3) Uani 0.50 1 d PD A 2
H69A H 0.2998 0.6051 0.2805 0.105 Uiso 0.50 1 calc PR A 2
H69B H 0.3082 0.5587 0.2370 0.105 Uiso 0.50 1 calc PR A 2
H69C H 0.2445 0.5363 0.2686 0.105 Uiso 0.50 1 calc PR A 2
N1 N 0.1360(2) 0.87858(17) 0.39034(10) 0.0540(7) Uani 1 1 d . . .
N2 N 0.18436(16) 0.74372(16) 0.38127(9) 0.0463(6) Uani 1 1 d . . .
N3 N 0.37268(15) 0.46068(15) 0.37416(8) 0.0406(6) Uani 1 1 d . . .
N4 N 0.42644(16) 0.32693(16) 0.38213(10) 0.0475(7) Uani 1 1 d . . .
N5 N 0.04968(19) 0.74963(18) 0.41709(10) 0.0569(8) Uani 1 1 d . . .
N6 N 0.04206(16) 0.69674(16) 0.33923(10) 0.0482(7) Uani 1 1 d . . .
N7 N -0.00533(18) 0.84129(18) 0.34233(12) 0.0588(8) Uani 1 1 d . . .
N8 N 0.12042(16) 0.82661(15) 0.30816(10) 0.0460(6) Uani 1 1 d . . .
N9 N 0.00658(15) 0.50549(16) 0.17810(9) 0.0446(6) Uani 1 1 d . . .
N10 N -0.02215(15) 0.45575(17) 0.10101(10) 0.0481(7) Uani 1 1 d . . .
N11 N 0.54408(15) 0.36097(17) 0.32423(10) 0.0473(7) Uani 1 1 d . . .
N12 N 0.40337(14) 0.37282(15) 0.29835(8) 0.0391(6) Uani 1 1 d . . .
Fe1 Fe 0.08720(3) 0.78994(3) 0.363559(17) 0.04882(15) Uani 1 1 d . . .
Fe2 Fe 0.46093(2) 0.41310(3) 0.349811(15) 0.04080(14) Uani 1 1 d . . .
Zn2 Zn 0.01549(7) 0.80238(7) 0.14984(5) 0.0893(4) Uani 0.50 1 d P . 1
Cl5 Cl 0.0606(4) 0.9252(4) 0.1228(3) 0.120(3) Uani 0.50 1 d P . 1
Cl6 Cl 0.09936(12) 0.73111(13) 0.19026(8) 0.0722(6) Uani 0.50 1 d P . 1
Cl7 Cl -0.0174(2) 0.7500(2) 0.0802(2) 0.135(2) Uani 0.50 1 d P . 1
Cl8 Cl -0.0961(2) 0.8199(2) 0.1758(3) 0.165(3) Uani 0.50 1 d P . 1
Cl17 Cl 0.9860(3) 0.7556(3) 0.05178(18) 0.0631(13) Uani 0.25 1 d P . .
Cl18 Cl 0.9014(5) 0.8240(5) 0.1532(2) 0.0697(17) Uani 0.25 1 d P . .
Cl15 Cl 1.0667(6) 0.9156(7) 0.1345(4) 0.071(3) Uani 0.25 1 d P . .
Zn4 Zn 0.96690(16) 0.85426(12) 0.09858(9) 0.0566(6) Uani 0.25 1 d P . .
Cl16 Cl 0.8851(11) 0.9325(16) 0.0684(7) 0.130(4) Uani 0.13 1 d PU B .
Cl19 Cl 0.9156(11) 0.9381(15) 0.0602(7) 0.130(4) Uani 0.13 1 d PU B 2
Zn3 Zn 0.61893(12) 0.08165(11) 0.30693(6) 0.0640(5) Uani 0.25 1 d PD . .
Cl9 Cl 0.5890(4) -0.03504(19) 0.3244(2) 0.0640(5) Uani 0.13 1 d PDU C 1
Cl10 Cl 0.7048(3) 0.0670(4) 0.26007(17) 0.0987(19) Uani 0.25 1 d PD . 1
Cl11 Cl 0.5059(3) 0.1236(3) 0.2795(2) 0.0939(17) Uani 0.25 1 d PD C 1
Cl12 Cl 0.6691(4) 0.1271(4) 0.36763(18) 0.127(3) Uani 0.25 1 d PD C 1
Cl14 Cl 0.5372(9) -0.0035(8) 0.3275(3) 0.127(3) Uani 0.13 1 d PD C 2
O1W O 0.9424(4) 0.8457(5) 0.1030(3) 0.040(2) Uiso 0.38 1 d P D 2
O4W O 0.9370(3) 0.8498(3) 0.0771(2) 0.0339(13) Uiso 0.38 1 d P E 3
O2W O 0.8427(7) 0.9105(7) 0.0397(4) 0.079(3) Uiso 0.30 1 d P F 3
O3W O 0.8824(11) 0.9508(11) 0.0238(6) 0.089(5) Uiso 0.20 1 d P G 5
O1T O 0.2642(5) 0.3230(6) 0.5210(3) 0.117(3) Uiso 0.50 1 d P H 1
C1T C 0.2309(6) 0.1951(7) 0.5081(4) 0.091(3) Uiso 0.50 1 d P H 1
H1T H 0.2430 0.1866 0.4778 0.110 Uiso 0.50 1 calc PR H 1
H2T H 0.2272 0.1465 0.5230 0.110 Uiso 0.50 1 calc PR H 1
C2T C 0.2912(8) 0.2506(8) 0.5334(5) 0.113(4) Uiso 0.50 1 d P H 1
H3T H 0.2915 0.2436 0.5650 0.136 Uiso 0.50 1 calc PR H 1
H4T H 0.3427 0.2422 0.5242 0.136 Uiso 0.50 1 calc PR H 1
C3T C 0.1846(8) 0.3086(8) 0.5199(5) 0.108(4) Uiso 0.50 1 d P H 1
H5T H 0.1664 0.3215 0.5484 0.129 Uiso 0.50 1 calc PR H 1
H6T H 0.1585 0.3418 0.4981 0.129 Uiso 0.50 1 calc PR H 1
C4T C 0.1657(6) 0.2381(6) 0.5106(4) 0.081(3) Uiso 0.50 1 d P H 1
H7T H 0.1351 0.2362 0.4827 0.098 Uiso 0.50 1 calc PR H 1
H8T H 0.1350 0.2177 0.5332 0.098 Uiso 0.50 1 calc PR H 1
Cl1 Cl 0.36100(5) 0.46738(6) 0.17126(3) 0.0584(2) Uani 1 1 d . . .
Cl2 Cl 0.54532(7) 0.37392(8) 0.15065(5) 0.0905(4) Uani 1 1 d . . .
Cl3 Cl 0.36598(8) 0.28329(7) 0.11225(4) 0.0786(3) Uani 1 1 d . . .
Cl4 Cl 0.42614(7) 0.45639(7) 0.05954(4) 0.0747(3) Uani 1 1 d . . .
Zn1 Zn 0.42383(3) 0.39518(3) 0.124393(18) 0.06460(17) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C6 116.8(4) . . ?
C3 C2 C1 122.2(5) . . ?
C6 C2 C1 120.9(5) . . ?
C2 C3 C4 120.3(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 118.9(5) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 122.2(4) . . ?
N1 C5 C7 114.3(3) . . ?
C4 C5 C7 123.5(4) . . ?
N1 C6 C2 123.9(5) . . ?
N1 C6 H6 118.1 . . ?
C2 C6 H6 118.1 . . ?
C8 C7 N2 122.9(3) . . ?
C8 C7 C5 124.7(3) . . ?
N2 C7 C5 112.5(3) . . ?
C7 C8 C9 119.6(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C10 118.8(4) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C11 C10 C9 117.8(3) . . ?
C11 C10 C13 121.8(3) . . ?
C9 C10 C13 120.3(3) . . ?
N2 C11 C10 124.1(3) . . ?
N2 C11 H11 118.0 . . ?
C10 C11 H11 118.0 . . ?
C17 C13 C14 117.3(3) . . ?
C17 C13 C10 121.7(3) . . ?
C14 C13 C10 120.9(3) . . ?
C15 C14 C13 119.2(3) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 120.2(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
N3 C16 C15 121.2(3) . . ?
N3 C16 C18 114.0(3) . . ?
C15 C16 C18 124.8(3) . . ?
N3 C17 C13 123.2(3) . . ?
N3 C17 H17 118.4 . . ?
C13 C17 H17 118.4 . . ?
N4 C18 C19 122.6(4) . . ?
N4 C18 C16 114.6(3) . . ?
C19 C18 C16 122.8(4) . . ?
C18 C19 C20 116.9(5) . . ?
C18 C19 H19 121.6 . . ?
C20 C19 H19 121.6 . . ?
C21 C20 C19 121.3(5) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 117.4(5) . . ?
C20 C21 C23 122.6(5) . . ?
C22 C21 C23 119.9(5) . . ?
N4 C22 C21 123.7(4) . . ?
N4 C22 H22 118.1 . . ?
C21 C22 H22 118.1 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C29 117.8(4) . . ?
C26 C25 C24 121.2(4) . . ?
C29 C25 C24 121.0(4) . . ?
C25 C26 C27 120.1(4) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C28 119.4(4) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
N5 C28 C27 120.6(4) . . ?
N5 C28 C30 115.4(3) . . ?
C27 C28 C30 123.9(4) . . ?
N5 C29 C25 123.2(4) . . ?
N5 C29 H29 118.4 . . ?
C25 C29 H29 118.4 . . ?
N6 C30 C31 120.3(4) . . ?
N6 C30 C28 114.2(3) . . ?
C31 C30 C28 125.5(4) . . ?
C32 C31 C30 119.6(4) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C33 121.0(4) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C34 C33 C32 116.9(4) . . ?
C34 C33 C46 120.1(4) . . ?
C32 C33 C46 123.0(3) . . ?
N6 C34 C33 122.9(4) . . ?
N6 C34 H34 118.6 . . ?
C33 C34 H34 118.6 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C40 116.4(5) . . ?
C37 C36 C35 122.7(6) . . ?
C40 C36 C35 120.9(6) . . ?
C38 C37 C36 120.2(6) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 120.2(6) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
N7 C39 C38 121.2(5) . . ?
N7 C39 C41 114.8(4) . . ?
C38 C39 C41 124.0(5) . . ?
N7 C40 C36 123.6(5) . . ?
N7 C40 H40 118.2 . . ?
C36 C40 H40 118.2 . . ?
N8 C41 C42 121.2(4) . . ?
N8 C41 C39 113.4(4) . . ?
C42 C41 C39 125.3(4) . . ?
C43 C42 C41 118.7(5) . . ?
C43 C42 H42 120.7 . . ?
C41 C42 H42 120.7 . . ?
C44 C43 C42 119.7(5) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C45 C44 C43 118.6(4) . . ?
C45 C44 C44 120.9(4) . 2 ?
C43 C44 C44 120.5(4) . 2 ?
C44 C45 N8 123.5(3) . . ?
C44 C45 H45 118.3 . . ?
N8 C45 H45 118.3 . . ?
C47 C46 C50 118.1(4) . . ?
C47 C46 C33 120.9(4) . . ?
C50 C46 C33 121.0(3) . . ?
C46 C47 C48 119.6(4) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C49 C48 C47 119.4(4) . . ?
C49 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C48 C49 N9 121.6(4) . . ?
C48 C49 C51 124.9(3) . . ?
N9 C49 C51 113.4(3) . . ?
N9 C50 C46 122.8(3) . . ?
N9 C50 H50 118.6 . . ?
C46 C50 H50 118.6 . . ?
N10 C51 C52 121.9(4) . . ?
N10 C51 C49 114.6(3) . . ?
C52 C51 C49 123.5(4) . . ?
C53 C52 C51 117.8(4) . . ?
C53 C52 H52 121.1 . . ?
C51 C52 H52 121.1 . . ?
C54 C53 C52 121.9(4) . . ?
C54 C53 H53 119.1 . . ?
C52 C53 H53 119.1 . . ?
C53 C54 C55 116.8(4) . . ?
C53 C54 C56 122.1(4) . . ?
C55 C54 C56 121.1(4) . . ?
N10 C55 C54 123.2(4) . . ?
N10 C55 H55 118.4 . . ?
C54 C55 H55 118.4 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C62 C58 C59 117.1(4) . . ?
C62 C58 C57 122.3(5) . . ?
C59 C58 C57 120.5(5) . . ?
C58 C59 C60 120.3(5) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C61 C60 C59 118.3(5) . . ?
C61 C60 H60 120.8 . . ?
C59 C60 H60 120.8 . . ?
N11 C61 C60 121.6(3) . . ?
N11 C61 C63 114.9(3) . . ?
C60 C61 C63 123.5(4) . . ?
N11 C62 C58 124.5(4) . . ?
N11 C62 H62 117.7 . . ?
C58 C62 H62 117.7 . . ?
N12 C63 C64 121.6(3) . . ?
N12 C63 C61 113.9(3) . . ?
C64 C63 C61 124.4(3) . . ?
C65 C64 C63 119.1(3) . . ?
C65 C64 H64 120.4 . . ?
C63 C64 H64 120.4 . . ?
C64 C65 C66 119.4(3) . . ?
C64 C65 H65 120.3 . . ?
C66 C65 H65 120.3 . . ?
C65 C66 C67 119.0(3) . . ?
C65 C66 C66 121.4(3) . 2 ?
C67 C66 C66 119.7(3) . 2 ?
N12 C67 C66 121.9(3) . . ?
N12 C67 H67 119.1 . . ?
C66 C67 H67 119.1 . . ?
N13 C68 C69 175.9(11) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C6 N1 C5 117.9(4) . . ?
C6 N1 Fe1 127.4(3) . . ?
C5 N1 Fe1 114.7(2) . . ?
C11 N2 C7 116.6(3) . . ?
C11 N2 Fe1 128.2(2) . . ?
C7 N2 Fe1 115.1(2) . . ?
C17 N3 C16 118.6(3) . . ?
C17 N3 Fe2 126.7(2) . . ?
C16 N3 Fe2 114.5(2) . . ?
C18 N4 C22 118.0(3) . . ?
C18 N4 Fe2 115.1(2) . . ?
C22 N4 Fe2 126.8(3) . . ?
C28 N5 C29 118.8(3) . . ?
C28 N5 Fe1 113.9(2) . . ?
C29 N5 Fe1 127.1(3) . . ?
C34 N6 C30 119.3(3) . . ?
C34 N6 Fe1 126.9(3) . . ?
C30 N6 Fe1 113.8(2) . . ?
C39 N7 C40 118.4(4) . . ?
C39 N7 Fe1 114.9(3) . . ?
C40 N7 Fe1 126.6(3) . . ?
C41 N8 C45 117.6(3) . . ?
C41 N8 Fe1 115.1(3) . . ?
C45 N8 Fe1 127.2(3) . . ?
C50 N9 C49 118.1(3) . . ?
C50 N9 Fe2 127.5(2) . 2 ?
C49 N9 Fe2 114.4(2) . 2 ?
C51 N10 C55 118.4(3) . . ?
C51 N10 Fe2 115.1(2) . 2 ?
C55 N10 Fe2 126.2(2) . 2 ?
C62 N11 C61 118.1(3) . . ?
C62 N11 Fe2 127.8(3) . . ?
C61 N11 Fe2 114.1(2) . . ?
C63 N12 C67 118.8(3) . . ?
C63 N12 Fe2 114.7(2) . . ?
C67 N12 Fe2 126.5(2) . . ?
N7 Fe1 N2 175.07(13) . . ?
N7 Fe1 N1 95.70(14) . . ?
N2 Fe1 N1 82.39(13) . . ?
N7 Fe1 N8 81.21(13) . . ?
N2 Fe1 N8 94.14(12) . . ?
N1 Fe1 N8 87.16(12) . . ?
N7 Fe1 N5 97.39(14) . . ?
N2 Fe1 N5 87.34(13) . . ?
N1 Fe1 N5 95.95(13) . . ?
N8 Fe1 N5 176.71(13) . . ?
N7 Fe1 N6 87.60(13) . . ?
N2 Fe1 N6 94.44(12) . . ?
N1 Fe1 N6 176.35(14) . . ?
N8 Fe1 N6 94.90(12) . . ?
N5 Fe1 N6 82.05(13) . . ?
N4 Fe2 N11 96.11(13) . . ?
N4 Fe2 N10 94.76(12) . 2 ?
N11 Fe2 N10 96.19(12) . 2 ?
N4 Fe2 N9 174.71(13) . 2 ?
N11 Fe2 N9 88.11(12) . 2 ?
N10 Fe2 N9 81.57(12) 2 2 ?
N4 Fe2 N12 87.99(12) . . ?
N11 Fe2 N12 81.98(11) . . ?
N10 Fe2 N12 176.86(12) 2 . ?
N9 Fe2 N12 95.79(11) 2 . ?
N4 Fe2 N3 81.76(12) . . ?
N11 Fe2 N3 176.38(11) . . ?
N10 Fe2 N3 86.92(12) 2 . ?
N9 Fe2 N3 94.19(12) 2 . ?
N12 Fe2 N3 94.99(11) . . ?
Cl8 Zn2 Cl6 116.6(2) . . ?
Cl8 Zn2 Cl15 109.3(4) . 1_455 ?
Cl8 Zn2 Cl7 102.6(2) . . ?
Cl6 Zn2 Cl7 112.89(11) . . ?
Cl8 Zn2 Cl5 108.3(2) . . ?
Cl6 Zn2 Cl5 117.66(17) . . ?
Cl7 Zn2 Cl5 96.0(2) . . ?
Cl7 Zn4 Cl18 94.8(3) 1_655 . ?
Cl19 Zn4 Cl18 112.6(7) . . ?
Cl16 Zn4 Cl18 96.7(6) . . ?
Cl5 Zn4 Cl18 108.1(4) 1_655 . ?
Cl7 Zn4 Cl15 118.0(3) 1_655 . ?
Cl19 Zn4 Cl15 103.0(7) . . ?
Cl16 Zn4 Cl15 111.7(7) . . ?
Cl5 Zn4 Cl15 10.0(5) 1_655 . ?
Cl18 Zn4 Cl15 100.1(5) . . ?
Cl19 Zn4 Cl17 105.4(8) . . ?
Cl16 Zn4 Cl17 109.9(7) . . ?
Cl18 Zn4 Cl17 114.0(3) . . ?
Cl15 Zn4 Cl17 121.4(4) . . ?
Cl7 Zn4 Cl8 96.6(2) 1_655 1_655 ?
Cl12 Zn3 Cl10 110.9(2) . . ?
Cl12 Zn3 Cl9 103.2(3) . . ?
Cl10 Zn3 Cl9 103.8(3) . . ?
Cl12 Zn3 Cl14 104.0(3) . . ?
Cl10 Zn3 Cl14 127.3(5) . . ?
Cl9 Zn3 Cl14 28.3(5) . . ?
Cl12 Zn3 Cl11 120.0(3) . . ?
Cl10 Zn3 Cl11 115.6(2) . . ?
Cl9 Zn3 Cl11 100.5(2) . . ?
Cl14 Zn3 Cl11 75.7(5) . . ?
Cl10 Cl10 Zn3 158.0(5) 2_655 . ?
C2T O1T C3T 99.0(10) . . ?
C4T C1T C2T 99.1(10) . . ?
C4T C1T H1T 111.9 . . ?
C2T C1T H1T 111.9 . . ?
C4T C1T H2T 111.9 . . ?
C2T C1T H2T 111.9 . . ?
H1T C1T H2T 109.6 . . ?
O1T C2T C1T 103.1(10) . . ?
O1T C2T H3T 111.1 . . ?
C1T C2T H3T 111.1 . . ?
O1T C2T H4T 111.1 . . ?
C1T C2T H4T 111.1 . . ?
H3T C2T H4T 109.1 . . ?
C4T C3T O1T 114.1(12) . . ?
C4T C3T H5T 108.7 . . ?
O1T C3T H5T 108.7 . . ?
C4T C3T H6T 108.7 . . ?
O1T C3T H6T 108.7 . . ?
H5T C3T H6T 107.6 . . ?
C3T C4T C1T 109.6(11) . . ?
C3T C4T H7T 109.8 . . ?
C1T C4T H7T 109.8 . . ?
C3T C4T H8T 109.8 . . ?
C1T C4T H8T 109.8 . . ?
H7T C4T H8T 108.2 . . ?
Cl3 Zn1 Cl2 108.56(5) . . ?
Cl3 Zn1 Cl1 111.47(4) . . ?
Cl2 Zn1 Cl1 110.96(5) . . ?
Cl3 Zn1 Cl4 108.11(5) . . ?
Cl2 Zn1 Cl4 108.46(5) . . ?
Cl1 Zn1 Cl4 109.19(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.533(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.384(8) . ?
C2 C6 1.393(7) . ?
C3 C4 1.388(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(6) . ?
C4 H4 0.9500 . ?
C5 N1 1.357(5) . ?
C5 C7 1.499(5) . ?
C6 N1 1.340(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.363(5) . ?
C7 N2 1.374(4) . ?
C8 C9 1.390(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.402(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(5) . ?
C10 C13 1.475(5) . ?
C11 N2 1.346(4) . ?
C11 H11 0.9500 . ?
C13 C17 1.394(5) . ?
C13 C14 1.397(5) . ?
C14 C15 1.377(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(5) . ?
C15 H15 0.9500 . ?
C16 N3 1.349(4) . ?
C16 C18 1.474(5) . ?
C17 N3 1.344(4) . ?
C17 H17 0.9500 . ?
C18 N4 1.342(5) . ?
C18 C19 1.402(6) . ?
C19 C20 1.407(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.371(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(6) . ?
C21 C23 1.536(8) . ?
C22 N4 1.359(5) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.532(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.367(7) . ?
C25 C29 1.398(6) . ?
C26 C27 1.400(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.401(6) . ?
C27 H27 0.9500 . ?
C28 N5 1.355(5) . ?
C28 C30 1.446(6) . ?
C29 N5 1.356(5) . ?
C29 H29 0.9500 . ?
C30 N6 1.374(5) . ?
C30 C31 1.400(6) . ?
C31 C32 1.367(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.400(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.399(5) . ?
C33 C46 1.479(6) . ?
C34 N6 1.347(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.508(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.393(10) . ?
C36 C40 1.396(7) . ?
C37 C38 1.370(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.396(8) . ?
C38 H38 0.9500 . ?
C39 N7 1.331(6) . ?
C39 C41 1.466(6) . ?
C40 N7 1.367(5) . ?
C40 H40 0.9500 . ?
C41 N8 1.334(5) . ?
C41 C42 1.408(7) . ?
C42 C43 1.374(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.367(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.357(5) . ?
C44 C44 1.501(7) 2 ?
C45 N8 1.361(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.372(6) . ?
C46 C50 1.389(5) . ?
C47 C48 1.404(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.359(6) . ?
C48 H48 0.9500 . ?
C49 N9 1.372(5) . ?
C49 C51 1.469(5) . ?
C50 N9 1.352(4) . ?
C50 H50 0.9500 . ?
C51 N10 1.339(5) . ?
C51 C52 1.402(5) . ?
C52 C53 1.376(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.371(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.391(5) . ?
C54 C56 1.508(6) . ?
C55 N10 1.355(5) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.526(6) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C62 1.372(7) . ?
C58 C59 1.380(8) . ?
C59 C60 1.405(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.384(6) . ?
C60 H60 0.9500 . ?
C61 N11 1.356(5) . ?
C61 C63 1.462(5) . ?
C62 N11 1.341(4) . ?
C62 H62 0.9500 . ?
C63 N12 1.351(4) . ?
C63 C64 1.402(5) . ?
C64 C65 1.381(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.383(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.395(4) . ?
C66 C66 1.494(6) 2 ?
C67 N12 1.356(4) . ?
C67 H67 0.9500 . ?
N13 C68 1.111(12) . ?
C68 C69 1.488(8) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
N1 Fe1 1.963(3) . ?
N2 Fe1 1.958(3) . ?
N3 Fe2 1.982(3) . ?
N4 Fe2 1.961(3) . ?
N5 Fe1 1.972(3) . ?
N6 Fe1 1.976(3) . ?
N7 Fe1 1.957(3) . ?
N8 Fe1 1.971(3) . ?
N9 Fe2 1.971(3) 2 ?
N10 Fe2 1.965(3) 2 ?
N11 Fe2 1.963(3) . ?
N12 Fe2 1.972(3) . ?
Fe2 N10 1.965(3) 2 ?
Fe2 N9 1.971(3) 2 ?
Zn2 Cl8 2.217(5) . ?
Zn2 Cl6 2.271(3) . ?
Zn2 Cl7 2.390(5) . ?
Zn2 Cl5 2.503(9) . ?
Cl5 Zn4 2.184(8) 1_455 ?
Cl7 Zn4 1.975(4) 1_455 ?
Cl17 Zn4 2.326(6) . ?
Cl18 Zn4 2.193(8) . ?
Cl15 Zn2 2.284(14) 1_655 ?
Cl15 Zn4 2.305(10) . ?
Zn4 Cl7 1.975(4) 1_655 ?
Zn4 Cl19 2.08(2) . ?
Zn4 Cl16 2.18(2) . ?
Zn4 Cl5 2.184(8) 1_655 ?
Zn4 Cl8 2.788(9) 1_655 ?
Zn3 Cl12 2.184(5) . ?
Zn3 Cl10 2.200(5) . ?
Zn3 Cl9 2.2293(10) . ?
Zn3 Cl14 2.2302(10) . ?
Zn3 Cl11 2.254(6) . ?
Cl10 Cl10 1.765(10) 2_655 ?
O1T C2T 1.424(16) . ?
O1T C3T 1.436(16) . ?
C1T C4T 1.399(15) . ?
C1T C2T 1.621(18) . ?
C1T H1T 0.9900 . ?
C1T H2T 0.9900 . ?
C2T H3T 0.9900 . ?
C2T H4T 0.9900 . ?
C3T C4T 1.330(15) . ?
C3T H5T 0.9900 . ?
C3T H6T 0.9900 . ?
C4T H7T 0.9900 . ?
C4T H8T 0.9900 . ?
Cl1 Zn1 2.2951(10) . ?
Cl2 Zn1 2.2854(13) . ?
Cl3 Zn1 2.2689(14) . ?
Cl4 Zn1 2.2957(13) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C2 C3 C4 -2.2(8) . . . . ?
C1 C2 C3 C4 -178.6(5) . . . . ?
C2 C3 C4 C5 -0.2(8) . . . . ?
C3 C4 C5 N1 2.2(7) . . . . ?
C3 C4 C5 C7 -176.0(4) . . . . ?
C3 C2 C6 N1 2.9(8) . . . . ?
C1 C2 C6 N1 179.4(5) . . . . ?
N1 C5 C7 C8 179.8(3) . . . . ?
C4 C5 C7 C8 -1.9(6) . . . . ?
N1 C5 C7 N2 -1.0(4) . . . . ?
C4 C5 C7 N2 177.3(4) . . . . ?
N2 C7 C8 C9 -3.5(6) . . . . ?
C5 C7 C8 C9 175.7(3) . . . . ?
C7 C8 C9 C10 -1.7(5) . . . . ?
C8 C9 C10 C11 4.6(5) . . . . ?
C8 C9 C10 C13 -172.0(3) . . . . ?
C9 C10 C11 N2 -2.6(5) . . . . ?
C13 C10 C11 N2 173.9(3) . . . . ?
C11 C10 C13 C17 131.4(3) . . . . ?
C9 C10 C13 C17 -52.1(4) . . . . ?
C11 C10 C13 C14 -51.2(4) . . . . ?
C9 C10 C13 C14 125.3(4) . . . . ?
C17 C13 C14 C15 3.1(5) . . . . ?
C10 C13 C14 C15 -174.4(3) . . . . ?
C13 C14 C15 C16 -0.7(5) . . . . ?
C14 C15 C16 N3 -2.8(5) . . . . ?
C14 C15 C16 C18 176.9(3) . . . . ?
C14 C13 C17 N3 -2.2(5) . . . . ?
C10 C13 C17 N3 175.3(3) . . . . ?
N3 C16 C18 N4 2.8(4) . . . . ?
C15 C16 C18 N4 -176.9(3) . . . . ?
N3 C16 C18 C19 -178.7(4) . . . . ?
C15 C16 C18 C19 1.6(6) . . . . ?
N4 C18 C19 C20 1.4(8) . . . . ?
C16 C18 C19 C20 -176.9(5) . . . . ?
C18 C19 C20 C21 -3.2(10) . . . . ?
C19 C20 C21 C22 3.0(11) . . . . ?
C19 C20 C21 C23 -178.2(7) . . . . ?
C20 C21 C22 N4 -1.0(9) . . . . ?
C23 C21 C22 N4 -179.9(6) . . . . ?
C29 C25 C26 C27 0.3(8) . . . . ?
C24 C25 C26 C27 179.7(5) . . . . ?
C25 C26 C27 C28 -1.1(8) . . . . ?
C26 C27 C28 N5 2.9(7) . . . . ?
C26 C27 C28 C30 -179.5(4) . . . . ?
C26 C25 C29 N5 -1.2(8) . . . . ?
C24 C25 C29 N5 179.4(5) . . . . ?
N5 C28 C30 N6 1.4(5) . . . . ?
C27 C28 C30 N6 -176.3(4) . . . . ?
N5 C28 C30 C31 -176.7(4) . . . . ?
C27 C28 C30 C31 5.6(7) . . . . ?
N6 C30 C31 C32 -1.7(6) . . . . ?
C28 C30 C31 C32 176.3(4) . . . . ?
C30 C31 C32 C33 -1.1(6) . . . . ?
C31 C32 C33 C34 3.3(6) . . . . ?
C31 C32 C33 C46 -175.8(4) . . . . ?
C32 C33 C34 N6 -2.8(5) . . . . ?
C46 C33 C34 N6 176.3(3) . . . . ?
C40 C36 C37 C38 -4.3(13) . . . . ?
C35 C36 C37 C38 177.2(9) . . . . ?
C36 C37 C38 C39 2.6(16) . . . . ?
C37 C38 C39 N7 0.8(14) . . . . ?
C37 C38 C39 C41 -178.7(8) . . . . ?
C37 C36 C40 N7 2.8(9) . . . . ?
C35 C36 C40 N7 -178.6(5) . . . . ?
N7 C39 C41 N8 1.7(7) . . . . ?
C38 C39 C41 N8 -178.8(7) . . . . ?
N7 C39 C41 C42 -179.7(7) . . . . ?
C38 C39 C41 C42 -0.1(12) . . . . ?
N8 C41 C42 C43 -9.1(13) . . . . ?
C39 C41 C42 C43 172.4(8) . . . . ?
C41 C42 C43 C44 3.9(14) . . . . ?
C42 C43 C44 C45 3.2(11) . . . . ?
C42 C43 C44 C44 -177.5(7) . . . 2 ?
C43 C44 C45 N8 -6.0(7) . . . . ?
C44 C44 C45 N8 174.7(3) 2 . . . ?
C34 C33 C46 C47 -49.5(6) . . . . ?
C32 C33 C46 C47 129.5(5) . . . . ?
C34 C33 C46 C50 130.5(4) . . . . ?
C32 C33 C46 C50 -50.4(5) . . . . ?
C50 C46 C47 C48 6.0(8) . . . . ?
C33 C46 C47 C48 -174.0(5) . . . . ?
C46 C47 C48 C49 -5.1(9) . . . . ?
C47 C48 C49 N9 0.7(9) . . . . ?
C47 C48 C49 C51 177.4(5) . . . . ?
C47 C46 C50 N9 -2.7(6) . . . . ?
C33 C46 C50 N9 177.2(3) . . . . ?
C48 C49 C51 N10 -175.0(5) . . . . ?
N9 C49 C51 N10 2.0(5) . . . . ?
C48 C49 C51 C52 3.7(8) . . . . ?
N9 C49 C51 C52 -179.4(4) . . . . ?
N10 C51 C52 C53 2.5(8) . . . . ?
C49 C51 C52 C53 -176.0(5) . . . . ?
C51 C52 C53 C54 -2.1(9) . . . . ?
C52 C53 C54 C55 1.0(9) . . . . ?
C52 C53 C54 C56 179.8(6) . . . . ?
C53 C54 C55 N10 -0.1(7) . . . . ?
C56 C54 C55 N10 -178.9(4) . . . . ?
C62 C58 C59 C60 1.3(9) . . . . ?
C57 C58 C59 C60 176.9(6) . . . . ?
C58 C59 C60 C61 -2.9(9) . . . . ?
C59 C60 C61 N11 3.6(8) . . . . ?
C59 C60 C61 C63 -175.1(5) . . . . ?
C59 C58 C62 N11 -0.3(8) . . . . ?
C57 C58 C62 N11 -175.9(5) . . . . ?
N11 C61 C63 N12 1.3(5) . . . . ?
C60 C61 C63 N12 -180.0(4) . . . . ?
N11 C61 C63 C64 -175.4(3) . . . . ?
C60 C61 C63 C64 3.4(7) . . . . ?
N12 C63 C64 C65 -0.9(6) . . . . ?
C61 C63 C64 C65 175.5(4) . . . . ?
C63 C64 C65 C66 -3.5(6) . . . . ?
C64 C65 C66 C67 5.4(5) . . . . ?
C64 C65 C66 C66 -174.2(3) . . . 2 ?
C65 C66 C67 N12 -3.1(5) . . . . ?
C66 C66 C67 N12 176.5(2) 2 . . . ?
C2 C6 N1 C5 -1.0(6) . . . . ?
C2 C6 N1 Fe1 -177.2(4) . . . . ?
C4 C5 N1 C6 -1.6(6) . . . . ?
C7 C5 N1 C6 176.7(3) . . . . ?
C4 C5 N1 Fe1 175.1(3) . . . . ?
C7 C5 N1 Fe1 -6.6(4) . . . . ?
C10 C11 N2 C7 -2.3(5) . . . . ?
C10 C11 N2 Fe1 175.5(2) . . . . ?
C8 C7 N2 C11 5.5(5) . . . . ?
C5 C7 N2 C11 -173.8(3) . . . . ?
C8 C7 N2 Fe1 -172.6(3) . . . . ?
C5 C7 N2 Fe1 8.1(3) . . . . ?
C13 C17 N3 C16 -1.2(4) . . . . ?
C13 C17 N3 Fe2 -175.9(2) . . . . ?
C15 C16 N3 C17 3.8(5) . . . . ?
C18 C16 N3 C17 -175.9(3) . . . . ?
C15 C16 N3 Fe2 179.1(3) . . . . ?
C18 C16 N3 Fe2 -0.6(4) . . . . ?
C19 C18 N4 C22 0.4(6) . . . . ?
C16 C18 N4 C22 178.9(3) . . . . ?
C19 C18 N4 Fe2 177.9(4) . . . . ?
C16 C18 N4 Fe2 -3.6(4) . . . . ?
C21 C22 N4 C18 -0.6(6) . . . . ?
C21 C22 N4 Fe2 -177.8(4) . . . . ?
C27 C28 N5 C29 -3.7(6) . . . . ?
C30 C28 N5 C29 178.5(4) . . . . ?
C27 C28 N5 Fe1 171.1(3) . . . . ?
C30 C28 N5 Fe1 -6.6(5) . . . . ?
C25 C29 N5 C28 2.9(7) . . . . ?
C25 C29 N5 Fe1 -171.2(4) . . . . ?
C33 C34 N6 C30 0.2(5) . . . . ?
C33 C34 N6 Fe1 179.5(3) . . . . ?
C31 C30 N6 C34 2.2(5) . . . . ?
C28 C30 N6 C34 -176.0(3) . . . . ?
C31 C30 N6 Fe1 -177.3(3) . . . . ?
C28 C30 N6 Fe1 4.5(4) . . . . ?
C38 C39 N7 C40 -2.3(9) . . . . ?
C41 C39 N7 C40 177.3(5) . . . . ?
C38 C39 N7 Fe1 173.9(6) . . . . ?
C41 C39 N7 Fe1 -6.6(6) . . . . ?
C36 C40 N7 C39 0.4(7) . . . . ?
C36 C40 N7 Fe1 -175.2(4) . . . . ?
C42 C41 N8 C45 6.6(8) . . . . ?
C39 C41 N8 C45 -174.7(4) . . . . ?
C42 C41 N8 Fe1 -174.7(6) . . . . ?
C39 C41 N8 Fe1 4.0(6) . . . . ?
C44 C45 N8 C41 1.0(6) . . . . ?
C44 C45 N8 Fe1 -177.6(3) . . . . ?
C46 C50 N9 C49 -1.6(5) . . . . ?
C46 C50 N9 Fe2 178.4(3) . . . 2 ?
C48 C49 N9 C50 2.6(6) . . . . ?
C51 C49 N9 C50 -174.5(3) . . . . ?
C48 C49 N9 Fe2 -177.3(4) . . . 2 ?
C51 C49 N9 Fe2 5.6(4) . . . 2 ?
C52 C51 N10 C55 -1.7(6) . . . . ?
C49 C51 N10 C55 176.9(4) . . . . ?
C52 C51 N10 Fe2 172.6(4) . . . 2 ?
C49 C51 N10 Fe2 -8.7(5) . . . 2 ?
C54 C55 N10 C51 0.5(6) . . . . ?
C54 C55 N10 Fe2 -173.2(3) . . . 2 ?
C58 C62 N11 C61 1.0(6) . . . . ?
C58 C62 N11 Fe2 -177.0(4) . . . . ?
C60 C61 N11 C62 -2.7(6) . . . . ?
C63 C61 N11 C62 176.1(3) . . . . ?
C60 C61 N11 Fe2 175.6(4) . . . . ?
C63 C61 N11 Fe2 -5.6(4) . . . . ?
C64 C63 N12 C67 3.3(5) . . . . ?
C61 C63 N12 C67 -173.5(3) . . . . ?
C64 C63 N12 Fe2 -179.5(3) . . . . ?
C61 C63 N12 Fe2 3.7(4) . . . . ?
C66 C67 N12 C63 -1.2(5) . . . . ?
C66 C67 N12 Fe2 -178.1(2) . . . . ?
C39 N7 Fe1 N1 93.0(4) . . . . ?
C40 N7 Fe1 N1 -91.2(4) . . . . ?
C39 N7 Fe1 N8 6.8(4) . . . . ?
C40 N7 Fe1 N8 -177.4(4) . . . . ?
C39 N7 Fe1 N5 -170.2(4) . . . . ?
C40 N7 Fe1 N5 5.6(4) . . . . ?
C39 N7 Fe1 N6 -88.5(4) . . . . ?
C40 N7 Fe1 N6 87.2(4) . . . . ?
C11 N2 Fe1 N1 172.9(3) . . . . ?
C7 N2 Fe1 N1 -9.3(2) . . . . ?
C11 N2 Fe1 N8 -100.5(3) . . . . ?
C7 N2 Fe1 N8 77.3(2) . . . . ?
C11 N2 Fe1 N5 76.5(3) . . . . ?
C7 N2 Fe1 N5 -105.7(2) . . . . ?
C11 N2 Fe1 N6 -5.3(3) . . . . ?
C7 N2 Fe1 N6 172.5(2) . . . . ?
C6 N1 Fe1 N7 9.6(4) . . . . ?
C5 N1 Fe1 N7 -166.8(3) . . . . ?
C6 N1 Fe1 N2 -175.0(4) . . . . ?
C5 N1 Fe1 N2 8.7(3) . . . . ?
C6 N1 Fe1 N8 90.4(3) . . . . ?
C5 N1 Fe1 N8 -85.9(3) . . . . ?
C6 N1 Fe1 N5 -88.5(4) . . . . ?
C5 N1 Fe1 N5 95.2(3) . . . . ?
C41 N8 Fe1 N7 -5.9(3) . . . . ?
C45 N8 Fe1 N7 172.7(3) . . . . ?
C41 N8 Fe1 N2 175.8(3) . . . . ?
C45 N8 Fe1 N2 -5.7(3) . . . . ?
C41 N8 Fe1 N1 -102.1(3) . . . . ?
C45 N8 Fe1 N1 76.5(3) . . . . ?
C41 N8 Fe1 N6 80.9(3) . . . . ?
C45 N8 Fe1 N6 -100.5(3) . . . . ?
C28 N5 Fe1 N7 93.6(3) . . . . ?
C29 N5 Fe1 N7 -92.1(4) . . . . ?
C28 N5 Fe1 N2 -87.8(3) . . . . ?
C29 N5 Fe1 N2 86.6(4) . . . . ?
C28 N5 Fe1 N1 -169.9(3) . . . . ?
C29 N5 Fe1 N1 4.5(4) . . . . ?
C28 N5 Fe1 N6 7.1(3) . . . . ?
C29 N5 Fe1 N6 -178.6(4) . . . . ?
C34 N6 Fe1 N7 76.5(3) . . . . ?
C30 N6 Fe1 N7 -104.1(3) . . . . ?
C34 N6 Fe1 N2 -99.0(3) . . . . ?
C30 N6 Fe1 N2 80.4(3) . . . . ?
C34 N6 Fe1 N8 -4.4(3) . . . . ?
C30 N6 Fe1 N8 174.9(2) . . . . ?
C34 N6 Fe1 N5 174.3(3) . . . . ?
C30 N6 Fe1 N5 -6.3(3) . . . . ?
C18 N4 Fe2 N11 -174.5(3) . . . . ?
C22 N4 Fe2 N11 2.8(3) . . . . ?
C18 N4 Fe2 N10 88.8(3) . . . 2 ?
C22 N4 Fe2 N10 -94.0(3) . . . 2 ?
C18 N4 Fe2 N12 -92.7(3) . . . . ?
C22 N4 Fe2 N12 84.5(3) . . . . ?
C18 N4 Fe2 N3 2.6(3) . . . . ?
C22 N4 Fe2 N3 179.8(3) . . . . ?
C62 N11 Fe2 N4 -88.9(3) . . . . ?
C61 N11 Fe2 N4 93.1(3) . . . . ?
C62 N11 Fe2 N10 6.6(3) . . . 2 ?
C61 N11 Fe2 N10 -171.4(3) . . . 2 ?
C62 N11 Fe2 N9 87.9(3) . . . 2 ?
C61 N11 Fe2 N9 -90.1(3) . . . 2 ?
C62 N11 Fe2 N12 -176.0(3) . . . . ?
C61 N11 Fe2 N12 6.0(3) . . . . ?
C63 N12 Fe2 N4 -101.8(2) . . . . ?
C67 N12 Fe2 N4 75.2(3) . . . . ?
C63 N12 Fe2 N11 -5.3(2) . . . . ?
C67 N12 Fe2 N11 171.7(3) . . . . ?
C63 N12 Fe2 N9 81.9(2) . . . 2 ?
C67 N12 Fe2 N9 -101.0(3) . . . 2 ?
C63 N12 Fe2 N3 176.7(2) . . . . ?
C67 N12 Fe2 N3 -6.3(3) . . . . ?
C17 N3 Fe2 N4 173.9(3) . . . . ?
C16 N3 Fe2 N4 -1.0(2) . . . . ?
C17 N3 Fe2 N10 78.6(3) . . . 2 ?
C16 N3 Fe2 N10 -96.3(2) . . . 2 ?
C17 N3 Fe2 N9 -2.7(3) . . . 2 ?
C16 N3 Fe2 N9 -177.6(2) . . . 2 ?
C17 N3 Fe2 N12 -98.9(3) . . . . ?
C16 N3 Fe2 N12 86.2(2) . . . . ?
Zn4 Zn2 Cl5 Cl15 167(4) 1_455 . . 1_455 ?
Cl18 Zn2 Cl5 Cl15 116(4) 1_455 . . 1_455 ?
Cl8 Zn2 Cl5 Cl15 98(4) . . . 1_455 ?
Cl6 Zn2 Cl5 Cl15 -36(4) . . . 1_455 ?
Cl7 Zn2 Cl5 Cl15 -156(4) . . . 1_455 ?
Cl18 Zn2 Cl5 Zn4 -50.6(3) 1_455 . . 1_455 ?
Cl8 Zn2 Cl5 Zn4 -68.2(3) . . . 1_455 ?
Cl6 Zn2 Cl5 Zn4 156.93(15) . . . 1_455 ?
Cl15 Zn2 Cl5 Zn4 -167(4) 1_455 . . 1_455 ?
Cl7 Zn2 Cl5 Zn4 37.2(2) . . . 1_455 ?
Zn4 Zn2 Cl7 Cl17 50.5(9) 1_455 . . 1_455 ?
Cl18 Zn2 Cl7 Cl17 111.7(10) 1_455 . . 1_455 ?
Cl8 Zn2 Cl7 Cl17 121.3(10) . . . 1_455 ?
Cl6 Zn2 Cl7 Cl17 -112.4(9) . . . 1_455 ?
Cl15 Zn2 Cl7 Cl17 7.6(10) 1_455 . . 1_455 ?
Cl5 Zn2 Cl7 Cl17 11.0(10) . . . 1_455 ?
Cl18 Zn2 Cl7 Zn4 61.2(3) 1_455 . . 1_455 ?
Cl8 Zn2 Cl7 Zn4 70.8(2) . . . 1_455 ?
Cl6 Zn2 Cl7 Zn4 -162.93(16) . . . 1_455 ?
Cl15 Zn2 Cl7 Zn4 -42.9(3) 1_455 . . 1_455 ?
Cl5 Zn2 Cl7 Zn4 -39.5(2) . . . 1_455 ?
Zn4 Zn2 Cl8 Cl18 17.7(10) 1_455 . . 1_455 ?
Cl6 Zn2 Cl8 Cl18 -155.4(10) . . . 1_455 ?
Cl15 Zn2 Cl8 Cl18 77.9(11) 1_455 . . 1_455 ?
Cl7 Zn2 Cl8 Cl18 -31.5(11) . . . 1_455 ?
Cl5 Zn2 Cl8 Cl18 69.2(11) . . . 1_455 ?
Cl18 Zn2 Cl8 Zn4 -17.7(10) 1_455 . . 1_455 ?
Cl6 Zn2 Cl8 Zn4 -173.01(14) . . . 1_455 ?
Cl15 Zn2 Cl8 Zn4 60.2(3) 1_455 . . 1_455 ?
Cl7 Zn2 Cl8 Zn4 -49.17(14) . . . 1_455 ?
Cl5 Zn2 Cl8 Zn4 51.5(2) . . . 1_455 ?
Cl8 Cl18 Zn4 Cl7 101.8(19) 1_655 . . 1_655 ?
Zn2 Cl18 Zn4 Cl7 68.44(19) 1_655 . . 1_655 ?
Cl8 Cl18 Zn4 Zn2 33.4(18) 1_655 . . 1_655 ?
Cl8 Cl18 Zn4 Cl19 -127(2) 1_655 . . . ?
Zn2 Cl18 Zn4 Cl19 -159.9(8) 1_655 . . . ?
Cl8 Cl18 Zn4 Cl16 -131(2) 1_655 . . . ?
Zn2 Cl18 Zn4 Cl16 -164.7(7) 1_655 . . . ?
Cl8 Cl18 Zn4 Cl5 -24.0(19) 1_655 . . 1_655 ?
Zn2 Cl18 Zn4 Cl5 -57.3(3) 1_655 . . 1_655 ?
Cl8 Cl18 Zn4 Cl15 -17.8(19) 1_655 . . . ?
Zn2 Cl18 Zn4 Cl15 -51.1(3) 1_655 . . . ?
Cl8 Cl18 Zn4 Cl17 113.5(19) 1_655 . . . ?
Zn2 Cl18 Zn4 Cl17 80.1(3) 1_655 . . . ?
Zn2 Cl18 Zn4 Cl8 -33.4(18) 1_655 . . 1_655 ?
Cl5 Cl15 Zn4 Cl7 115(3) 1_655 . . 1_655 ?
Zn2 Cl15 Zn4 Cl7 -52.8(4) 1_655 . . 1_655 ?
Cl5 Cl15 Zn4 Zn2 168(3) 1_655 . . 1_655 ?
Cl5 Cl15 Zn4 Cl19 -27(3) 1_655 . . . ?
Zn2 Cl15 Zn4 Cl19 164.5(7) 1_655 . . . ?
Cl5 Cl15 Zn4 Cl16 -42(3) 1_655 . . . ?
Zn2 Cl15 Zn4 Cl16 149.7(7) 1_655 . . . ?
Zn2 Cl15 Zn4 Cl5 -168(3) 1_655 . . 1_655 ?
Cl5 Cl15 Zn4 Cl18 -144(3) 1_655 . . . ?
Zn2 Cl15 Zn4 Cl18 48.2(3) 1_655 . . . ?
Cl5 Cl15 Zn4 Cl17 90(3) 1_655 . . . ?
Zn2 Cl15 Zn4 Cl17 -78.1(4) 1_655 . . . ?
Cl5 Cl15 Zn4 Cl8 -146(3) 1_655 . . 1_655 ?
Zn2 Cl15 Zn4 Cl8 45.6(2) 1_655 . . 1_655 ?
Cl7 Cl17 Zn4 Zn2 25.9(6) 1_655 . . 1_655 ?
Cl7 Cl17 Zn4 Cl19 -156.3(8) 1_655 . . . ?
Cl7 Cl17 Zn4 Cl16 -139.5(8) 1_655 . . . ?
Cl7 Cl17 Zn4 Cl5 99.2(7) 1_655 . . 1_655 ?
Cl7 Cl17 Zn4 Cl18 -32.3(7) 1_655 . . . ?
Cl7 Cl17 Zn4 Cl15 87.5(7) 1_655 . . . ?
Cl7 Cl17 Zn4 Cl8 -23.2(7) 1_655 . . 1_655 ?
Cl7 Zn4 Cl16 Cl19 -95(5) 1_655 . . . ?
Zn2 Zn4 Cl16 Cl19 135(4) 1_655 . . . ?
Cl5 Zn4 Cl16 Cl19 54(5) 1_655 . . . ?
Cl18 Zn4 Cl16 Cl19 164(4) . . . . ?
Cl15 Zn4 Cl16 Cl19 61(5) . . . . ?
Cl17 Zn4 Cl16 Cl19 -77(5) . . . . ?
Cl8 Zn4 Cl16 Cl19 158(4) 1_655 . . . ?
Cl7 Zn4 Cl19 Cl16 97(5) 1_655 . . . ?
Zn2 Zn4 Cl19 Cl16 -78(5) 1_655 . . . ?
Cl5 Zn4 Cl19 Cl16 -128(5) 1_655 . . . ?
Cl18 Zn4 Cl19 Cl16 -17(5) . . . . ?
Cl15 Zn4 Cl19 Cl16 -124(4) . . . . ?
Cl17 Zn4 Cl19 Cl16 108(4) . . . . ?
Cl8 Zn4 Cl19 Cl16 -25(5) 1_655 . . . ?
Cl12 Zn3 Cl10 Cl10 3.5(9) . . . 2_655 ?
Cl9 Zn3 Cl10 Cl10 -106.7(7) . . . 2_655 ?
Cl14 Zn3 Cl10 Cl10 -124.4(8) . . . 2_655 ?
Cl11 Zn3 Cl10 Cl10 144.4(7) . . . 2_655 ?
C3T O1T C2T C1T 36.6(12) . . . . ?
C4T C1T C2T O1T -35.2(13) . . . . ?
C2T O1T C3T C4T -28.7(15) . . . . ?
O1T C3T C4T C1T 5.2(16) . . . . ?
C2T C1T C4T C3T 17.8(14) . . . . ?
