#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:18:08 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179321 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/18/4321835.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_4321835
loop_
_publ_author_name
'Noëlle Ehlinger'
'W. Robert Scheidt'
_publ_section_title
;
 Structure and Apparent Reactivity of the π-Cation Radical Derivatives of
 Zinc and Copper 5,10,15,20-Tetra(2,6-dichlorophenyl)porphyrinate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1316
_journal_page_last               1321
_journal_paper_doi               10.1021/ic981041n
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C57 H56 Cl11 N4 O4 Zn'
_chemical_formula_weight         1316.38
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 98.281(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.516(2)
_cell_length_b                   21.327(3)
_cell_length_c                   22.764(3)
_cell_measurement_temperature    130(2)
_cell_volume                     6013.0(15)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        'MADNES (Messerschmitt & Pflugrath, 1987)'
_computing_molecular_graphics    'ORTEPIII (Burnett, Johnson, 1996)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.432
_diffrn_measured_fraction_theta_max 0.432
_diffrn_measurement_device_type  'Enraf-Nonius FAST area-detector'
_diffrn_measurement_method       'ellipsoid-mask fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_av_sigmaI/netI    0.0698
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19947
_diffrn_reflns_theta_full        29.48
_diffrn_reflns_theta_max         29.48
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        'no measurable crystal decay'
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2700
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.31(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         10675
_refine_ls_number_restraints     207
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0742
_refine_ls_shift/su_max          0.062
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0976P)²+36.5316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1834
_refine_ls_wR_factor_ref         0.2033
_reflns_number_gt                8456
_reflns_number_total             10675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic981041n_1.cif
_cod_data_source_block           sd:ZnTCl2PPOClO3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0976P)^2^+36.5316P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0976P)^2^+36.5316P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6012.8(16)
_cod_database_code               4321835
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.10638(6) 0.42156(3) 0.45671(4) 0.02071(18) Uani 1 d . . .
Cl1 Cl 0.0003(3) 0.35216(15) 0.21573(14) 0.0691(9) Uani 1 d . . .
Cl2 Cl -0.12543(19) 0.20957(10) 0.38911(11) 0.0385(5) Uani 1 d . . .
Cl3 Cl 0.35288(19) 0.20710(10) 0.53017(12) 0.0391(5) Uani 1 d . . .
Cl4 Cl 0.1191(2) 0.44466(13) 0.70378(12) 0.0538(6) Uani 1 d . . .
Cl5 Cl 0.3626(3) 0.59702(13) 0.58517(14) 0.0620(8) Uani 1 d . . .
Cl6 Cl 0.50576(16) 0.39129(10) 0.40173(12) 0.0404(5) Uani 1 d . . .
Cl7 Cl -0.30198(18) 0.43246(11) 0.54040(14) 0.0481(6) Uani 1 d . . .
Cl8 Cl -0.1829(2) 0.60427(11) 0.38764(15) 0.0564(7) Uani 1 d . . .
N1 N -0.0512(5) 0.4082(3) 0.4116(3) 0.0218(13) Uani 1 d . . .
N2 N 0.1530(5) 0.3430(3) 0.4122(3) 0.0224(13) Uani 1 d . . .
N3 N 0.2441(5) 0.4122(3) 0.5185(3) 0.0228(13) Uani 1 d . . .
N4 N 0.0401(5) 0.4767(3) 0.5169(3) 0.0213(12) Uani 1 d . . .
C(A1 C -0.1404(6) 0.4440(3) 0.4183(4) 0.0267(16) Uani 1 d . . .
C(A2 C -0.0821(6) 0.3677(3) 0.3648(4) 0.0234(15) Uani 1 d . . .
C(A3 C 0.0950(6) 0.3118(3) 0.3656(3) 0.0223(14) Uani 1 d . . .
C(A4 C 0.2537(6) 0.3168(3) 0.4200(4) 0.0268(16) Uani 1 d . . .
C(A5 C 0.3305(5) 0.3757(3) 0.5130(4) 0.0230(15) Uani 1 d . . .
C(A6 C 0.2706(6) 0.4470(3) 0.5700(3) 0.0243(15) Uani 1 d . . .
C(A7 C 0.0954(6) 0.5053(3) 0.5663(3) 0.0243(15) Uani 1 d . . .
C(A8 C -0.0621(6) 0.5030(3) 0.5098(4) 0.0236(15) Uani 1 d . . .
C(B1 C -0.2305(6) 0.4262(4) 0.3737(4) 0.0300(17) Uani 1 d . . .
H(B1 H -0.3009 0.4439 0.3682 0.036 Uiso 1 calc R . .
C(B2 C -0.1938(7) 0.3791(4) 0.3413(4) 0.033(2) Uani 1 d . . .
H(B2 H -0.2345 0.3577 0.3089 0.040 Uiso 1 calc R . .
C(B3 C 0.1631(6) 0.2658(3) 0.3414(4) 0.0287(17) Uani 1 d . . .
H(B3 H 0.1420 0.2383 0.3089 0.034 Uiso 1 calc R . .
C(B4 C 0.2617(7) 0.2697(4) 0.3739(4) 0.0301(17) Uani 1 d . . .
H(B4 H 0.3241 0.2465 0.3682 0.036 Uiso 1 calc R . .
C(B5 C 0.4161(6) 0.3848(4) 0.5625(4) 0.0279(17) Uani 1 d . . .
H(B5 H 0.4837 0.3638 0.5692 0.034 Uiso 1 calc R . .
C(B6 C 0.3787(6) 0.4305(4) 0.5978(4) 0.0307(17) Uani 1 d . . .
H(B6 H 0.4165 0.4477 0.6334 0.037 Uiso 1 calc R . .
C(B7 C 0.0272(7) 0.5502(3) 0.5907(4) 0.0300(17) Uani 1 d . . .
H(B7 H 0.0476 0.5764 0.6242 0.036 Uiso 1 calc R . .
C(B8 C -0.0708(6) 0.5481(4) 0.5571(4) 0.0275(16) Uani 1 d . . .
H(B8 H -0.1330 0.5714 0.5631 0.033 Uiso 1 calc R . .
C(M1 C -0.0160(6) 0.3219(3) 0.3442(3) 0.0225(14) Uani 1 d . . .
C(M2 C 0.3366(6) 0.3318(3) 0.4657(4) 0.0241(15) Uani 1 d . . .
C(M3 C 0.2024(7) 0.4899(3) 0.5921(4) 0.0278(16) Uani 1 d . . .
C(M4 C -0.1457(6) 0.4886(3) 0.4642(4) 0.0289(17) Uani 1 d . . .
C1 C -0.0679(6) 0.2773(4) 0.2981(4) 0.0256(15) Uani 1 d . . .
C2 C -0.0651(9) 0.2868(4) 0.2366(4) 0.043(2) Uani 1 d . . .
C3 C -0.1150(8) 0.2441(5) 0.1944(4) 0.048(2) Uani 1 d . . .
H3 H -0.1137 0.2511 0.1533 0.057 Uiso 1 calc R . .
C4 C -0.1660(8) 0.1918(5) 0.2131(5) 0.045(2) Uani 1 d . . .
H4 H -0.1997 0.1631 0.1843 0.054 Uiso 1 calc R . .
C5 C -0.1693(7) 0.1800(4) 0.2719(5) 0.040(2) Uani 1 d . . .
H5 H -0.2038 0.1434 0.2839 0.048 Uiso 1 calc R . .
C6 C -0.1210(6) 0.2227(4) 0.3138(4) 0.0287(17) Uani 1 d . . .
C7 C 0.4418(6) 0.2961(3) 0.4673(4) 0.0271(16) Uani 1 d . . .
C8 C 0.4556(7) 0.2369(3) 0.4942(4) 0.0334(18) Uani 1 d . . .
C9 C 0.5511(7) 0.2030(4) 0.4943(4) 0.038(2) Uani 1 d . . .
H9 H 0.5609 0.1639 0.5144 0.046 Uiso 1 calc R . .
C10 C 0.6317(7) 0.2273(4) 0.4647(5) 0.043(2) Uani 1 d . . .
H10 H 0.6949 0.2034 0.4622 0.052 Uiso 1 calc R . .
C11 C 0.6202(7) 0.2861(4) 0.4388(4) 0.037(2) Uani 1 d . . .
H11 H 0.6779 0.3038 0.4214 0.045 Uiso 1 calc R . .
C12 C 0.5254(6) 0.3191(3) 0.4382(4) 0.0288(16) Uani 1 d . . .
C13 C 0.2431(7) 0.5234(4) 0.6492(4) 0.0321(17) Uani 1 d . . .
C14 C 0.2071(8) 0.5074(4) 0.7022(4) 0.037(2) Uani 1 d . . .
C15 C 0.2390(10) 0.5418(6) 0.7543(5) 0.055(3) Uani 1 d . . .
H15 H 0.2123 0.5306 0.7899 0.066 Uiso 1 calc R . .
C16 C 0.3089(9) 0.5915(5) 0.7539(5) 0.051(3) Uani 1 d . . .
H16 H 0.3307 0.6143 0.7895 0.061 Uiso 1 calc R . .
C17 C 0.3476(10) 0.6086(5) 0.7026(6) 0.059(3) Uani 1 d . . .
H17 H 0.3956 0.6431 0.7025 0.071 Uiso 1 calc R . .
C18 C 0.3150(8) 0.5744(5) 0.6506(4) 0.042(2) Uani 1 d . . .
C19 C -0.2522(7) 0.5218(3) 0.4643(4) 0.0310(17) Uani 1 d . . .
C20 C -0.3303(6) 0.4995(4) 0.4971(4) 0.0311(18) Uani 1 d . . .
C21 C -0.4282(7) 0.5293(4) 0.4977(5) 0.040(2) Uani 1 d . . .
H21 H -0.4786 0.5135 0.5214 0.048 Uiso 1 calc R . .
C22 C -0.4520(8) 0.5826(4) 0.4633(6) 0.047(2) Uani 1 d . . .
H22 H -0.5204 0.6024 0.4616 0.057 Uiso 1 calc R . .
C23 C -0.3733(9) 0.6070(4) 0.4310(6) 0.055(3) Uani 1 d . . .
H23 H -0.3876 0.6448 0.4092 0.066 Uiso 1 calc R . .
C24 C -0.2756(7) 0.5767(4) 0.4305(5) 0.0356(19) Uani 1 d . . .
C81 C 0.1796(14) 0.2460(10) 0.1513(15) 0.155(12) Uani 1 d DU . .
H81A H 0.1100 0.2264 0.1547 0.232 Uiso 1 calc . . .
H81B H 0.1673 0.2858 0.1298 0.232 Uiso 1 calc . . .
H81C H 0.2189 0.2539 0.1910 0.232 Uiso 1 calc . . .
C82 C 0.2437(11) 0.2036(8) 0.1184(7) 0.088(5) Uani 1 d DU . .
H82A H 0.2006 0.1953 0.0792 0.106 Uiso 1 calc . . .
H82B H 0.2511 0.1632 0.1400 0.106 Uiso 1 calc . . .
C83 C 0.3554(10) 0.2232(7) 0.1076(7) 0.080(4) Uani 1 d DU . .
C84 C 0.4292(15) 0.1738(9) 0.0879(13) 0.071(6) Uani 0.50(3) d PDU . .
H84A H 0.4367 0.1400 0.1179 0.085 Uiso 0.50 calc P . .
H84B H 0.3924 0.1555 0.0504 0.085 Uiso 0.50 calc P . .
C85 C 0.3948(17) 0.2029(17) 0.0509(9) 0.087(9) Uani 0.50(3) d PDU . .
H85A H 0.3827 0.1571 0.0470 0.105 Uiso 0.50 calc P . .
H85B H 0.3470 0.2229 0.0177 0.105 Uiso 0.50 calc P . .
C86 C 0.5078(19) 0.215(2) 0.0408(11) 0.102(14) Uani 0.50(3) d PDU . .
H86A H 0.5087 0.2570 0.0225 0.122 Uiso 0.50 calc P . .
H86B H 0.5239 0.1844 0.0105 0.122 Uiso 0.50 calc P . .
C87 C 0.600(2) 0.213(2) 0.0900(16) 0.109(15) Uani 0.50(3) d PDU . .
H87A H 0.6674 0.2212 0.0741 0.163 Uiso 0.50 calc P . .
H87B H 0.6039 0.1711 0.1084 0.163 Uiso 0.50 calc P . .
H87C H 0.5897 0.2444 0.1198 0.163 Uiso 0.50 calc P . .
C88 C 0.5408(17) 0.1931(11) 0.0780(16) 0.083(10) Uani 0.50(3) d PDU . .
H88A H 0.5777 0.2108 0.1157 0.100 Uiso 0.50 calc P . .
H88B H 0.5804 0.1546 0.0700 0.100 Uiso 0.50 calc P . .
C89 C 0.553(3) 0.239(2) 0.030(2) 0.125(18) Uani 0.50(3) d PDU . .
H89A H 0.6299 0.2499 0.0313 0.187 Uiso 0.50 calc P . .
H89B H 0.5119 0.2770 0.0353 0.187 Uiso 0.50 calc P . .
H89C H 0.5268 0.2204 -0.0089 0.187 Uiso 0.50 calc P . .
C90 C 0.6899(15) 0.3809(10) 0.1447(10) 0.121(6) Uani 1 d DU . .
H90A H 0.7504 0.3597 0.1301 0.181 Uiso 1 calc . . .
H90B H 0.6346 0.3913 0.1111 0.181 Uiso 1 calc . . .
H90C H 0.6589 0.3532 0.1721 0.181 Uiso 1 calc . . .
C91 C 0.7303(18) 0.4413(9) 0.1772(9) 0.142(9) Uani 1 d DU . .
H91A H 0.7644 0.4685 0.1499 0.171 Uiso 1 calc . . .
H91B H 0.7859 0.4307 0.2112 0.171 Uiso 1 calc . . .
C92 C 0.6376(13) 0.4775(7) 0.2000(8) 0.123(7) Uani 1 d DU . .
H92A H 0.6049 0.4516 0.2287 0.148 Uiso 1 calc . . .
H92B H 0.5809 0.4880 0.1665 0.148 Uiso 1 calc . . .
C93 C 0.6863(16) 0.5386(9) 0.2304(10) 0.136(7) Uani 1 d DU . .
H93A H 0.7369 0.5275 0.2665 0.164 Uiso 1 calc . . .
H93B H 0.7277 0.5611 0.2030 0.164 Uiso 1 calc . . .
C94 C 0.5983(17) 0.5819(11) 0.2476(12) 0.178(12) Uani 1 d DU . .
H94A H 0.5570 0.6007 0.2115 0.213 Uiso 1 calc . . .
H94B H 0.6313 0.6162 0.2734 0.213 Uiso 1 calc . . .
C95 C 0.5212(18) 0.5425(17) 0.2813(14) 0.198(14) Uani 1 d DU . .
H95A H 0.4639 0.5695 0.2922 0.296 Uiso 1 calc . . .
H95B H 0.5623 0.5246 0.3173 0.296 Uiso 1 calc . . .
H95C H 0.4891 0.5085 0.2556 0.296 Uiso 1 calc . . .
Cl10 Cl 0.5635(3) 0.27136(17) 0.2776(2) 0.0907(14) Uani 1 d . . .
Cl11 Cl 0.4218(3) 0.1626(2) 0.2681(2) 0.0879(12) Uani 1 d . . .
C100 C 0.5463(13) 0.1925(7) 0.2976(9) 0.094(6) Uani 1 d . . .
H(1A H 0.6036 0.1668 0.2838 0.113 Uiso 1 calc . . .
H(1B H 0.5546 0.1894 0.3414 0.113 Uiso 1 calc . . .
Cl20 Cl 0.1941(2) 0.54888(9) 0.40600(10) 0.0448(6) Uani 1 d DU . .
O(1 O 0.1573(6) 0.4849(2) 0.3964(3) 0.0401(16) Uani 1 d DU . .
O(2 O 0.2286(15) 0.5734(7) 0.3555(6) 0.068(5) Uani 0.625(14) d PDU . .
O(3 O 0.2490(14) 0.5626(7) 0.4592(5) 0.090(6) Uani 0.625(14) d PDU . .
O(4 O 0.0830(10) 0.5797(6) 0.4052(9) 0.096(5) Uani 0.625(14) d PDU . .
O(5 O 0.162(2) 0.5756(7) 0.4559(9) 0.081(5) Uani 0.375(14) d PDU . .
O(6 O 0.3125(10) 0.5377(11) 0.4223(13) 0.117(10) Uani 0.375(14) d PDU . .
O(7 O 0.181(2) 0.5837(9) 0.3553(7) 0.067(6) Uani 0.375(14) d PDU . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Zn1 N3 88.8(3) . . ?
N4 Zn1 N2 161.2(3) . . ?
N3 Zn1 N2 89.4(2) . . ?
N4 Zn1 O(1 104.9(2) . . ?
N3 Zn1 O(1 101.8(3) . . ?
N2 Zn1 O(1 93.8(2) . . ?
N4 Zn1 N1 87.9(2) . . ?
N3 Zn1 N1 161.2(2) . . ?
N2 Zn1 N1 87.8(2) . . ?
O(1 Zn1 N1 96.9(3) . . ?
C(A1 N1 C(A2 106.8(6) . . ?
C(A1 N1 Zn1 126.0(5) . . ?
C(A2 N1 Zn1 126.7(5) . . ?
C(A4 N2 C(A3 106.1(6) . . ?
C(A4 N2 Zn1 125.7(5) . . ?
C(A3 N2 Zn1 127.8(5) . . ?
C(A5 N3 C(A6 106.8(6) . . ?
C(A5 N3 Zn1 126.2(5) . . ?
C(A6 N3 Zn1 126.7(5) . . ?
C(A7 N4 C(A8 105.3(6) . . ?
C(A7 N4 Zn1 126.2(5) . . ?
C(A8 N4 Zn1 127.2(5) . . ?
N1 C(A1 C(M4 125.1(7) . . ?
N1 C(A1 C(B1 109.7(7) . . ?
C(M4 C(A1 C(B1 125.0(7) . . ?
N1 C(A2 C(M1 125.4(6) . . ?
N1 C(A2 C(B2 109.1(7) . . ?
C(M1 C(A2 C(B2 125.4(7) . . ?
N2 C(A3 C(M1 125.2(7) . . ?
N2 C(A3 C(B3 110.2(6) . . ?
C(M1 C(A3 C(B3 124.6(7) . . ?
N2 C(A4 C(M2 125.1(7) . . ?
N2 C(A4 C(B4 110.1(7) . . ?
C(M2 C(A4 C(B4 124.8(7) . . ?
N3 C(A5 C(M2 125.0(6) . . ?
N3 C(A5 C(B5 111.2(7) . . ?
C(M2 C(A5 C(B5 123.7(7) . . ?
N3 C(A6 C(M3 124.9(7) . . ?
N3 C(A6 C(B6 109.5(7) . . ?
C(M3 C(A6 C(B6 125.6(7) . . ?
N4 C(A7 C(M3 124.7(7) . . ?
N4 C(A7 C(B7 110.6(7) . . ?
C(M3 C(A7 C(B7 124.6(7) . . ?
N4 C(A8 C(M4 125.3(7) . . ?
N4 C(A8 C(B8 110.3(6) . . ?
C(M4 C(A8 C(B8 124.4(7) . . ?
C(B2 C(B1 C(A1 106.4(7) . . ?
C(B1 C(B2 C(A2 107.9(7) . . ?
C(B4 C(B3 C(A3 106.8(7) . . ?
C(B3 C(B4 C(A4 106.5(7) . . ?
C(B6 C(B5 C(A5 105.7(6) . . ?
C(B5 C(B6 C(A6 106.8(7) . . ?
C(B8 C(B7 C(A7 107.4(7) . . ?
C(B7 C(B8 C(A8 106.4(7) . . ?
C(A2 C(M1 C(A3 125.8(7) . . ?
C(A2 C(M1 C1 117.4(6) . . ?
C(A3 C(M1 C1 116.8(6) . . ?
C(A4 C(M2 C(A5 126.4(7) . . ?
C(A4 C(M2 C7 116.8(7) . . ?
C(A5 C(M2 C7 116.7(6) . . ?
C(A6 C(M3 C(A7 126.3(7) . . ?
C(A6 C(M3 C13 118.3(7) . . ?
C(A7 C(M3 C13 115.3(7) . . ?
C(A8 C(M4 C(A1 125.7(7) . . ?
C(A8 C(M4 C19 117.6(7) . . ?
C(A1 C(M4 C19 116.6(7) . . ?
C6 C1 C2 116.6(7) . . ?
C6 C1 C(M1 121.2(7) . . ?
C2 C1 C(M1 122.2(7) . . ?
C3 C2 C1 120.7(9) . . ?
C3 C2 Cl1 121.3(8) . . ?
C1 C2 Cl1 118.0(7) . . ?
C4 C3 C2 119.5(9) . . ?
C5 C4 C3 122.0(8) . . ?
C4 C5 C6 118.6(9) . . ?
C5 C6 C1 122.6(9) . . ?
C5 C6 Cl2 119.7(7) . . ?
C1 C6 Cl2 117.7(6) . . ?
C8 C7 C12 117.8(7) . . ?
C8 C7 C(M2 120.9(7) . . ?
C12 C7 C(M2 121.2(7) . . ?
C9 C8 C7 121.3(8) . . ?
C9 C8 Cl3 119.9(6) . . ?
C7 C8 Cl3 118.8(6) . . ?
C10 C9 C8 119.1(7) . . ?
C11 C10 C9 120.3(8) . . ?
C12 C11 C10 120.2(9) . . ?
C11 C12 C7 121.1(7) . . ?
C11 C12 Cl6 121.1(7) . . ?
C7 C12 Cl6 117.8(6) . . ?
C14 C13 C18 117.1(8) . . ?
C14 C13 C(M3 121.4(8) . . ?
C18 C13 C(M3 121.4(8) . . ?
C13 C14 C15 121.2(10) . . ?
C13 C14 Cl4 119.6(7) . . ?
C15 C14 Cl4 119.3(8) . . ?
C16 C15 C14 120.1(11) . . ?
C17 C16 C15 120.7(9) . . ?
C16 C17 C18 119.0(11) . . ?
C17 C18 C13 121.9(11) . . ?
C17 C18 Cl5 118.9(9) . . ?
C13 C18 Cl5 119.2(7) . . ?
C20 C19 C24 118.0(8) . . ?
C20 C19 C(M4 121.9(7) . . ?
C24 C19 C(M4 120.2(8) . . ?
C21 C20 C19 122.6(8) . . ?
C21 C20 Cl7 118.6(7) . . ?
C19 C20 Cl7 118.7(6) . . ?
C20 C21 C22 119.3(9) . . ?
C21 C22 C23 119.1(8) . . ?
C24 C23 C22 121.0(9) . . ?
C23 C24 C19 119.9(9) . . ?
C23 C24 Cl8 120.8(7) . . ?
C19 C24 Cl8 119.3(6) . . ?
C81 C82 C83 119.7(12) . . ?
C84 C83 C85 42.0(16) . . ?
C84 C83 C82 118.3(13) . . ?
C85 C83 C82 118.9(13) . . ?
C88 C84 C83 118.3(14) . . ?
C86 C85 C83 121.2(15) . . ?
C85 C86 C87 122.1(16) . . ?
C89 C88 C84 119.2(17) . . ?
C90 C91 C92 111.7(16) . . ?
C91 C92 C93 107.6(14) . . ?
C94 C93 C92 111.6(12) . . ?
C93 C94 C95 108.6(14) . . ?
Cl11 C100 Cl10 112.9(8) . . ?
O(3 Cl20 O(7 129.2(12) . . ?
O(3 Cl20 O(5 48.5(12) . . ?
O(7 Cl20 O(5 117.2(10) . . ?
O(3 Cl20 O(2 119.2(8) . . ?
O(7 Cl20 O(2 26.7(14) . . ?
O(5 Cl20 O(2 133.5(10) . . ?
O(3 Cl20 O(1 117.0(6) . . ?
O(7 Cl20 O(1 112.9(9) . . ?
O(5 Cl20 O(1 112.9(7) . . ?
O(2 Cl20 O(1 111.2(7) . . ?
O(3 Cl20 O(6 56.4(12) . . ?
O(7 Cl20 O(6 107.0(10) . . ?
O(5 Cl20 O(6 104.9(10) . . ?
O(2 Cl20 O(6 81.4(13) . . ?
O(1 Cl20 O(6 99.8(9) . . ?
O(3 Cl20 O(4 105.3(9) . . ?
O(7 Cl20 O(4 75.9(14) . . ?
O(5 Cl20 O(4 57.6(13) . . ?
O(2 Cl20 O(4 102.5(8) . . ?
O(1 Cl20 O(4 97.7(6) . . ?
O(6 Cl20 O(4 159.2(11) . . ?
Cl20 O(1 Zn1 129.2(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
Zn1 N4 2.067(7) . ?
Zn1 N3 2.071(6) . ?
Zn1 N2 2.085(6) . ?
Zn1 O(1 2.090(6) . ?
Zn1 N1 2.107(6) . ?
Cl1 C2 1.717(10) . ?
Cl2 C6 1.745(10) . ?
Cl3 C8 1.741(9) . ?
Cl4 C14 1.737(10) . ?
Cl5 C18 1.750(11) . ?
Cl6 C12 1.750(8) . ?
Cl7 C20 1.745(8) . ?
Cl8 C24 1.723(10) . ?
N1 C(A1 1.379(10) . ?
N1 C(A2 1.384(10) . ?
N2 C(A4 1.366(9) . ?
N2 C(A3 1.368(9) . ?
N3 C(A5 1.353(9) . ?
N3 C(A6 1.387(10) . ?
N4 C(A7 1.375(10) . ?
N4 C(A8 1.385(9) . ?
C(A1 C(M4 1.423(12) . ?
C(A1 C(B1 1.454(10) . ?
C(A2 C(M1 1.404(10) . ?
C(A2 C(B2 1.444(10) . ?
C(A3 C(M1 1.420(10) . ?
C(A3 C(B3 1.459(10) . ?
C(A4 C(M2 1.397(11) . ?
C(A4 C(B4 1.465(11) . ?
C(A5 C(M2 1.436(11) . ?
C(A5 C(B5 1.452(10) . ?
C(A6 C(M3 1.394(11) . ?
C(A6 C(B6 1.451(11) . ?
C(A7 C(M3 1.421(11) . ?
C(A7 C(B7 1.447(11) . ?
C(A8 C(M4 1.396(11) . ?
C(A8 C(B8 1.460(11) . ?
C(B1 C(B2 1.365(13) . ?
C(B3 C(B4 1.347(11) . ?
C(B5 C(B6 1.389(12) . ?
C(B7 C(B8 1.348(11) . ?
C(M1 C1 1.493(10) . ?
C(M2 C7 1.516(10) . ?
C(M3 C13 1.507(11) . ?
C(M4 C19 1.509(11) . ?
C1 C6 1.413(11) . ?
C1 C2 1.419(13) . ?
C2 C3 1.403(13) . ?
C3 C4 1.384(15) . ?
C4 C5 1.368(16) . ?
C5 C6 1.394(12) . ?
C7 C8 1.403(10) . ?
C7 C12 1.405(12) . ?
C8 C9 1.396(11) . ?
C9 C10 1.392(14) . ?
C10 C11 1.385(12) . ?
C11 C12 1.378(11) . ?
C13 C14 1.388(13) . ?
C13 C18 1.409(13) . ?
C14 C15 1.402(13) . ?
C15 C16 1.376(17) . ?
C16 C17 1.376(18) . ?
C17 C18 1.400(14) . ?
C19 C20 1.395(12) . ?
C19 C24 1.409(11) . ?
C20 C21 1.382(11) . ?
C21 C22 1.388(14) . ?
C22 C23 1.412(16) . ?
C23 C24 1.385(12) . ?
C81 C82 1.480(14) . ?
C82 C83 1.513(13) . ?
C83 C84 1.511(15) . ?
C83 C85 1.511(16) . ?
C84 C88 1.504(16) . ?
C85 C86 1.486(16) . ?
C86 C87 1.489(17) . ?
C88 C89 1.497(18) . ?
C90 C91 1.535(18) . ?
C91 C92 1.543(19) . ?
C92 C93 1.558(17) . ?
C93 C94 1.531(17) . ?
C94 C95 1.56(2) . ?
Cl10 C100 1.764(17) . ?
Cl11 C100 1.728(15) . ?
Cl20 O(3 1.335(9) . ?
Cl20 O(7 1.363(11) . ?
Cl20 O(5 1.381(12) . ?
Cl20 O(2 1.388(9) . ?
Cl20 O(1 1.446(6) . ?
Cl20 O(6 1.494(12) . ?
Cl20 O(4 1.535(10) . ?
