#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/73/7107369.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_7107369
loop_
_publ_author_name
'Aleksandra Sarnicka'
'Przemyslaw Starynowicz'
'Jerzy Lisowski'
_publ_section_title
;
 Controlling the macrocycle size by the stoichiometry of the applied
 template ion
;
_journal_name_full               Chem.Commun.
_journal_page_first              2237
_journal_paper_doi               10.1039/c2cc16673a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C115.5 H172 Cl21 N12 O20 Zn3'
_chemical_formula_weight         2989.21
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 125.19(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   29.114(11)
_cell_length_b                   18.422(5)
_cell_length_c                   17.181(6)
_cell_measurement_reflns_used    12620
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.69
_cell_measurement_theta_min      2.79
_cell_volume                     7531(6)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3359
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Kuma KM4 with a CCD counter'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27161
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.75
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3112
_exptl_crystal_size_max          0.5623
_exptl_crystal_size_mid          0.4645
_exptl_crystal_size_min          0.1757
_refine_diff_density_max         1.732
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.170
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.053(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.654
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     777
_refine_ls_number_reflns         16403
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.682
_refine_ls_R_factor_all          0.1344
_refine_ls_R_factor_gt           0.1002
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2545
_refine_ls_wR_factor_ref         0.2677
_reflns_number_gt                11124
_reflns_number_total             16403
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc16673a.txt
_cod_data_source_block           rthccznb
_cod_original_cell_volume        7531(4)
_cod_original_formula_sum        'C115.50 H172 Cl21 N12 O20 Zn3'
_cod_database_code               7107369
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.5000 0.16134(8) 0.0000 0.0349(3) Uani 1 2 d S
Zn2 Zn 0.36781(3) -0.14047(5) -0.13702(5) 0.0292(2) Uani 1 1 d .
O1 O 0.4446(2) 0.1101(3) 0.0058(4) 0.0372(13) Uani 1 1 d .
O2 O 0.4244(2) -0.1818(3) -0.0154(4) 0.0335(13) Uani 1 1 d .
O3 O 0.6255(2) -0.0551(3) 0.1940(4) 0.0388(14) Uani 1 1 d .
N1 N 0.2953(3) 0.0289(4) -0.0816(5) 0.0298(14) Uani 1 1 d .
N2 N 0.3100(2) -0.1249(3) -0.1092(4) 0.0279(14) Uani 1 1 d .
N3 N 0.5498(3) -0.3015(3) 0.1864(4) 0.0276(13) Uani 1 1 d .
N4 N 0.6446(3) -0.2088(4) 0.2391(4) 0.0324(15) Uani 1 1 d .
N5 N 0.6407(3) 0.1499(4) 0.2811(5) 0.0423(17) Uani 1 1 d .
N6 N 0.5349(3) 0.2144(4) 0.1234(5) 0.0369(16) Uani 1 1 d .
C1 C 0.4267(3) 0.1323(5) 0.0564(5) 0.0310(17) Uani 1 1 d .
C2 C 0.4562(4) 0.1831(5) 0.1325(6) 0.039(2) Uani 1 1 d .
C3 C 0.4334(4) 0.2028(5) 0.1827(7) 0.044(2) Uani 1 1 d .
H3 H 0.4534 0.2349 0.2335 0.053 Uiso 1 1 calc R
C4 C 0.3822(4) 0.1764(5) 0.1600(7) 0.046(2) Uani 1 1 d .
C5 C 0.3561(5) 0.2032(7) 0.2090(10) 0.080(4) Uani 1 1 d .
C6 C 0.2957(6) 0.2390(9) 0.1312(10) 0.093(5) Uani 1 1 d .
H6A H 0.2781 0.2129 0.0722 0.111 Uiso 1 1 calc R
H6B H 0.3008 0.2888 0.1212 0.111 Uiso 1 1 calc R
H6C H 0.2724 0.2366 0.1539 0.111 Uiso 1 1 calc R
C7 C 0.3878(5) 0.2647(6) 0.2777(9) 0.067(4) Uani 1 1 d .
H7A H 0.3778 0.2676 0.3219 0.081 Uiso 1 1 calc R
H7B H 0.3783 0.3095 0.2431 0.081 Uiso 1 1 calc R
H7C H 0.4274 0.2562 0.3118 0.081 Uiso 1 1 calc R
C8 C 0.3404(6) 0.1473(8) 0.2454(10) 0.081(4) Uani 1 1 d .
H8A H 0.3735 0.1257 0.2998 0.098 Uiso 1 1 calc R
H8B H 0.3194 0.1110 0.1972 0.098 Uiso 1 1 calc R
H8C H 0.3175 0.1671 0.2640 0.098 Uiso 1 1 calc R
C9 C 0.3530(4) 0.1287(5) 0.0826(6) 0.040(2) Uani 1 1 d .
H9 H 0.3179 0.1118 0.0639 0.048 Uiso 1 1 calc R
C10 C 0.3744(3) 0.1063(5) 0.0337(5) 0.0346(18) Uani 1 1 d .
C11 C 0.3419(3) 0.0588(5) -0.0517(5) 0.0319(17) Uani 1 1 d .
H11 H 0.3571 0.0503 -0.0859 0.038 Uiso 1 1 calc R
C12 C 0.2687(3) -0.0045(5) -0.1763(5) 0.0351(19) Uani 1 1 d .
H12 H 0.2932 0.0019 -0.1976 0.042 Uiso 1 1 calc R
C13 C 0.2127(3) 0.0342(5) -0.2461(6) 0.039(2) Uani 1 1 d .
H13A H 0.1884 0.0288 -0.2247 0.047 Uiso 1 1 calc R
H13B H 0.2194 0.0856 -0.2473 0.047 Uiso 1 1 calc R
C14 C 0.1838(4) 0.0033(6) -0.3452(6) 0.049(2) Uani 1 1 d .
H14A H 0.2069 0.0117 -0.3682 0.059 Uiso 1 1 calc R
H14B H 0.1482 0.0279 -0.3877 0.059 Uiso 1 1 calc R
C15 C 0.1733(3) -0.0786(5) -0.3463(5) 0.0376(19) Uani 1 1 d .
H15A H 0.1571 -0.0979 -0.4096 0.045 Uiso 1 1 calc R
H15B H 0.1469 -0.0870 -0.3300 0.045 Uiso 1 1 calc R
C16 C 0.2293(3) -0.1178(5) -0.2739(5) 0.0345(19) Uani 1 1 d .
H16A H 0.2221 -0.1691 -0.2726 0.041 Uiso 1 1 calc R
H16B H 0.2542 -0.1132 -0.2939 0.041 Uiso 1 1 calc R
C17 C 0.2574(3) -0.0863(5) -0.1752(5) 0.0307(17) Uani 1 1 d .
H17 H 0.2325 -0.0926 -0.1545 0.037 Uiso 1 1 calc R
C18 C 0.3196(3) -0.1489(5) -0.0295(5) 0.0286(16) Uani 1 1 d .
H18 H 0.2920 -0.1389 -0.0199 0.034 Uiso 1 1 calc R
C19 C 0.3676(3) -0.1889(4) 0.0454(5) 0.0273(16) Uani 1 1 d .
C20 C 0.3640(3) -0.2116(4) 0.1189(5) 0.0267(15) Uani 1 1 d .
H20 H 0.3316 -0.2002 0.1152 0.032 Uiso 1 1 calc R
C21 C 0.4070(3) -0.2513(4) 0.1991(5) 0.0278(17) Uani 1 1 d .
C22 C 0.4035(4) -0.2744(5) 0.2800(5) 0.039(2) Uani 1 1 d .
C23 C 0.4141(5) -0.3550(6) 0.2980(8) 0.061(3) Uani 1 1 d .
H23A H 0.4073 -0.3698 0.3441 0.073 Uiso 1 1 calc R
H23B H 0.4524 -0.3655 0.3218 0.073 Uiso 1 1 calc R
H23C H 0.3893 -0.3810 0.2396 0.073 Uiso 1 1 calc R
C24 C 0.4464(4) -0.2327(7) 0.3688(6) 0.055(3) Uani 1 1 d .
H24A H 0.4340 -0.1834 0.3629 0.066 Uiso 1 1 calc R
H24B H 0.4818 -0.2333 0.3768 0.066 Uiso 1 1 calc R
H24C H 0.4506 -0.2548 0.4231 0.066 Uiso 1 1 calc R
C25 C 0.3442(4) -0.2629(6) 0.2551(7) 0.051(3) Uani 1 1 d .
H25A H 0.3340 -0.2127 0.2401 0.062 Uiso 1 1 calc R
H25B H 0.3436 -0.2765 0.3085 0.062 Uiso 1 1 calc R
H25C H 0.3179 -0.2923 0.2011 0.062 Uiso 1 1 calc R
C26 C 0.4553(3) -0.2668(4) 0.2009(5) 0.0276(15) Uani 1 1 d .
H26 H 0.4847 -0.2929 0.2517 0.033 Uiso 1 1 calc R
C27 C 0.4597(3) -0.2433(4) 0.1270(5) 0.0257(15) Uani 1 1 d .
C28 C 0.4169(3) -0.2025(5) 0.0495(5) 0.0277(16) Uani 1 1 d .
C29 C 0.5085(3) -0.2647(4) 0.1262(5) 0.0240(15) Uani 1 1 d .
H29 H 0.5081 -0.2487 0.0745 0.029 Uiso 1 1 calc R
C30 C 0.5888(3) -0.3195(4) 0.1596(5) 0.0270(16) Uani 1 1 d .
H30 H 0.5739 -0.2974 0.0975 0.032 Uiso 1 1 calc R
C31 C 0.5915(4) -0.4003(5) 0.1498(7) 0.042(2) Uani 1 1 d .
H31A H 0.5540 -0.4186 0.1025 0.050 Uiso 1 1 calc R
H31B H 0.6050 -0.4235 0.2101 0.050 Uiso 1 1 calc R
C32 C 0.6305(4) -0.4192(6) 0.1201(9) 0.058(3) Uani 1 1 d .
H32A H 0.6321 -0.4715 0.1156 0.069 Uiso 1 1 calc R
H32B H 0.6155 -0.3988 0.0577 0.069 Uiso 1 1 calc R
C33 C 0.6888(4) -0.3903(6) 0.1904(6) 0.049(2) Uani 1 1 d .
H33A H 0.7123 -0.4009 0.1686 0.059 Uiso 1 1 calc R
H33B H 0.7052 -0.4137 0.2517 0.059 Uiso 1 1 calc R
C34 C 0.6864(3) -0.3086(6) 0.2011(6) 0.045(2) Uani 1 1 d .
H34A H 0.7240 -0.2906 0.2481 0.054 Uiso 1 1 calc R
H34B H 0.6728 -0.2852 0.1408 0.054 Uiso 1 1 calc R
C35 C 0.6483(3) -0.2890(5) 0.2313(5) 0.0310(17) Uani 1 1 d .
H35 H 0.6636 -0.3108 0.2938 0.037 Uiso 1 1 calc R
C36 C 0.6508(3) -0.1894(5) 0.3141(6) 0.0324(18) Uani 1 1 d .
C37 C 0.6502(3) -0.1117(5) 0.3377(6) 0.0362(19) Uani 1 1 d .
C38 C 0.6633(4) -0.1002(6) 0.4299(6) 0.050(2) Uani 1 1 d .
H38 H 0.6715 -0.1405 0.4685 0.060 Uiso 1 1 calc R
C39 C 0.6647(4) -0.0334(6) 0.4655(6) 0.049(2) Uani 1 1 d .
C40 C 0.6807(5) -0.0265(6) 0.5683(7) 0.061(3) Uani 1 1 d .
C41 C 0.6743(6) 0.0470(7) 0.5916(8) 0.077(4) Uani 1 1 d .
H41A H 0.6915 0.0504 0.6588 0.092 Uiso 1 1 calc R
H41B H 0.6350 0.0585 0.5574 0.092 Uiso 1 1 calc R
H41C H 0.6921 0.0805 0.5741 0.092 Uiso 1 1 calc R
C42 C 0.7388(6) -0.0483(7) 0.6408(7) 0.084(4) Uani 1 1 d .
H42A H 0.7641 -0.0151 0.6403 0.100 Uiso 1 1 calc R
H42B H 0.7450 -0.0964 0.6272 0.100 Uiso 1 1 calc R
H42C H 0.7454 -0.0476 0.7023 0.100 Uiso 1 1 calc R
C43 C 0.6419(9) -0.0789(11) 0.5808(11) 0.122(7) Uani 1 1 d .
H43A H 0.6631 -0.0974 0.6446 0.146 Uiso 1 1 calc R
H43B H 0.6293 -0.1185 0.5366 0.146 Uiso 1 1 calc R
H43C H 0.6101 -0.0523 0.5686 0.146 Uiso 1 1 calc R
C44 C 0.6549(4) 0.0249(6) 0.4081(6) 0.047(2) Uani 1 1 d .
H44 H 0.6575 0.0711 0.4322 0.056 Uiso 1 1 calc R
C45 C 0.6416(4) 0.0194(5) 0.3181(6) 0.043(2) Uani 1 1 d .
C46 C 0.6378(3) -0.0500(5) 0.2784(5) 0.0334(18) Uani 1 1 d .
C47 C 0.6323(4) 0.0802(5) 0.2554(6) 0.0379(19) Uani 1 1 d .
H47 H 0.6197 0.0693 0.1932 0.046 Uiso 1 1 calc R
C48 C 0.6367(3) 0.1958(5) 0.2098(6) 0.0326(17) Uani 1 1 d .
H48 H 0.6302 0.1658 0.1573 0.039 Uiso 1 1 calc R
C49 C 0.6941(3) 0.2365(5) 0.2573(6) 0.0390(19) Uani 1 1 d .
H49A H 0.7017 0.2641 0.3116 0.047 Uiso 1 1 calc R
H49B H 0.7242 0.2013 0.2800 0.047 Uiso 1 1 calc R
C50 C 0.6928(4) 0.2877(5) 0.1858(7) 0.044(2) Uani 1 1 d .
H50A H 0.6879 0.2594 0.1339 0.053 Uiso 1 1 calc R
H50B H 0.7285 0.3129 0.2169 0.053 Uiso 1 1 calc R
C51 C 0.6451(4) 0.3436(5) 0.1454(7) 0.046(2) Uani 1 1 d .
H51A H 0.6516 0.3752 0.1960 0.056 Uiso 1 1 calc R
H51B H 0.6440 0.3732 0.0977 0.056 Uiso 1 1 calc R
C52 C 0.5896(4) 0.3041(6) 0.1011(6) 0.046(2) Uani 1 1 d .
H52A H 0.5819 0.2764 0.0467 0.055 Uiso 1 1 calc R
H52B H 0.5599 0.3395 0.0782 0.055 Uiso 1 1 calc R
C53 C 0.5890(3) 0.2525(5) 0.1706(6) 0.042(2) Uani 1 1 d .
H53 H 0.5948 0.2808 0.2239 0.050 Uiso 1 1 calc R
C54 C 0.5094(4) 0.2160(6) 0.1638(6) 0.044(2) Uani 1 1 d .
H54 H 0.5272 0.2417 0.2208 0.053 Uiso 1 1 calc R
C60 C 0.1508(3) -0.2422(5) -0.5572(6) 0.075(4) Uani 1 1 d D
Cl61 Cl 0.0951(2) -0.2706(4) -0.5483(5) 0.0695(17) Uiso 0.50 1 d PD
Cl62 Cl 0.1383(3) -0.1509(3) -0.5970(4) 0.0688(15) Uiso 0.50 1 d PD
Cl63 Cl 0.2144(2) -0.2545(3) -0.4532(4) 0.0581(13) Uiso 0.50 1 d PD
Cl64 Cl 0.0907(3) -0.2382(6) -0.5635(7) 0.103(3) Uiso 0.50 1 d PD
Cl65 Cl 0.1738(5) -0.1553(6) -0.5657(10) 0.169(5) Uiso 0.50 1 d PD
Cl66 Cl 0.2055(4) -0.2772(7) -0.4416(8) 0.151(5) Uiso 0.50 1 d PD
C70 C 0.1150(3) 0.1325(4) 0.4072(6) 0.077(4) Uani 1 1 d D
Cl71 Cl 0.1809(2) 0.0997(4) 0.4494(4) 0.0664(15) Uiso 0.50 1 d PD
Cl72 Cl 0.1181(3) 0.2098(4) 0.4742(5) 0.087(2) Uiso 0.50 1 d PD
Cl73 Cl 0.0701(2) 0.0731(3) 0.4092(4) 0.0690(15) Uiso 0.50 1 d PD
Cl74 Cl 0.1876(2) 0.1322(4) 0.4744(4) 0.0650(15) Uiso 0.50 1 d PD
Cl75 Cl 0.0918(5) 0.1767(6) 0.4664(9) 0.152(4) Uiso 0.50 1 d PD
Cl76 Cl 0.0915(4) 0.0383(4) 0.3939(7) 0.114(3) Uiso 0.50 1 d PD
C80 C 0.7823(6) -0.0001(9) 0.0092(9) 0.086(5) Uani 1 1 d .
Cl81 Cl 0.81081(12) 0.0860(2) 0.0220(2) 0.0752(9) Uani 1 1 d .
Cl82 Cl 0.83638(17) -0.0616(3) 0.0864(4) 0.130(2) Uani 1 1 d .
Cl83 Cl 0.74611(17) -0.0321(2) -0.1082(3) 0.0866(10) Uani 1 1 d .
C90 C 0.9981(5) -0.0358(6) 0.1994(8) 0.085(8) Uiso 0.50 1 d PD
Cl91 Cl 0.9686(3) 0.0501(3) 0.1654(5) 0.0634(19) Uiso 0.50 1 d PD
Cl92 Cl 0.9834(4) -0.0804(5) 0.2717(6) 0.111(3) Uiso 0.50 1 d PD
Cl93 Cl 1.0671(6) -0.0469(10) 0.2397(15) 0.137(7) Uiso 0.25 1 d PD
Cl94 Cl 0.9763(6) -0.0848(6) 0.0975(7) 0.075(3) Uiso 0.25 1 d PD
OW1 O 0.0000 -0.1505(7) -0.5000 0.007(2) Uiso 0.50 2 d SP
OW2 O 0.4816(3) -0.0344(3) 0.1496(5) 0.0433(15) Uani 1 1 d .
OW3 O 0.4755(4) -0.0863(6) -0.3267(8) 0.097(3) Uani 1 1 d .
OW4 O 0.4918(4) 0.0522(5) -0.3322(11) 0.138(5) Uani 1 1 d .
OW5 O 0.9067(2) 0.4668(3) 0.2227(3) 0.0262(11) Uani 1 1 d .
OW6 O 0.9673(4) -0.1202(5) 0.1448(7) 0.030(2) Uiso 0.50 1 d P
OW7 O 0.9662(5) -0.0592(6) 0.3458(8) 0.035(2) Uiso 0.50 1 d P
OW8 O 0.9682(5) 0.0371(7) 0.1425(9) 0.025(3) Uiso 0.50 1 d P
OW9 O 0.9815(3) 0.0049(4) 0.4706(5) 0.0154(17) Uiso 0.50 1 d P
OW10 O 0.9833(5) -0.0358(7) 0.0217(8) 0.038(3) Uiso 0.50 1 d P
OC1 O 0.0179(5) -0.1449(9) -0.5023(8) 0.033(3) Uiso 0.25 1 d P
CO1 C 0.0179(5) -0.1449(9) -0.5023(8) 0.033(3) Uiso 0.25 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O1 Zn1 O1 121.1(4) . 2_655 no
O1 Zn1 N6 96.6(2) . . no
O1 Zn1 N6 111.5(2) 2_655 . no
O1 Zn1 N6 111.5(2) . 2_655 no
O1 Zn1 N6 96.6(2) 2_655 2_655 no
N6 Zn1 N6 121.4(5) . 2_655 no
O3 Zn2 O2 127.1(2) 2_655 . no
O3 Zn2 N4 95.1(3) 2_655 2_655 no
O2 Zn2 N4 108.1(3) . 2_655 no
O3 Zn2 N2 110.3(2) 2_655 . no
O2 Zn2 N2 96.3(2) . . no
N4 Zn2 N2 122.6(3) 2_655 . no
C1 O1 Zn1 123.3(5) . . no
C28 O2 Zn2 125.5(5) . . no
C46 O3 Zn2 126.3(6) . 2_655 no
C11 N1 C12 112.9(6) . . no
C18 N2 C17 118.2(6) . . no
C18 N2 Zn2 119.7(5) . . no
C17 N2 Zn2 122.1(4) . . no
C29 N3 C30 114.2(6) . . no
C36 N4 C35 113.6(7) . . no
C36 N4 Zn2 124.6(6) . 2_655 no
C35 N4 Zn2 121.8(5) . 2_655 no
C47 N5 C48 112.0(7) . . no
C54 N6 C53 117.6(7) . . no
C54 N6 Zn1 119.2(6) . . no
C53 N6 Zn1 123.2(5) . . no
O1 C1 C10 119.2(7) . . no
O1 C1 C2 123.7(7) . . no
C10 C1 C2 117.1(7) . . no
C3 C2 C1 119.1(8) . . no
C3 C2 C54 116.5(8) . . no
C1 C2 C54 124.5(7) . . no
C4 C3 C2 123.0(8) . . no
C3 C4 C9 116.8(7) . . no
C3 C4 C5 122.1(8) . . no
C9 C4 C5 120.7(8) . . no
C8 C5 C4 114.0(11) . . no
C8 C5 C7 114.2(11) . . no
C4 C5 C7 114.0(8) . . no
C8 C5 C6 100.9(11) . . no
C4 C5 C6 109.3(11) . . no
C7 C5 C6 102.9(11) . . no
C10 C9 C4 122.0(8) . . no
C9 C10 C1 121.8(8) . . no
C9 C10 C11 121.8(7) . . no
C1 C10 C11 116.1(6) . . no
N1 C11 C10 125.4(7) . . no
N1 C12 C13 108.4(7) . . no
N1 C12 C17 112.0(6) . . no
C13 C12 C17 109.0(6) . . no
C14 C13 C12 110.9(7) . . no
C13 C14 C15 111.2(7) . . no
C14 C15 C16 109.8(7) . . no
C17 C16 C15 111.2(7) . . no
N2 C17 C16 109.3(6) . . no
N2 C17 C12 110.4(6) . . no
C16 C17 C12 110.0(6) . . no
N2 C18 C19 128.4(6) . . no
C20 C19 C28 120.4(7) . . no
C20 C19 C18 115.0(6) . . no
C28 C19 C18 124.5(6) . . no
C19 C20 C21 123.4(7) . . no
C26 C21 C20 115.7(6) . . no
C26 C21 C22 121.0(7) . . no
C20 C21 C22 123.4(7) . . no
C24 C22 C21 109.3(7) . . no
C24 C22 C23 110.0(8) . . no
C21 C22 C23 110.6(7) . . no
C24 C22 C25 110.7(8) . . no
C21 C22 C25 111.4(7) . . no
C23 C22 C25 104.9(8) . . no
C27 C26 C21 121.4(7) . . no
C28 C27 C26 121.6(6) . . no
C28 C27 C29 117.7(6) . . no
C26 C27 C29 120.7(6) . . no
O2 C28 C27 118.0(6) . . no
O2 C28 C19 124.5(6) . . no
C27 C28 C19 117.5(6) . . no
N3 C29 C27 127.7(6) . . no
N3 C30 C31 110.6(6) . . no
N3 C30 C35 112.3(6) . . no
C31 C30 C35 110.1(6) . . no
C30 C31 C32 111.0(8) . . no
C33 C32 C31 111.2(9) . . no
C32 C33 C34 109.8(8) . . no
C35 C34 C33 111.7(8) . . no
N4 C35 C34 111.8(7) . . no
N4 C35 C30 109.1(6) . . no
C34 C35 C30 110.3(6) . . no
N4 C36 C37 122.6(8) . . no
C38 C37 C46 118.2(8) . . no
C38 C37 C36 114.3(8) . . no
C46 C37 C36 127.5(7) . . no
C39 C38 C37 123.8(9) . . no
C38 C39 C44 116.3(8) . . no
C38 C39 C40 119.7(10) . . no
C44 C39 C40 123.8(9) . . no
C41 C40 C42 106.8(10) . . no
C41 C40 C39 112.8(10) . . no
C42 C40 C39 112.9(9) . . no
C41 C40 C43 108.2(12) . . no
C42 C40 C43 106.3(12) . . no
C39 C40 C43 109.4(9) . . no
C45 C44 C39 124.2(9) . . no
C44 C45 C46 120.1(9) . . no
C44 C45 C47 126.1(9) . . no
C46 C45 C47 113.7(7) . . no
O3 C46 C45 120.1(8) . . no
O3 C46 C37 122.7(7) . . no
C45 C46 C37 117.1(7) . . no
N5 C47 C45 124.7(7) . . no
N5 C48 C53 112.3(6) . . no
N5 C48 C49 107.4(6) . . no
C53 C48 C49 109.0(7) . . no
C50 C49 C48 110.6(7) . . no
C49 C50 C51 112.0(7) . . no
C52 C51 C50 109.2(8) . . no
C51 C52 C53 113.2(7) . . no
N6 C53 C52 110.8(7) . . no
N6 C53 C48 109.1(7) . . no
C52 C53 C48 110.2(7) . . no
N6 C54 C2 128.4(8) . . no
Cl64 C60 Cl63 122.4(6) . . no
Cl64 C60 Cl62 87.8(5) . . no
Cl63 C60 Cl62 113.0(5) . . no
Cl64 C60 Cl65 112.5(6) . . no
Cl63 C60 Cl65 88.4(6) . . no
Cl62 C60 Cl65 27.7(4) . . no
Cl64 C60 Cl61 20.7(4) . . no
Cl63 C60 Cl61 111.4(5) . . no
Cl62 C60 Cl61 108.4(5) . . no
Cl65 C60 Cl61 132.4(7) . . no
Cl64 C60 Cl66 108.1(6) . . no
Cl63 C60 Cl66 18.8(4) . . no
Cl62 C60 Cl66 128.2(7) . . no
Cl65 C60 Cl66 106.1(6) . . no
Cl61 C60 Cl66 94.1(5) . . no
Cl64 Cl61 C60 70.6(8) . . no
Cl65 Cl62 C60 76.2(7) . . no
Cl65 Cl62 Cl64 116.3(7) . . no
C60 Cl62 Cl64 44.7(3) . . no
Cl66 Cl63 C60 91.6(10) . . no
Cl66 Cl63 Cl65 135.0(11) . . no
C60 Cl63 Cl65 47.2(3) . . no
Cl61 Cl64 C60 88.7(9) . . no
Cl61 Cl64 Cl62 136.2(9) . . no
C60 Cl64 Cl62 47.5(3) . . no
Cl62 Cl65 C60 76.1(7) . . no
Cl62 Cl65 Cl63 115.7(7) . . no
C60 Cl65 Cl63 44.4(3) . . no
Cl63 Cl66 C60 69.6(9) . . no
Cl75 C70 Cl73 74.2(5) . . no
Cl75 C70 Cl71 129.8(6) . . no
Cl73 C70 Cl71 116.3(5) . . no
Cl75 C70 Cl74 110.6(6) . . no
Cl73 C70 Cl74 129.4(6) . . no
Cl71 C70 Cl74 23.2(3) . . no
Cl75 C70 Cl72 30.5(4) . . no
Cl73 C70 Cl72 104.5(4) . . no
Cl71 C70 Cl72 112.0(5) . . no
Cl74 C70 Cl72 89.0(4) . . no
Cl75 C70 Cl76 106.1(5) . . no
Cl73 C70 Cl76 33.5(3) . . no
Cl71 C70 Cl76 88.0(5) . . no
Cl74 C70 Cl76 107.8(5) . . no
Cl72 C70 Cl76 135.1(6) . . no
Cl74 Cl71 C70 78.8(6) . . no
Cl74 Cl71 Cl76 119.2(7) . . no
C70 Cl71 Cl76 47.8(3) . . no
Cl75 Cl72 C70 69.7(6) . . no
Cl75 Cl72 Cl74 103.1(7) . . no
C70 Cl72 Cl74 44.3(3) . . no
Cl76 Cl73 C70 79.2(5) . . no
Cl76 Cl73 Cl75 129.1(6) . . no
C70 Cl73 Cl75 52.8(3) . . no
Cl71 Cl74 C70 78.0(6) . . no
Cl71 Cl74 Cl72 124.0(7) . . no
C70 Cl74 Cl72 46.7(3) . . no
Cl72 Cl75 C70 79.9(6) . . no
Cl72 Cl75 Cl73 132.5(7) . . no
C70 Cl75 Cl73 53.0(3) . . no
Cl73 Cl76 C70 67.4(5) . . no
Cl73 Cl76 Cl71 106.0(5) . . no
C70 Cl76 Cl71 44.2(3) . . no
Cl81 C80 Cl83 112.1(6) . . no
Cl81 C80 Cl82 109.5(8) . . no
Cl83 C80 Cl82 109.4(8) . . no
OW8 C90 Cl93 116.6(9) . . no
OW8 C90 Cl94 93.8(8) . . no
Cl93 C90 Cl94 90.5(11) . . no
OW8 C90 Cl91 14.9(5) . . no
Cl93 C90 Cl91 118.8(8) . . no
Cl94 C90 Cl91 108.3(6) . . no
OW8 C90 Cl92 124.4(8) . . no
Cl93 C90 Cl92 111.6(7) . . no
Cl94 C90 Cl92 112.2(7) . . no
Cl91 C90 Cl92 113.2(6) . . no
OW8 C90 OW6 119.0(9) . . no
Cl93 C90 OW6 103.1(10) . . no
Cl94 C90 OW6 39.5(5) . . no
Cl91 C90 OW6 128.5(8) . . no
Cl92 C90 OW6 72.8(6) . . no
OW7 Cl92 C90 138.2(7) . . no
OW7 Cl92 OW6 154.2(7) . . no
C90 Cl92 OW6 54.3(5) . . no
C90 Cl93 Cl94 45.0(6) . . no
OW6 Cl94 OW10 174.9(12) . . no
OW6 Cl94 C90 72.0(7) . . no
OW10 Cl94 C90 111.3(8) . . no
OW6 Cl94 Cl93 90.6(8) . . no
OW10 Cl94 Cl93 94.4(7) . . no
C90 Cl94 Cl93 44.5(6) . . no
CO1 OW1 OC1 0(4) 2_554 2_554 no
CO1 OW1 OC1 159(5) 2_554 . no
OC1 OW1 OC1 159(5) 2_554 . no
Cl94 OW6 C90 68.5(7) . . no
Cl94 OW6 Cl92 121.3(8) . . no
C90 OW6 Cl92 52.9(4) . . no
OW10 OW10 Cl94 140.2(8) 2_755 . no
OW1 OC1 CO1 11(3) . 2_554 no
OW1 OC1 OC1 11(3) . 2_554 no
CO1 OC1 OC1 0.0(12) 2_554 2_554 no
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 O1 1.919(6) . yes
Zn1 O1 1.919(6) 2_655 no
Zn1 N6 2.000(7) . yes
Zn1 N6 2.000(7) 2_655 no
Zn2 O3 1.921(6) 2_655 yes
Zn2 O2 1.921(5) . yes
Zn2 N4 2.014(7) 2_655 yes
Zn2 N2 2.016(6) . yes
O1 C1 1.310(8) . no
O2 C28 1.312(8) . no
O3 C46 1.282(9) . no
O3 Zn2 1.921(6) 2_655 no
N1 C11 1.266(10) . no
N1 C12 1.474(10) . no
N2 C18 1.306(9) . no
N2 C17 1.463(9) . no
N3 C29 1.241(9) . no
N3 C30 1.488(9) . no
N4 C36 1.246(9) . no
N4 C35 1.493(11) . no
N4 Zn2 2.014(7) 2_655 no
N5 C47 1.335(12) . no
N5 C48 1.437(11) . no
N6 C54 1.279(10) . no
N6 C53 1.469(10) . no
C1 C10 1.420(11) . no
C1 C2 1.425(12) . no
C2 C3 1.406(11) . no
C2 C54 1.448(13) . no
C3 C4 1.393(12) . no
C4 C9 1.399(13) . no
C4 C5 1.505(12) . no
C5 C8 1.412(18) . no
C5 C7 1.507(15) . no
C5 C6 1.61(2) . no
C9 C10 1.367(10) . no
C10 C11 1.489(11) . no
C12 C13 1.533(11) . no
C12 C17 1.545(12) . no
C13 C14 1.510(13) . no
C14 C15 1.538(14) . no
C15 C16 1.545(11) . no
C16 C17 1.511(10) . no
C18 C19 1.442(10) . no
C19 C20 1.391(9) . no
C19 C28 1.418(10) . no
C20 C21 1.419(11) . no
C21 C26 1.419(10) . no
C21 C22 1.512(9) . no
C22 C24 1.511(12) . no
C22 C23 1.511(15) . no
C22 C25 1.536(11) . no
C26 C27 1.415(10) . no
C27 C28 1.407(10) . no
C27 C29 1.481(9) . no
C30 C31 1.505(12) . no
C30 C35 1.541(10) . no
C31 C32 1.532(12) . no
C32 C33 1.504(14) . no
C33 C34 1.522(15) . no
C34 C35 1.514(11) . no
C36 C37 1.489(12) . no
C37 C38 1.416(11) . no
C37 C46 1.427(12) . no
C38 C39 1.365(14) . no
C39 C44 1.371(15) . no
C39 C40 1.550(12) . no
C40 C41 1.454(16) . no
C40 C42 1.465(18) . no
C40 C43 1.591(18) . no
C44 C45 1.364(12) . no
C45 C46 1.424(12) . no
C45 C47 1.467(13) . no
C48 C53 1.548(12) . no
C48 C49 1.565(10) . no
C49 C50 1.531(12) . no
C50 C51 1.536(13) . no
C51 C52 1.517(13) . no
C52 C53 1.535(13) . no
C60 Cl64 1.690(8) . no
C60 Cl63 1.691(8) . no
C60 Cl62 1.773(8) . no
C60 Cl65 1.774(9) . no
C60 Cl61 1.792(8) . no
C60 Cl66 1.803(9) . no
Cl61 Cl64 0.633(10) . no
Cl62 Cl65 0.850(12) . no
Cl62 Cl64 2.401(10) . no
Cl63 Cl66 0.583(13) . no
Cl63 Cl65 2.417(12) . no
C70 Cl75 1.716(8) . no
C70 Cl73 1.720(7) . no
C70 Cl71 1.724(7) . no
C70 Cl74 1.729(7) . no
C70 Cl72 1.801(8) . no
C70 Cl76 1.830(8) . no
Cl71 Cl74 0.695(7) . no
Cl71 Cl76 2.471(10) . no
Cl72 Cl75 0.927(12) . no
Cl72 Cl74 2.475(9) . no
Cl73 Cl76 1.028(9) . no
Cl73 Cl75 2.072(12) . no
C80 Cl81 1.746(17) . no
C80 Cl83 1.755(16) . no
C80 Cl82 1.764(12) . no
C90 OW8 1.593(17) . no
C90 Cl93 1.718(9) . no
C90 Cl94 1.732(10) . no
C90 Cl91 1.733(9) . no
C90 Cl92 1.737(9) . no
C90 OW6 1.771(15) . no
Cl92 OW7 1.661(13) . no
Cl92 OW6 2.082(13) . no
Cl93 Cl94 2.45(2) . no
Cl94 OW6 1.184(14) . no
Cl94 OW10 1.690(15) . no
OW1 CO1 0.555(14) 2_554 no
OW1 OC1 0.555(14) 2_554 no
OW1 OC1 0.555(14) . no
OW9 OW9 0.962(15) 2_756 no
OW10 OW10 1.53(2) 2_755 no
OC1 CO1 1.09(3) 2_554 no
OC1 OC1 1.09(3) 2_554 no
