#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:38:45 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/46/7104670.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_7104670
loop_
_publ_author_name
'Bullock, Sam'
'Gillie, Lisa J'
'Harding, Lindsay P'
'Rice, Craig R'
'Riis-Johannessen, Thomas'
'Whitehead, Martina'
_publ_section_title
;
 Isomeric pyridyl-thiazole donor units for metal ion recognition in bi-
 and tri-metallic helicates.
;
_journal_issue                   32
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4856
_journal_page_last               4858
_journal_paper_doi               10.1039/b908911j
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         '[Zn2(C28H20N6S2O)2][ClO4]4.3MeCN.1Et2O'
_chemical_formula_sum            'C66 H59 Cl4 N15 O19 S4 Zn2'
_chemical_formula_weight         1767.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.2690(10)
_cell_angle_beta                 97.5310(10)
_cell_angle_gamma                99.0220(10)
_cell_formula_units_Z            2
_cell_length_a                   12.4711(7)
_cell_length_b                   14.3884(9)
_cell_length_c                   22.2744(13)
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     3817.0(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'frames each covering 0.3° inω'
_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  0.0745
_diffrn_reflns_av_sigmaI/netI    0.0907
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            67179
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         0.95
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     882
_refine_ls_number_reflns         17470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.881
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0561
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1628
_reflns_number_gt                10293
_reflns_number_total             17470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b908911j.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7104670
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.84468(4) 0.82380(3) 0.62218(2) 0.03023(13) Uani 1 1 d . . .
Zn2 Zn 0.61900(4) 0.59393(3) 0.84630(2) 0.02886(12) Uani 1 1 d . . .
N11 N 1.0224(3) 0.8647(2) 0.62723(15) 0.0286(7) Uani 1 1 d . . .
C12 C 1.0734(3) 0.7884(3) 0.61317(17) 0.0280(8) Uani 1 1 d . . .
C13 C 1.1862(3) 0.8009(3) 0.6192(2) 0.0389(10) Uani 1 1 d . . .
H13 H 1.2203 0.7468 0.6080 0.047 Uiso 1 1 calc R . .
C14 C 1.2499(4) 0.8915(3) 0.6413(2) 0.0418(11) Uani 1 1 d . . .
H14 H 1.3279 0.9007 0.6463 0.050 Uiso 1 1 calc R . .
C15 C 1.1976(4) 0.9689(3) 0.6562(2) 0.0451(11) Uani 1 1 d . . .
H15 H 1.2396 1.0323 0.6714 0.054 Uiso 1 1 calc R . .
C16 C 1.0847(3) 0.9536(3) 0.6488(2) 0.0366(10) Uani 1 1 d . . .
H16 H 1.0495 1.0071 0.6591 0.044 Uiso 1 1 calc R . .
N21 N 0.8888(2) 0.6983(2) 0.59584(15) 0.0274(7) Uani 1 1 d . . .
C22 C 0.8254(3) 0.6124(3) 0.58154(18) 0.0289(9) Uani 1 1 d . . .
S23 S 0.89680(9) 0.52132(7) 0.56404(5) 0.0345(2) Uani 1 1 d . . .
C24 C 1.0176(3) 0.6038(3) 0.57769(18) 0.0324(9) Uani 1 1 d . . .
H24 H 1.0880 0.5879 0.5744 0.039 Uiso 1 1 calc R . .
C25 C 0.9982(3) 0.6955(3) 0.59396(17) 0.0277(8) Uani 1 1 d . . .
N31 N 0.6817(2) 0.6872(2) 0.61469(14) 0.0243(7) Uani 1 1 d . . .
C32 C 0.7090(3) 0.6034(3) 0.58686(17) 0.0261(8) Uani 1 1 d . . .
C33 C 0.6338(3) 0.5176(3) 0.56639(17) 0.0311(9) Uani 1 1 d . . .
H33 H 0.6558 0.4607 0.5465 0.037 Uiso 1 1 calc R . .
C34 C 0.5263(3) 0.5165(3) 0.57553(19) 0.0343(10) Uani 1 1 d . . .
H34 H 0.4731 0.4584 0.5620 0.041 Uiso 1 1 calc R . .
C35 C 0.4969(3) 0.5997(3) 0.60422(18) 0.0316(9) Uani 1 1 d . . .
H35 H 0.4232 0.6001 0.6109 0.038 Uiso 1 1 calc R . .
C36 C 0.5774(3) 0.6843(3) 0.62367(17) 0.0284(8) Uani 1 1 d . . .
C37 C 0.5497(3) 0.7793(3) 0.65490(19) 0.0302(9) Uani 1 1 d . . .
H37A H 0.6140 0.8164 0.6859 0.045 Uiso 1 1 calc R . .
H37B H 0.5355 0.8177 0.6233 0.045 Uiso 1 1 calc R . .
O1 O 0.4563(2) 0.76676(19) 0.68497(12) 0.0285(6) Uani 1 1 d . . .
N41 N 0.6201(2) 0.7652(2) 0.83101(14) 0.0250(7) Uani 1 1 d . . .
C42 C 0.6831(3) 0.8271(3) 0.88126(17) 0.0226(8) Uani 1 1 d . . .
C43 C 0.6842(3) 0.9250(3) 0.89356(19) 0.0300(9) Uani 1 1 d . . .
H43 H 0.7293 0.9664 0.9295 0.036 Uiso 1 1 calc R . .
C44 C 0.6189(3) 0.9618(3) 0.85284(19) 0.0327(9) Uani 1 1 d . . .
H44 H 0.6189 1.0291 0.8599 0.039 Uiso 1 1 calc R . .
C45 C 0.5539(3) 0.8997(3) 0.80184(19) 0.0323(9) Uani 1 1 d . . .
H45 H 0.5078 0.9238 0.7735 0.039 Uiso 1 1 calc R . .
C46 C 0.5555(3) 0.8011(3) 0.79166(17) 0.0256(8) Uani 1 1 d . . .
C47 C 0.4788(3) 0.7285(3) 0.73944(18) 0.0305(9) Uani 1 1 d . . .
H47A H 0.5122 0.6707 0.7286 0.046 Uiso 1 1 calc R . .
H47B H 0.4086 0.7082 0.7537 0.046 Uiso 1 1 calc R . .
N51 N 0.7267(2) 0.6856(2) 0.91309(14) 0.0235(7) Uani 1 1 d . . .
C52 C 0.7457(3) 0.7801(3) 0.92266(17) 0.0261(8) Uani 1 1 d . . .
S53 S 0.84434(8) 0.83274(7) 0.98676(5) 0.0335(2) Uani 1 1 d . . .
C54 C 0.8566(3) 0.7213(3) 0.99999(19) 0.0322(9) Uani 1 1 d . . .
H54 H 0.9054 0.7101 1.0332 0.039 Uiso 1 1 calc R . .
C55 C 0.7870(3) 0.6513(3) 0.95637(17) 0.0255(8) Uani 1 1 d . . .
N61 N 0.6853(3) 0.4993(2) 0.89948(15) 0.0285(7) Uani 1 1 d . . .
C62 C 0.7655(3) 0.5454(3) 0.94809(19) 0.0292(9) Uani 1 1 d . . .
C63 C 0.8191(4) 0.4967(3) 0.9859(2) 0.0449(11) Uani 1 1 d . . .
H63 H 0.8757 0.5305 1.0193 0.054 Uiso 1 1 calc R . .
C64 C 0.7891(4) 0.3970(4) 0.9743(2) 0.0530(13) Uani 1 1 d . . .
H64 H 0.8247 0.3616 1.0000 0.064 Uiso 1 1 calc R . .
C65 C 0.7076(5) 0.3500(3) 0.9254(3) 0.0555(14) Uani 1 1 d . . .
H65 H 0.6858 0.2818 0.9169 0.067 Uiso 1 1 calc R . .
C66 C 0.6587(4) 0.4029(3) 0.8894(2) 0.0388(10) Uani 1 1 d . . .
H66 H 0.6028 0.3698 0.8554 0.047 Uiso 1 1 calc R . .
N71 N 0.7618(3) 0.8627(2) 0.54338(15) 0.0282(7) Uani 1 1 d . . .
C72 C 0.7080(3) 0.9377(3) 0.55724(18) 0.0265(8) Uani 1 1 d . . .
C73 C 0.6487(3) 0.9711(3) 0.51188(18) 0.0280(8) Uani 1 1 d . . .
H73 H 0.6119 1.0235 0.5226 0.034 Uiso 1 1 calc R . .
C74 C 0.6443(3) 0.9269(3) 0.4510(2) 0.0362(10) Uani 1 1 d . . .
H74 H 0.6036 0.9484 0.4190 0.043 Uiso 1 1 calc R . .
C75 C 0.6982(4) 0.8518(3) 0.4361(2) 0.0397(11) Uani 1 1 d . . .
H75 H 0.6962 0.8215 0.3939 0.048 Uiso 1 1 calc R . .
C76 C 0.7556(4) 0.8208(3) 0.48357(19) 0.0346(9) Uani 1 1 d . . .
H76 H 0.7919 0.7679 0.4733 0.042 Uiso 1 1 calc R . .
N81 N 0.7880(2) 0.9382(2) 0.66167(15) 0.0252(7) Uani 1 1 d . . .
C82 C 0.8014(3) 0.9791(3) 0.72073(18) 0.0251(8) Uani 1 1 d . . .
S83 S 0.72980(10) 1.07153(8) 0.73419(5) 0.0383(3) Uani 1 1 d . . .
C84 C 0.6841(3) 1.0538(3) 0.65633(19) 0.0340(9) Uani 1 1 d . . .
H84 H 0.6377 1.0908 0.6381 0.041 Uiso 1 1 calc R . .
C85 C 0.7229(3) 0.9799(3) 0.62420(18) 0.0273(8) Uani 1 1 d . . .
N91 N 0.8956(2) 0.8572(2) 0.74287(14) 0.0264(7) Uani 1 1 d . . .
C92 C 0.8674(3) 0.9424(3) 0.76641(18) 0.0272(8) Uani 1 1 d . . .
C93 C 0.8990(3) 0.9905(3) 0.82762(18) 0.0319(9) Uani 1 1 d . . .
H93 H 0.8781 1.0506 0.8421 0.038 Uiso 1 1 calc R . .
C94 C 0.9621(3) 0.9495(3) 0.86772(19) 0.0325(9) Uani 1 1 d . . .
H94 H 0.9843 0.9805 0.9103 0.039 Uiso 1 1 calc R . .
C95 C 0.9918(3) 0.8623(3) 0.84426(19) 0.0306(9) Uani 1 1 d . . .
H95 H 1.0354 0.8329 0.8705 0.037 Uiso 1 1 calc R . .
C96 C 0.9570(3) 0.8185(3) 0.78178(18) 0.0258(8) Uani 1 1 d . . .
C97 C 0.9888(3) 0.7249(3) 0.75326(19) 0.0321(9) Uani 1 1 d . . .
H97A H 0.9275 0.6867 0.7207 0.048 Uiso 1 1 calc R . .
H97B H 1.0537 0.7392 0.7331 0.048 Uiso 1 1 calc R . .
O2 O 1.0138(2) 0.66893(19) 0.79716(12) 0.0302(6) Uani 1 1 d . . .
N101 N 0.7405(3) 0.5291(2) 0.76739(14) 0.0304(8) Uani 1 1 d . . .
C102 C 0.6764(4) 0.4542(3) 0.72416(19) 0.0367(10) Uani 1 1 d . . .
C103 C 0.7181(5) 0.3918(3) 0.6818(2) 0.0519(14) Uani 1 1 d . . .
H103 H 0.6709 0.3393 0.6529 0.062 Uiso 1 1 calc R . .
C104 C 0.8304(5) 0.4082(3) 0.6827(2) 0.0514(14) Uani 1 1 d . . .
H104 H 0.8616 0.3674 0.6537 0.062 Uiso 1 1 calc R . .
C105 C 0.8974(4) 0.4842(3) 0.7259(2) 0.0429(11) Uani 1 1 d . . .
H105 H 0.9748 0.4962 0.7270 0.051 Uiso 1 1 calc R . .
C106 C 0.8491(4) 0.5430(3) 0.76800(18) 0.0323(9) Uani 1 1 d . . .
C107 C 0.9189(3) 0.6260(3) 0.81770(19) 0.0344(9) Uani 1 1 d . . .
H07A H 0.8740 0.6755 0.8294 0.052 Uiso 1 1 calc R . .
H07B H 0.9421 0.6018 0.8551 0.052 Uiso 1 1 calc R . .
N111 N 0.5278(3) 0.5033(2) 0.77347(17) 0.0362(8) Uani 1 1 d . . .
C112 C 0.5595(4) 0.4469(3) 0.7282(2) 0.0420(11) Uani 1 1 d . . .
S113 S 0.45116(14) 0.37123(10) 0.67766(6) 0.0672(5) Uani 1 1 d . . .
C114 C 0.3618(4) 0.4198(4) 0.7213(2) 0.0581(15) Uani 1 1 d . . .
H114 H 0.2840 0.4002 0.7118 0.070 Uiso 1 1 calc R . .
C115 C 0.4152(4) 0.4892(3) 0.7707(2) 0.0481(13) Uani 1 1 d . . .
N121 N 0.4571(3) 0.6069(3) 0.86396(18) 0.0369(8) Uani 1 1 d . . .
C122 C 0.3760(3) 0.5526(3) 0.8203(2) 0.0434(12) Uani 1 1 d . . .
C123 C 0.2670(4) 0.5626(5) 0.8191(3) 0.0687(18) Uani 1 1 d . . .
H123 H 0.2107 0.5238 0.7872 0.082 Uiso 1 1 calc R . .
C124 C 0.2431(5) 0.6296(5) 0.8651(4) 0.0741(19) Uani 1 1 d . . .
H124 H 0.1689 0.6369 0.8659 0.089 Uiso 1 1 calc R . .
C125 C 0.3245(4) 0.6864(4) 0.9102(3) 0.0658(17) Uani 1 1 d . . .
H125 H 0.3080 0.7339 0.9419 0.079 Uiso 1 1 calc R . .
C126 C 0.4319(4) 0.6732(3) 0.9086(2) 0.0464(12) Uani 1 1 d . . .
H126 H 0.4892 0.7121 0.9400 0.056 Uiso 1 1 calc R . .
Cl1A Cl 0.14421(8) 0.84297(7) 0.00985(5) 0.0313(2) Uani 1 1 d . . .
O1A O 0.1193(2) 0.93032(19) -0.00551(14) 0.0419(8) Uani 1 1 d . . .
O2A O 0.0931(3) 0.8248(2) 0.06177(14) 0.0494(9) Uani 1 1 d . . .
O3A O 0.2619(2) 0.8520(2) 0.02622(16) 0.0461(8) Uani 1 1 d . . .
O4A O 0.1025(2) 0.76371(19) -0.04273(13) 0.0335(6) Uani 1 1 d . . .
Cl1B Cl 0.39138(9) 0.76328(7) 0.48685(5) 0.0340(2) Uani 1 1 d . . .
O1B O 0.3741(3) 0.7985(2) 0.43056(14) 0.0562(10) Uani 1 1 d . . .
O2B O 0.4095(3) 0.8438(2) 0.53858(13) 0.0420(7) Uani 1 1 d . . .
O3B O 0.4851(3) 0.7171(2) 0.48729(15) 0.0458(8) Uani 1 1 d . . .
O4B O 0.2963(3) 0.6949(2) 0.48985(18) 0.0546(9) Uani 1 1 d . . .
Cl1C Cl 0.13959(9) 0.40156(7) 0.60703(5) 0.0363(2) Uani 1 1 d . . .
O1C O 0.2309(3) 0.4447(4) 0.5849(2) 0.0869(14) Uani 1 1 d . . .
O2C O 0.1189(4) 0.4619(3) 0.66046(17) 0.0835(15) Uani 1 1 d . . .
O3C O 0.1610(3) 0.3137(2) 0.62312(17) 0.0699(12) Uani 1 1 d . . .
O4C O 0.0454(3) 0.3815(2) 0.55902(15) 0.0548(9) Uani 1 1 d . . .
Cl1D Cl 0.4948(3) 0.1836(3) 0.76305(16) 0.0325(9) Uiso 0.419(7) 1 d P A 1
O1D O 0.4360(6) 0.2538(6) 0.7883(4) 0.048(2) Uiso 0.419(7) 1 d P A 1
O2D O 0.5912(8) 0.2259(7) 0.7541(5) 0.041(3) Uiso 0.419(7) 1 d P A 1
O3D O 0.4974(9) 0.1188(9) 0.8035(5) 0.072(3) Uiso 0.419(7) 1 d P A 1
O4D O 0.4234(9) 0.1340(8) 0.7039(6) 0.090(4) Uiso 0.419(7) 1 d P A 1
Cl1E Cl 0.4820(2) 0.1567(2) 0.75681(12) 0.0367(7) Uiso 0.581(7) 1 d P A 2
O1E O 0.3869(5) 0.2014(5) 0.7506(3) 0.059(2) Uiso 0.581(7) 1 d P A 2
O2E O 0.5770(6) 0.2139(5) 0.7356(4) 0.0408(19) Uiso 0.581(7) 1 d P A 2
O3E O 0.5227(6) 0.1553(5) 0.8226(3) 0.057(2) Uiso 0.581(7) 1 d P A 2
O4E O 0.4587(5) 0.0650(4) 0.7197(3) 0.0514(19) Uiso 0.581(7) 1 d P A 2
N1F N 0.9358(6) 0.1466(5) 0.6502(4) 0.079(3) Uiso 0.672(7) 1 d PG B 1
C1F C 0.9214(4) 0.1515(3) 0.5991(3) 0.056(2) Uiso 0.672(7) 1 d PG B 1
C2F C 0.9033(7) 0.1594(6) 0.5338(4) 0.056(2) Uiso 0.672(7) 1 d PG B 1
H1F H 0.9222 0.1037 0.5092 0.084 Uiso 0.672(7) 1 d PG B 1
H2F H 0.9460 0.2176 0.5286 0.084 Uiso 0.672(7) 1 d PG B 1
H3F H 0.8275 0.1614 0.5212 0.084 Uiso 0.672(7) 1 d PG B 1
N1G N 0.9799(12) 0.0370(10) 0.5166(6) 0.079(5) Uiso 0.328(7) 1 d PG . 2
C1G C 0.9385(8) 0.0968(7) 0.5330(4) 0.043(4) Uiso 0.328(7) 1 d PG B 2
C2G C 0.8857(16) 0.1738(13) 0.5533(9) 0.070(6) Uiso 0.328(7) 1 d PG B 2
H1G H 0.8378 0.1544 0.5783 0.104 Uiso 0.328(7) 1 d PG B 2
H2G H 0.8499 0.1921 0.5203 0.104 Uiso 0.328(7) 1 d PG B 2
H3G H 0.9371 0.2260 0.5753 0.104 Uiso 0.328(7) 1 d PG B 2
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'
S S 0.1246 0.1234 '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
N21 Zn1 N81 168.48(13) . . ?
N21 Zn1 N71 109.42(13) . . ?
N81 Zn1 N71 78.26(13) . . ?
N21 Zn1 N11 77.42(12) . . ?
N81 Zn1 N11 108.67(12) . . ?
N71 Zn1 N11 109.35(12) . . ?
N111 Zn2 N51 172.44(14) . . ?
N111 Zn2 N121 78.66(15) . . ?
N51 Zn2 N121 108.41(13) . . ?
N111 Zn2 N61 102.77(13) . . ?
N51 Zn2 N61 77.64(12) . . ?
N121 Zn2 N61 110.00(13) . . ?
C16 N11 C12 118.7(3) . . ?
C16 N11 Zn1 127.1(3) . . ?
C12 N11 Zn1 113.7(2) . . ?
N11 C12 C13 121.1(4) . . ?
N11 C12 C25 113.8(3) . . ?
C13 C12 C25 125.0(4) . . ?
C12 C13 C14 120.1(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 118.5(4) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
N11 C16 C15 121.9(4) . . ?
N11 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C22 N21 C25 113.3(3) . . ?
C22 N21 Zn1 127.4(3) . . ?
C25 N21 Zn1 119.3(2) . . ?
N21 C22 C32 119.5(3) . . ?
N21 C22 S23 112.8(3) . . ?
C32 C22 S23 127.5(3) . . ?
C22 S23 C24 90.40(19) . . ?
C25 C24 S23 110.5(3) . . ?
C25 C24 H24 124.8 . . ?
S23 C24 H24 124.8 . . ?
C24 C25 N21 113.0(4) . . ?
C24 C25 C12 131.2(4) . . ?
N21 C25 C12 115.7(3) . . ?
C36 N31 C32 117.4(3) . . ?
N31 C32 C33 123.1(4) . . ?
N31 C32 C22 113.5(3) . . ?
C33 C32 C22 123.4(3) . . ?
C34 C33 C32 118.6(4) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C35 C34 C33 119.5(4) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 118.9(4) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
N31 C36 C35 122.5(4) . . ?
N31 C36 C37 115.9(3) . . ?
C35 C36 C37 121.6(4) . . ?
O1 C37 C36 112.9(3) . . ?
O1 C37 H37A 109.0 . . ?
C36 C37 H37A 109.0 . . ?
O1 C37 H37B 109.0 . . ?
C36 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C37 O1 C47 112.0(3) . . ?
C46 N41 C42 118.2(3) . . ?
N41 C42 C43 122.9(4) . . ?
N41 C42 C52 113.7(3) . . ?
C43 C42 C52 123.3(3) . . ?
C44 C43 C42 118.9(4) . . ?
C44 C43 H43 120.6 . . ?
C42 C43 H43 120.6 . . ?
C45 C44 C43 118.9(4) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C44 C45 C46 120.0(4) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
N41 C46 C45 121.2(4) . . ?
N41 C46 C47 116.4(3) . . ?
C45 C46 C47 122.2(4) . . ?
O1 C47 C46 112.2(3) . . ?
O1 C47 H47A 109.2 . . ?
C46 C47 H47A 109.2 . . ?
O1 C47 H47B 109.2 . . ?
C46 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C52 N51 C55 113.6(3) . . ?
C52 N51 Zn2 126.9(3) . . ?
C55 N51 Zn2 119.4(2) . . ?
N51 C52 C42 119.6(3) . . ?
N51 C52 S53 112.0(3) . . ?
C42 C52 S53 128.4(3) . . ?
C54 S53 C52 90.26(19) . . ?
C55 C54 S53 110.4(3) . . ?
C55 C54 H54 124.8 . . ?
S53 C54 H54 124.8 . . ?
C54 C55 N51 113.7(3) . . ?
C54 C55 C62 131.2(4) . . ?
N51 C55 C62 115.1(3) . . ?
C66 N61 C62 117.7(4) . . ?
C66 N61 Zn2 128.3(3) . . ?
C62 N61 Zn2 114.0(2) . . ?
N61 C62 C63 122.1(4) . . ?
N61 C62 C55 113.7(3) . . ?
C63 C62 C55 124.2(4) . . ?
C62 C63 C64 118.7(5) . . ?
C62 C63 H63 120.7 . . ?
C64 C63 H63 120.7 . . ?
C65 C64 C63 119.4(5) . . ?
C65 C64 H64 120.3 . . ?
C63 C64 H64 120.3 . . ?
C66 C65 C64 118.7(5) . . ?
C66 C65 H65 120.6 . . ?
C64 C65 H65 120.6 . . ?
N61 C66 C65 123.4(4) . . ?
N61 C66 H66 118.3 . . ?
C65 C66 H66 118.3 . . ?
C76 N71 C72 118.1(3) . . ?
C76 N71 Zn1 127.3(3) . . ?
C72 N71 Zn1 114.6(3) . . ?
N71 C72 C73 122.2(4) . . ?
N71 C72 C85 113.4(3) . . ?
C73 C72 C85 124.4(3) . . ?
C74 C73 C72 118.3(4) . . ?
C74 C73 H73 120.8 . . ?
C72 C73 H73 120.8 . . ?
C73 C74 C75 120.4(4) . . ?
C73 C74 H74 119.8 . . ?
C75 C74 H74 119.8 . . ?
C74 C75 C76 118.7(4) . . ?
C74 C75 H75 120.6 . . ?
C76 C75 H75 120.6 . . ?
N71 C76 C75 122.3(4) . . ?
N71 C76 H76 118.9 . . ?
C75 C76 H76 118.9 . . ?
C82 N81 C85 113.7(3) . . ?
C82 N81 Zn1 128.2(3) . . ?
C85 N81 Zn1 118.1(2) . . ?
N81 C82 C92 120.2(3) . . ?
N81 C82 S83 112.1(3) . . ?
C92 C82 S83 127.6(3) . . ?
C84 S83 C82 90.36(19) . . ?
C85 C84 S83 110.8(3) . . ?
C85 C84 H84 124.6 . . ?
S83 C84 H84 124.6 . . ?
C84 C85 N81 113.0(3) . . ?
C84 C85 C72 131.5(4) . . ?
N81 C85 C72 115.4(3) . . ?
C96 N91 C92 117.5(3) . . ?
N91 C92 C93 123.4(4) . . ?
N91 C92 C82 113.6(3) . . ?
C93 C92 C82 123.0(3) . . ?
C92 C93 C94 118.7(4) . . ?
C92 C93 H93 120.7 . . ?
C94 C93 H93 120.7 . . ?
C95 C94 C93 118.6(4) . . ?
C95 C94 H94 120.7 . . ?
C93 C94 H94 120.7 . . ?
C94 C95 C96 119.2(4) . . ?
C94 C95 H95 120.4 . . ?
C96 C95 H95 120.4 . . ?
N91 C96 C95 122.6(3) . . ?
N91 C96 C97 115.7(3) . . ?
C95 C96 C97 121.6(4) . . ?
O2 C97 C96 113.0(3) . . ?
O2 C97 H97A 109.0 . . ?
C96 C97 H97A 109.0 . . ?
O2 C97 H97B 109.0 . . ?
C96 C97 H97B 109.0 . . ?
H97A C97 H97B 107.8 . . ?
C97 O2 C107 112.8(3) . . ?
C106 N101 C102 117.7(3) . . ?
N101 C102 C103 123.4(5) . . ?
N101 C102 C112 112.4(4) . . ?
C103 C102 C112 124.2(4) . . ?
C104 C103 C102 117.9(4) . . ?
C104 C103 H103 121.0 . . ?
C102 C103 H103 121.0 . . ?
C103 C104 C105 119.9(4) . . ?
C103 C104 H104 120.1 . . ?
C105 C104 H104 120.1 . . ?
C104 C105 C106 118.8(5) . . ?
C104 C105 H105 120.6 . . ?
C106 C105 H105 120.6 . . ?
N101 C106 C105 122.3(4) . . ?
N101 C106 C107 116.6(3) . . ?
C105 C106 C107 121.1(4) . . ?
O2 C107 C106 112.0(3) . . ?
O2 C107 H07A 109.2 . . ?
C106 C107 H07A 109.2 . . ?
O2 C107 H07B 109.2 . . ?
C106 C107 H07B 109.2 . . ?
H07A C107 H07B 107.9 . . ?
C112 N111 C115 113.7(4) . . ?
C112 N111 Zn2 128.5(3) . . ?
C115 N111 Zn2 117.6(3) . . ?
N111 C112 C102 120.3(4) . . ?
N111 C112 S113 112.7(4) . . ?
C102 C112 S113 127.0(4) . . ?
C114 S113 C112 89.6(2) . . ?
C115 C114 S113 111.9(4) . . ?
C115 C114 H114 124.1 . . ?
S113 C114 H114 124.1 . . ?
C114 C115 N111 112.1(5) . . ?
C114 C115 C122 132.5(5) . . ?
N111 C115 C122 115.4(4) . . ?
C122 N121 C126 118.6(4) . . ?
C122 N121 Zn2 114.6(3) . . ?
C126 N121 Zn2 126.0(3) . . ?
N121 C122 C123 122.4(5) . . ?
N121 C122 C115 113.4(4) . . ?
C123 C122 C115 123.9(5) . . ?
C124 C123 C122 118.0(6) . . ?
C124 C123 H123 121.0 . . ?
C122 C123 H123 121.0 . . ?
C123 C124 C125 120.8(5) . . ?
C123 C124 H124 119.6 . . ?
C125 C124 H124 119.6 . . ?
C124 C125 C126 118.4(6) . . ?
C124 C125 H125 120.8 . . ?
C126 C125 H125 120.8 . . ?
N121 C126 C125 121.8(5) . . ?
N121 C126 H126 119.1 . . ?
C125 C126 H126 119.1 . . ?
O1A Cl1A O4A 109.33(17) . . ?
O1A Cl1A O2A 109.7(2) . . ?
O4A Cl1A O2A 109.17(17) . . ?
O1A Cl1A O3A 109.74(18) . . ?
O4A Cl1A O3A 109.81(18) . . ?
O2A Cl1A O3A 109.0(2) . . ?
O2B Cl1B O3B 110.33(19) . . ?
O2B Cl1B O4B 109.9(2) . . ?
O3B Cl1B O4B 109.11(19) . . ?
O2B Cl1B O1B 108.17(18) . . ?
O3B Cl1B O1B 109.5(2) . . ?
O4B Cl1B O1B 109.9(2) . . ?
O1C Cl1C O2C 111.6(3) . . ?
O1C Cl1C O4C 108.5(2) . . ?
O2C Cl1C O4C 109.6(2) . . ?
O1C Cl1C O3C 109.1(3) . . ?
O2C Cl1C O3C 108.0(3) . . ?
O4C Cl1C O3C 110.0(2) . . ?
O2D Cl1D O1D 109.9(6) . . ?
O2D Cl1D O4D 111.5(7) . . ?
O1D Cl1D O4D 103.1(6) . . ?
O2D Cl1D O3D 116.0(7) . . ?
O1D Cl1D O3D 106.3(6) . . ?
O4D Cl1D O3D 109.0(8) . . ?
O4E Cl1E O1E 109.8(4) . . ?
O4E Cl1E O2E 107.7(4) . . ?
O1E Cl1E O2E 110.0(4) . . ?
O4E Cl1E O3E 111.2(4) . . ?
O1E Cl1E O3E 112.5(4) . . ?
O2E Cl1E O3E 105.5(4) . . ?
N1F C1F C2F 179.1 . . ?
H1G C1F H3G 77.7 . . ?
H1G C2F H2G 79.7 . . ?
H1G C2F H3G 71.8 . . ?
H2G C2F H3G 88.4 . . ?
C1G N1G N1G 167.5(17) . 2_756 ?
C1G N1G H1F 25.9 . . ?
N1G N1G H1F 141.7 2_756 . ?
N1G C1G C2G 179.1 . . ?
N1G C1G H1F 98.0 . . ?
C2G C1G H1F 81.2 . . ?
C1G C2G H1F 23.4 . . ?
C1G C2G H2F 85.1 . . ?
C1G C2G H3F 99.7 . . ?
C1G C2G H1G 107.9 . . ?
C1G C2G H2G 110.9 . . ?
H1G C2G H2G 111.4 . . ?
C1G C2G H3G 109.4 . . ?
H1G C2G H3G 109.8 . . ?
H2G C2G H3G 107.4 . . ?
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 N21 1.972(3) . ?
Zn1 N81 1.986(3) . ?
Zn1 N71 2.134(3) . ?
Zn1 N11 2.184(3) . ?
Zn2 N111 1.962(3) . ?
Zn2 N51 1.977(3) . ?
Zn2 N121 2.136(3) . ?
Zn2 N61 2.161(3) . ?
N11 C16 1.350(5) . ?
N11 C12 1.359(5) . ?
C12 C13 1.376(5) . ?
C12 C25 1.458(5) . ?
C13 C14 1.377(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.373(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
N21 C22 1.315(5) . ?
N21 C25 1.377(5) . ?
C22 C32 1.459(5) . ?
C22 S23 1.709(4) . ?
S23 C24 1.717(4) . ?
C24 C25 1.366(5) . ?
C24 H24 0.9500 . ?
N31 C36 1.337(5) . ?
N31 C32 1.359(4) . ?
C32 C33 1.384(5) . ?
C33 C34 1.381(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.370(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.406(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.520(5) . ?
C37 O1 1.423(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
O1 C47 1.440(5) . ?
N41 C46 1.345(5) . ?
N41 C42 1.351(5) . ?
C42 C43 1.379(5) . ?
C42 C52 1.462(5) . ?
C43 C44 1.377(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.371(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.396(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.510(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
N51 C52 1.313(5) . ?
N51 C55 1.360(5) . ?
C52 S53 1.718(4) . ?
S53 C54 1.712(4) . ?
C54 C55 1.355(5) . ?
C54 H54 0.9500 . ?
C55 C62 1.475(5) . ?
N61 C66 1.341(5) . ?
N61 C62 1.357(5) . ?
C62 C63 1.370(6) . ?
C63 C64 1.388(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.372(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.361(6) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
N71 C76 1.338(5) . ?
N71 C72 1.364(5) . ?
C72 C73 1.380(5) . ?
C72 C85 1.471(5) . ?
C73 C74 1.370(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.371(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.384(6) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
N81 C82 1.309(5) . ?
N81 C85 1.374(5) . ?
C82 C92 1.456(5) . ?
C82 S83 1.715(4) . ?
S83 C84 1.709(4) . ?
C84 C85 1.354(5) . ?
C84 H84 0.9500 . ?
N91 C96 1.340(5) . ?
N91 C92 1.354(5) . ?
C92 C93 1.378(5) . ?
C93 C94 1.390(6) . ?
C93 H93 0.9500 . ?
C94 C95 1.387(5) . ?
C94 H94 0.9500 . ?
C95 C96 1.391(5) . ?
C95 H95 0.9500 . ?
C96 C97 1.508(5) . ?
C97 O2 1.417(5) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
O2 C107 1.419(5) . ?
N101 C106 1.335(5) . ?
N101 C102 1.360(5) . ?
C102 C103 1.382(6) . ?
C102 C112 1.461(7) . ?
C103 C104 1.380(7) . ?
C103 H103 0.9500 . ?
C104 C105 1.382(7) . ?
C104 H104 0.9500 . ?
C105 C106 1.399(6) . ?
C105 H105 0.9500 . ?
C106 C107 1.521(6) . ?
C107 H07A 0.9900 . ?
C107 H07B 0.9900 . ?
N111 C112 1.310(6) . ?
N111 C115 1.379(6) . ?
C112 S113 1.715(4) . ?
S113 C114 1.713(6) . ?
C114 C115 1.350(7) . ?
C114 H114 0.9500 . ?
C115 C122 1.476(7) . ?
N121 C122 1.333(6) . ?
N121 C126 1.343(6) . ?
C122 C123 1.387(7) . ?
C123 C124 1.361(9) . ?
C123 H123 0.9500 . ?
C124 C125 1.363(9) . ?
C124 H124 0.9500 . ?
C125 C126 1.385(6) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
Cl1A O1A 1.434(3) . ?
Cl1A O4A 1.440(3) . ?
Cl1A O2A 1.439(3) . ?
Cl1A O3A 1.443(3) . ?
Cl1B O2B 1.432(3) . ?
Cl1B O3B 1.432(3) . ?
Cl1B O4B 1.435(3) . ?
Cl1B O1B 1.445(3) . ?
Cl1C O1C 1.404(4) . ?
Cl1C O2C 1.408(3) . ?
Cl1C O4C 1.432(3) . ?
Cl1C O3C 1.434(4) . ?
Cl1D O2D 1.318(10) . ?
Cl1D O1D 1.411(8) . ?
Cl1D O4D 1.472(12) . ?
Cl1D O3D 1.419(12) . ?
Cl1E O4E 1.378(6) . ?
Cl1E O1E 1.438(7) . ?
Cl1E O2E 1.516(7) . ?
Cl1E O3E 1.493(8) . ?
N1F C1F 1.148(6) . ?
C1F C2F 1.471(7) . ?
C1F H1G 1.0938 . ?
C1F H3G 1.2845 . ?
C2F H1F 0.9584 . ?
C2F H2F 0.9549 . ?
C2F H3F 0.9576 . ?
C2F H1G 1.3708 . ?
C2F H2G 0.9258 . ?
C2F H3G 1.1734 . ?
N1G C1G 1.098(11) . ?
N1G N1G 1.37(3) 2_756 ?
N1G H1F 1.3095 . ?
C1G C2G 1.407(14) . ?
C1G H1F 0.5772 . ?
C2G H1F 1.4370 . ?
C2G H2F 1.1668 . ?
C2G H3F 0.9188 . ?
C2G H1G 0.9167 . ?
C2G H2G 0.9133 . ?
C2G H3G 0.9159 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.307 1.000 728.9 220.0
2 0.211 0.652 0.704 9.2 0.3
3 0.789 0.348 0.296 9.9 0.4
