#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/31/2003165.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003165
loop_
_publ_author_name
'Haller, Kenneth J.'
'Rae, A. David'
'Bygott, Alexia M. T.'
'Hockless, David C. R.'
'Ralph, Stephen F.'
'Geue, Rodney J.'
'Sargeson, Alan M.'
_publ_section_title
;Four-component intergrowth structures of the metal-ion cage complexes
 fac-(1,5,9,13,20-pentamethyl-3,7,11,15,18,22-hexaazabicyclo[7.7.7]tricosane)MII
 diperchlorate hydrate, [M(C₂₂H₄₈N₆)](ClO₄)₂.xH₂O,
 M = Ni, Zn
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              380
_journal_page_last               388
_journal_paper_doi               10.1107/S0108768198012968
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Zn(C~22~H~48~N~6~)](ClO~4~)~2~.xH~2~O'
_chemical_formula_sum            'C22 H48 Cl2 N6 O8 Zn'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.42(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.191(5)
_cell_length_b                   17.678(8)
_cell_length_c                   17.754(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      38.6
_cell_measurement_theta_min      31.9
_cell_volume                     3155(3)
_computing_cell_refinement       'PHILIPS PW1100/20 software'
_computing_data_collection       'PHILIPS PW1100/20 software'
_computing_data_reduction        XTAL_DIFDAT_ADSORB_SORTRF_ADDREF
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'RAELS96 (Rae, 1996)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Philips PW1100/20 4-circle diffractometer'
_diffrn_measurement_method       'ω/2θ scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2798
_diffrn_reflns_theta_max         64.00
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        7.1
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.15
_exptl_absorpt_correction_T_max  0.725
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_type   'analytical  (de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1425.1
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_ls_extinction_coef       0.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.73
_refine_ls_goodness_of_fit_obs   1.78
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2255
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.069
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         0.29
_refine_ls_shift/esd_mean        0.12
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[σ²(Fo)+(0.04Fo)²]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.090
_refine_ls_wR_factor_obs         0.083
_reflns_number_observed          2255
_reflns_number_total             2798
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            ta0004.cif
_cod_data_source_block           Zn
_cod_depositor_comments
;
 Adding _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-04-08

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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)+(0.04Fo)^2^]' 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)+(0.04Fo)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2003165
_cod_database_fobs_code          2003165
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'1/2-x, 1/2-y, -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_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
Zn Zn 0.5005(2) 0.15680(10) 0.25520(10) 0.0430(10) Uani d . . 0.604(4)
C1 C 0.8091(6) 0.1506(3) 0.0856(4) 0.084(2) Uani d . . 0.604(4)
C2 C 0.7066(5) 0.1529(2) 0.1412(3) 0.0590(10) Uani d . . 0.604(4)
C3 C 0.2953(5) 0.1619(2) 0.3732(3) 0.0590(10) Uani d . . 0.604(4)
C4 C 0.1979(6) 0.1638(3) 0.4317(4) 0.084(2) Uani d . . 0.604(4)
C11 C 0.6538(5) 0.2337(3) 0.1399(3) 0.065(2) Uani d . . 0.604(4)
N12 N 0.5206(5) 0.2388(2) 0.1648(2) 0.0570(10) Uani d . . 0.604(4)
C13 C 0.4833(7) 0.3201(3) 0.1721(4) 0.075(2) Uani d . . 0.604(4)
C14 C 0.5238(7) 0.3528(2) 0.2510(4) 0.082(2) Uani d . . 0.604(4)
C14 C 0.5108(19) 0.4389(3) 0.2465(7) 0.150(3) Uani d . . 0.604(4)
C15 C 0.4413(7) 0.3234(3) 0.3080(4) 0.075(2) Uani d . . 0.604(4)
N16 N 0.4810(6) 0.2462(2) 0.3386(2) 0.0570(10) Uani d . . 0.604(4)
C17 C 0.3988(5) 0.2232(3) 0.3975(3) 0.065(2) Uani d . . 0.604(4)
C21 C 0.7811(5) 0.1308(3) 0.2196(3) 0.0580(10) Uani d . . 0.604(4)
N22 N 0.7183(3) 0.1582(3) 0.2851(3) 0.0480(10) Uani d . . 0.604(4)
C23 C 0.7872(6) 0.1234(4) 0.3579(3) 0.069(2) Uani d . . 0.604(4)
C24 C 0.7283(4) 0.0494(3) 0.3784(3) 0.072(2) Uani d . . 0.604(4)
C24 C 0.8269(6) 0.0109(6) 0.4408(5) 0.115(2) Uani d . . 0.604(4)
C25 C 0.5971(5) 0.0582(4) 0.4064(3) 0.0690(10) Uani d . . 0.604(4)
N26 N 0.4812(4) 0.0737(3) 0.3446(3) 0.0560(10) Uani d . . 0.604(4)
C27 C 0.3560(5) 0.0828(3) 0.3778(3) 0.063(2) Uani d . . 0.604(4)
C31 C 0.5978(5) 0.0962(3) 0.1112(3) 0.063(2) Uani d . . 0.604(4)
N32 N 0.5185(5) 0.0692(2) 0.1698(3) 0.0560(10) Uani d . . 0.604(4)
C33 C 0.3964(5) 0.0289(3) 0.1314(4) 0.0690(10) Uani d . . 0.604(4)
C34 C 0.2751(5) 0.0786(3) 0.1123(3) 0.072(2) Uani d . . 0.604(4)
C34 C 0.1725(6) 0.0372(6) 0.0542(5) 0.115(2) Uani d . . 0.604(4)
C35 C 0.2105(6) 0.1000(4) 0.1800(3) 0.069(2) Uani d . . 0.604(4)
N36 N 0.2823(3) 0.1608(3) 0.2293(3) 0.0480(10) Uani d . . 0.604(4)
C37 C 0.2123(5) 0.1779(3) 0.2953(3) 0.0580(10) Uani d . . 0.604(4)
Cl Cl 0.9053(4) 0.35310(10) 0.3671(2) 0.139(5) Uani d . . 0.604(4)
O1 O 0.8938(11) 0.2835(3) 0.3319(6) 0.232(8) Uani d . . 0.604(4)
O2 O 0.8153(10) 0.3581(7) 0.4168(6) 0.413(19) Uani d . . 0.604(4)
O3 O 1.0322(7) 0.3615(5) 0.4068(6) 0.255(8) Uani d . . 0.604(4)
O4 O 0.8801(11) 0.4091(4) 0.3129(5) 0.257(6) Uani d . . 0.604(4)
Cl Cl 0.0648(7) 0.3414(4) 0.1140(7) 0.25(2) Uani d . . 0.301(4)
O1 O 0.1150(17) 0.2949(10) 0.1739(11) 0.155(14) Uani d . . 0.301(4)
O2 O 0.053(2) 0.3014(11) 0.0467(10) 0.56(3) Uani d . . 0.301(4)
O3 O -0.0584(11) 0.3676(10) 0.1239(15) 0.80(7) Uani d . . 0.301(4)
O4 O 0.1493(12) 0.4017(7) 0.1114(13) 0.154(19) Uani d . . 0.301(4)
Cl Cl 0.8646(6) 0.3186(3) 0.4248(3) 0.140(9) Uani d . . 0.303(4)
O1 O 0.8836(14) 0.2933(7) 0.3541(5) 0.194(15) Uani d . . 0.303(4)
O2 O 0.8968(12) 0.3941(4) 0.4320(7) 0.107(6) Uani d . . 0.303(4)
O3 O 0.7335(9) 0.3089(8) 0.4324(8) 0.254(15) Uani d . . 0.303(4)
O4 O 0.9444(15) 0.2781(6) 0.4806(7) 0.33(2) Uani d . . 0.303(4)
Ow O 0.6423(19) -0.0780(7) 0.2429(12) 0.176(6) Uani d . . 0.303(4)
Zn Zn 0.4995(2) 0.1568 0.24480(10) 0.043 Uani d . . 0.396(4)
C1 C 0.1909(6) 0.1506(3) 0.4144(4) 0.084(2) Uani d . . 0.396(4)
C2 C 0.2934(5) 0.1529(2) 0.3588(3) 0.0590(10) Uani d . . 0.396(4)
C3 C 0.7047(5) 0.1619(2) 0.1268(3) 0.0590(10) Uani d . . 0.396(4)
C4 C 0.8021(6) 0.1638(3) 0.0683(4) 0.084(2) Uani d . . 0.396(4)
C11 C 0.3462(5) 0.2337(3) 0.3601(3) 0.065(2) Uani d . . 0.396(4)
N12 N 0.4794(5) 0.2388(2) 0.3352(2) 0.0570(10) Uani d . . 0.396(4)
C13 C 0.5167(7) 0.3201(3) 0.3279(4) 0.075(2) Uani d . . 0.396(4)
C14 C 0.4762(7) 0.3528(2) 0.2490(4) 0.082(2) Uani d . . 0.396(4)
C14 C 0.4892(19) 0.4389(3) 0.2535(7) 0.150(3) Uani d . . 0.396(4)
C15 C 0.5587(7) 0.3234(3) 0.1920(4) 0.075(2) Uani d . . 0.396(4)
N16 N 0.5190(6) 0.2462(2) 0.1614(2) 0.0570(10) Uani d . . 0.396(4)
C17 C 0.6012(5) 0.2232(3) 0.1025(3) 0.065(2) Uani d . . 0.396(4)
C21 C 0.2189(5) 0.1308(3) 0.2804(3) 0.0580(10) Uani d . . 0.396(4)
N22 N 0.2817(3) 0.1582(3) 0.2149(3) 0.0480(10) Uani d . . 0.396(4)
C23 C 0.2128(6) 0.1234(4) 0.1421(3) 0.069(2) Uani d . . 0.396(4)
C24 C 0.2717(4) 0.0494(3) 0.1216(3) 0.072(2) Uani d . . 0.396(4)
C24 C 0.1731(6) 0.0109(6) 0.0592(5) 0.115(2) Uani d . . 0.396(4)
C25 C 0.4029(5) 0.0582(4) 0.0936(3) 0.0690(10) Uani d . . 0.396(4)
N26 N 0.5188(4) 0.0737(3) 0.1554(3) 0.0560(10) Uani d . . 0.396(4)
C27 C 0.6440(5) 0.0828(3) 0.1222(3) 0.063(2) Uani d . . 0.396(4)
C31 C 0.4022(5) 0.0962(3) 0.3888(3) 0.063(2) Uani d . . 0.396(4)
N32 N 0.4815(5) 0.0692(2) 0.3302(3) 0.0560(10) Uani d . . 0.396(4)
C33 C 0.6036(5) 0.0289(3) 0.3686(4) 0.0690(10) Uani d . . 0.396(4)
C34 C 0.7249(5) 0.0786(3) 0.3877(3) 0.072(2) Uani d . . 0.396(4)
C34 C 0.8275(6) 0.0372(6) 0.4458(5) 0.115(2) Uani d . . 0.396(4)
C35 C 0.7895(6) 0.1000(4) 0.3200(3) 0.069(2) Uani d . . 0.396(4)
N36 N 0.7177(3) 0.1608(3) 0.2707(3) 0.0480(10) Uani d . . 0.396(4)
C37 C 0.7877(5) 0.1779(3) 0.2047(3) 0.0580(10) Uani d . . 0.396(4)
Cl Cl 0.0947(4) 0.35310(10) 0.1329(2) 0.139(6) Uani d . . 0.396(4)
O1 O 0.1062(11) 0.2835(3) 0.1681(6) 0.232(5) Uani d . . 0.396(4)
O2 O 0.1847(10) 0.3581(7) 0.0832(6) 0.41(2) Uani d . . 0.396(4)
O3 O -0.0322(7) 0.3615(5) 0.0932(6) 0.255(9) Uani d . . 0.396(4)
O4 O 0.1199(11) 0.4091(4) 0.1871(5) 0.257(10) Uani d . . 0.396(4)
Cl Cl 0.9352(7) 0.3414(4) 0.3860(7) 0.247(13) Uani d . . 0.094(5)
O1 O 0.8850(17) 0.2949(10) 0.3261(11) 0.155(15) Uani d . . 0.094(5)
O2 O 0.947(2) 0.3014(11) 0.4533(10) 0.56(5) Uani d . . 0.094(5)
O3 O 1.0584(11) 0.3676(10) 0.3761(15) 0.80(4) Uani d . . 0.094(5)
O4 O 0.8507(12) 0.4017(7) 0.3886(13) 0.154(11) Uani d . . 0.094(5)
Cl Cl 0.1354(6) 0.3186(3) 0.0752(3) 0.120(7) Uani d . . 0.303(4)
O1 O 0.1164(14) 0.2933(7) 0.1459(5) 0.150(9) Uani d . . 0.303(4)
O2 O 0.1032(12) 0.3941(4) 0.0680(7) 0.138(8) Uani d . . 0.303(4)
O3 O 0.2665(9) 0.3089(8) 0.0676(8) 0.219(12) Uani d . . 0.303(4)
O4 O 0.0556(15) 0.2781(6) 0.0194(7) 0.296(16) Uani d . . 0.303(4)
Ow O 0.3577(19) -0.0780(7) 0.2571(12) 0.176(6) Uani d . . 0.303(4)
H1 H 0.8465 0.0984 0.0847 0.084 Uani c C1 . 0.604
H2 H 0.7643 0.1649 0.0332 0.084 Uani c C1 . 0.604
H3 H 0.8827 0.1872 0.1032 0.084 Uani c C1 . 0.604
H1 H 0.1278 0.1244 0.4181 0.084 Uani c C4 . 0.604
H2 H 0.2480 0.1535 0.4840 0.084 Uani c C4 . 0.604
H3 H 0.1553 0.2149 0.4308 0.084 Uani c C4 . 0.604
H11 H 0.7185 0.2653 0.1750 0.065 Uani c C11 . 0.604
H21 H 0.6459 0.2538 0.0867 0.065 Uani c C11 . 0.604
H1 H 0.3844 0.3245 0.1581 0.075 Uani c C13 . 0.604
H2 H 0.5268 0.3505 0.1356 0.075 Uani c C13 . 0.604
H1 H 0.6191 0.3397 0.2694 0.082 Uani c C14 . 0.604
H1 H 0.5652 0.4589 0.2088 0.150 Uani c C14a . 0.604
H2 H 0.4154 0.4529 0.2298 0.150 Uani c C14a . 0.604
H3 H 0.5433 0.4613 0.2979 0.150 Uani c C14a . 0.604
H1 H 0.3605 0.3099 0.2704 0.075 Uani c C15 . 0.604
H2 H 0.4136 0.3465 0.3543 0.075 Uani c C15 . 0.604
H1 H 0.3512 0.2691 0.4118 0.065 Uani c C17 . 0.604
H2 H 0.4606 0.2042 0.4432 0.065 Uani c C17 . 0.604
H1 H 0.7862 0.0743 0.2222 0.058 Uani c C21 . 0.604
H2 H 0.8730 0.1522 0.2253 0.058 Uani c C21 . 0.604
H1 H 0.7830 0.1601 0.4003 0.069 Uani c C23 . 0.604
H2 H 0.8822 0.1144 0.3528 0.069 Uani c C23 . 0.604
H1 H 0.7146 0.0162 0.3322 0.072 Uani c C24 . 0.604
H1 H 0.9144 0.0047 0.4229 0.115 Uani c C24a . 0.604
H2 H 0.8390 0.0426 0.4880 0.115 Uani c C24a . 0.604
H3 H 0.7919 -0.0400 0.4523 0.115 Uani c C24a . 0.604
H1 H 0.6091 0.1099 0.4294 0.069 Uani c C25 . 0.604
H2 H 0.5522 0.0249 0.4400 0.069 Uani c C25 . 0.604
H1 H 0.3761 0.0683 0.4329 0.063 Uani c C27 . 0.604
H2 H 0.2881 0.0474 0.3502 0.063 Uani c C27 . 0.604
H1 H 0.5356 0.1208 0.0688 0.063 Uani c C31 . 0.604
H2 H 0.6405 0.0514 0.0909 0.063 Uani c C31 . 0.604
H1 H 0.3753 -0.0124 0.1661 0.069 Uani c C33 . 0.604
H2 H 0.4162 0.0063 0.0828 0.069 Uani c C33 . 0.604
H1 H 0.3017 0.1261 0.0881 0.072 Uani c C34 . 0.604
H1 H 0.2139 0.0226 0.0090 0.115 Uani c C34a . 0.604
H2 H 0.1418 -0.0093 0.0782 0.115 Uani c C34a . 0.604
H3 H 0.0949 0.0712 0.0375 0.115 Uani c C34a . 0.604
H1 H 0.2379 0.0551 0.2131 0.069 Uani c C35 . 0.604
H2 H 0.1168 0.1139 0.1839 0.069 Uani c C35 . 0.604
H1 H 0.1299 0.1464 0.2900 0.058 Uani c C37 . 0.604
H2 H 0.1876 0.2327 0.2931 0.058 Uani c C37 . 0.604
H1 H 0.4571 0.2203 0.1196 0.057 Uani c N12 . 0.604
H1 H 0.7420 0.2131 0.2899 0.048 Uani c N22 . 0.604
H1 H 0.5745 0.0288 0.1986 0.056 Uani c N32 . 0.604
H1 H 0.5729 0.2529 0.3677 0.057 Uani c N16 . 0.604
H1 H 0.4678 0.0247 0.3163 0.056 Uani c N26 . 0.604
H1 H 0.2649 0.2071 0.1967 0.048 Uani c N36 . 0.604
H1 H 0.1535 0.0984 0.4153 0.084 Uani c C1' . 0.604
H2 H 0.2357 0.1649 0.4668 0.084 Uani c C1' . 0.604
H3 H 0.1173 0.1872 0.3968 0.084 Uani c C1' . 0.604
H1 H 0.8722 0.1244 0.0819 0.084 Uani c C4' . 0.604
H2 H 0.7520 0.1535 0.0160 0.084 Uani c C4' . 0.604
H3 H 0.8447 0.2149 0.0692 0.084 Uani c C4' . 0.604
H1 H 0.2815 0.2653 0.3250 0.065 Uani c C11' . 0.604
H2 H 0.3541 0.2538 0.4133 0.065 Uani c C11' . 0.604
H1 H 0.6156 0.3245 0.3419 0.075 Uani c C13' . 0.604
H2 H 0.4732 0.3505 0.3644 0.075 Uani c C13' . 0.604
H1 H 0.3809 0.3397 0.2306 0.082 Uani c C14' . 0.604
H1 H 0.4348 0.4589 0.2912 0.150 Uani c C14a' . 0.604
H2 H 0.5846 0.4529 0.2702 0.150 Uani c C14a' . 0.604
H3 H 0.4567 0.4613 0.2021 0.150 Uani c C14a' . 0.604
H1 H 0.6395 0.3099 0.2296 0.075 Uani c C15' . 0.604
H215' H 0.5864 0.3465 0.1457 0.075 Uani c C15' . 0.604
H1C17' H 0.6488 0.2691 0.0882 0.065 Uani c C17' . 0.604
H2C17' H 0.5394 0.2042 0.0568 0.065 Uani c C17' . 0.604
H1C21' H 0.2138 0.0743 0.2778 0.058 Uani c C21' . 0.604
H2C21' H 0.1270 0.1522 0.2747 0.058 Uani c C21' . 0.604
H1C23' H 0.2170 0.1601 0.0997 0.069 Uani c C23' . 0.396
H2C23' H 0.1178 0.1144 0.1472 0.069 Uani c C23' . 0.396
H1C24' H 0.2854 0.0162 0.1678 0.072 Uani c C24' . 0.396
H1C24a' H 0.0856 0.0047 0.0771 0.115 Uani c C24a' . 0.396
H2C24a' H 0.1610 0.0426 0.0120 0.115 Uani c C24a' . 0.396
H3C24a' H 0.2081 -0.0400 0.0477 0.115 Uani c C24a' . 0.396
H1C25' H 0.3909 0.1099 0.0706 0.069 Uani c C25' . 0.396
H2C25' H 0.4478 0.0249 0.0600 0.069 Uani c C25' . 0.396
H1C27' H 0.6239 0.0683 0.0671 0.063 Uani c C27' . 0.396
H2C27' H 0.7119 0.0474 0.1498 0.063 Uani c C27' . 0.396
H1C31' H 0.4644 0.1208 0.4312 0.063 Uani c C31' . 0.396
H2C31' H 0.3595 0.0514 0.4091 0.063 Uani c C31' . 0.396
H1C33' H 0.6247 -0.0124 0.3339 0.069 Uani c C33' . 0.396
H2C33' H 0.5838 0.0063 0.4172 0.069 Uani c C33' . 0.396
H1C34' H 0.6983 0.1261 0.4119 0.072 Uani c C34' . 0.396
H1C34a' H 0.7861 0.0226 0.4910 0.115 Uani c C34a' . 0.396
H2C34a' H 0.8582 -0.0093 0.4218 0.115 Uani c C34a' . 0.396
H3C34a' H 0.9051 0.0712 0.4625 0.115 Uani c C34a' . 0.396
H1C35' H 0.7621 0.0551 0.2869 0.069 Uani c C35' . 0.396
H2C35' H 0.8832 0.1139 0.3161 0.069 Uani c C35' . 0.396
H1C37' H 0.8701 0.1464 0.2100 0.058 Uani c C37' . 0.396
H2C37' H 0.8124 0.2327 0.2069 0.058 Uani c C37' . 0.396
H1N12' H 0.5429 0.2203 0.3804 0.057 Uani c N12' . 0.396
H1N22' H 0.2580 0.2131 0.2101 0.048 Uani c N22' . 0.396
H1N32' H 0.4255 0.0288 0.3014 0.056 Uani c N32' . 0.396
H1N16' H 0.4271 0.2529 0.1323 0.057 Uani c N16' . 0.396
H1N26' H 0.5322 0.0247 0.1837 0.056 Uani c N26' . 0.396
H1N36' H 0.7351 0.2071 0.3033 0.048 Uani c N36' . 0.396
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N12 Zn N16 . . . 92.70(10) no
N12 Zn N22 . . . 87.6(2) no
N12 Zn N26 . . . 179.3(2) no
N12 Zn N32 . . . 86.2(2) no
N12 Zn N36 . . . 92.2(2) no
N16 Zn N22 . . . 91.6(2) no
N16 Zn N26 . . . 88.0(2) no
N16 Zn N32 . . . 178.8(2) no
N16 Zn N36 . . . 85.3(2) no
N22 Zn N26 . . . 92.2(2) no
N22 Zn N32 . . . 88.8(2) no
N22 Zn N36 . . . 176.90(10) no
N26 Zn N32 . . . 93.10(10) no
N26 Zn N36 . . . 88.0(2) no
N32 Zn N36 . . . 94.3(2) no
C1 C2 C11 . . . 106.8(3) no
C1 C2 C21 . . . 106.7(3) no
C1 C2 C31 . . . 106.7(3) no
C11 C2 C21 . . . 112.1(3) no
C11 C2 C31 . . . 112.0(3) no
C21 C2 C31 . . . 112.0(3) no
C4 C3 C17 . . . 106.5(3) no
C4 C3 C27 . . . 106.4(3) no
C4 C3 C37 . . . 106.4(3) no
C17 C3 C27 . . . 112.3(3) no
C17 C3 C37 . . . 112.3(3) no
C27 C3 C37 . . . 112.3(3) no
C2 C11 N12 . . . 112.8(4) no
Zn N12 C11 . . . 111.9(3) no
Zn N12 C13 . . . 121.0(3) no
C11 N12 C13 . . . 109.8(3) no
N12 C13 C14 . . . 114.4(3) no
C13 C14 C14a . . . 108.9(3) no
C13 C14 C15 . . . 113.1(5) no
C14a C14 C15 . . . 108.9(3) no
C14 C15 N16 . . . 114.2(3) no
Zn N16 C15 . . . 117.3(4) no
Zn N16 C17 . . . 113.4(3) no
C15 N16 C17 . . . 110.6(3) no
C3 C17 N16 . . . 115.8(5) no
C2 C21 N22 . . . 114.5(4) no
Zn N22 C21 . . . 110.6(3) no
Zn N22 C23 . . . 121.2(3) no
C21 N22 C23 . . . 109.8(3) no
N22 C23 C24 . . . 114.5(3) no
C23 C24 C24a . . . 108.7(3) no
C23 C24 C25 . . . 113.5(5) no
C24a C24 C25 . . . 108.7(2) no
C24 C25 N26 . . . 114.3(3) no
Zn N26 C25 . . . 119.9(3) no
Zn N26 C27 . . . 113.3(3) no
C25 N26 C27 . . . 110.5(3) no
C3 C27 N26 . . . 116.2(5) no
C2 C31 N32 . . . 114.3(5) no
Zn N32 C31 . . . 111.7(3) no
Zn N32 C33 . . . 119.5(3) no
C31 N32 C33 . . . 109.8(3) no
N32 C33 C34 . . . 114.5(3) no
C33 C34 C34a . . . 108.5(3) no
C33 C34 C35 . . . 114.5(5) no
C34a C34 C35 . . . 108.5(2) no
C34 C35 N36 . . . 114.2(3) no
Zn N36 C35 . . . 118.6(3) no
Zn N36 C37 . . . 116.0(3) no
C35 N36 C37 . . . 110.6(3) no
C3 C37 N36 . . . 114.1(4) no
N22 O1A ClA . . . 145.1(7) no
C21 N22 O1A . . . 98.5(4) no
C23 N22 O1A . . . 83.4(3) no
Zn N22 O1A . . . 129.3(3) no
N36 O1B ClB . . . 148.0(12) no
C35 N36 O1B . . . 100.3(5) no
C37 N36 O1B . . . 77.2(5) no
Zn N36 O1B . . . 126.7(4) no
N36 O1C ClC . . . 146.9(7) no
C35 N36 O1C . . . 96.0(4) no
C37 N36 O1C . . . 78.4(3) no
Zn N36 O1C . . . 130.1(3) no
N22 O1D ClD . . . 117.9(6) no
C21 N22 O1D . . . 106.6(3) no
C23 N22 O1D . . . 79.9(4) no
Zn N22 O1D . . . 125.0(3) no
N16 O3D ClD . . . 137.8(7) no
C15 N16 O3D . . . 91.2(5) no
C17 N16 O3D . . . 103.7(4) no
Zn N16 O3D . . . 118.1(3) no
C31 N32 Ow . . . 109.4(5) no
C33 N32 Ow . . . 92.5(4) no
Zn N32 Ow . . . 112.3(4) no
N32 Ow O4C . . 6_545 84.9(5) no
N32 Ow O1D . . 6_645 115.4(7) no
O4C Ow O1D 6_545 . 6_645 100.5(6) no
Ow O1D ClD . 6_645 6_645 106.2(8) no
Ow O4C ClC . 6_545 6_545 104.8(6) no
N12 Zn C2 . . . 52.60(10) no
N22 Zn C2 . . . 53.20(10) no
N32 Zn C2 . . . 53.20(10) no
N16 Zn C3 . . . 52.90(10) no
N26 Zn C3 . . . 53.00(10) no
N36 Zn C3 . . . 52.20(10) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_distance
_geom_bond_publ_flag
Zn N12 . 2.196(2) yes
Zn N22 . 2.196(2) yes
Zn N32 . 2.196(2) yes
C1 C2 . 1.549(6) yes
C2 C11 . 1.524(3) yes
C11 N12 . 1.497(4) yes
N12 C13 . 1.498(4) yes
C13 C14 . 1.509(4) yes
C14 C14a . 1.529(5) yes
C14 C15 . 1.509(4) yes
C15 N16 . 1.500(4) yes
C3 C17 . 1.524(3) yes
N16 C17 . 1.499(4) yes
C2 C31 . 1.524(3) yes
C31 N32 . 1.497(4) yes
N32 C33 . 1.497(4) yes
C33 C34 . 1.509(4) yes
C34 C34a . 1.529(5) yes
C34 C35 . 1.509(4) yes
C35 N36 . 1.500(4) yes
C3 C37 . 1.524(3) yes
N36 C37 . 1.499(4) yes
Zn N16 . 2.196(2) yes
Zn N26 . 2.196(2) yes
Zn N36 . 2.196(2) yes
C3 C4 . 1.549(6) yes
C2 C21 . 1.524(3) yes
C21 N22 . 1.497(4) yes
N22 C23 . 1.497(4) yes
C23 C24 . 1.509(4) yes
C24 C24a . 1.529(5) yes
C24 C25 . 1.509(4) yes
C25 N26 . 1.500(4) yes
C3 C27 . 1.524(3) yes
N26 C27 . 1.499(4) yes
ClA O1A . 1.376(3) yes
N22 O1A . 2.882(9) yes
N36 O1B . 2.990(14) yes
N36 O1C . 2.909(8) yes
N22 O1D . 3.060(12) yes
N16 O3D . 3.037(11) yes
N32 Ow . 3.083(15) yes
O4C Ow 6_545 3.13(2) yes
O1D Ow 6_645 2.84(2) yes
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_publ_flag
N12 C2 C3 N16 -60.4(2) no
N22 C2 C3 N26 -61.2(2) no
N32 C2 C3 N36 -60.4(2) no
C11 N12 Zn N16 116.3(3) no
C13 N12 Zn N16 -15.5(5) no
C11 N12 Zn N22 24.8(3) no
C13 N12 Zn N22 -107.1(4) no
C11 N12 Zn N32 -64.2(3) no
C13 N12 Zn N32 164.0(4) no
C11 N12 Zn N36 -158.3(3) no
C13 N12 Zn N36 69.8(4) no
C15 N16 Zn N12 19.8(5) no
C17 N16 Zn N12 150.7(3) no
C15 N16 Zn N22 107.5(4) no
C17 N16 Zn N22 -121.6(3) no
C15 N16 Zn N26 199.6(4) no
C17 N16 Zn N26 -29.4(3) no
C15 N16 Zn N36 -72.2(4) no
C17 N16 Zn N36 58.7(3) no
C21 N22 Zn N12 -61.8(3) no
C23 N22 Zn N12 -192.3(4) no
C21 N22 Zn N16 -154.4(3) no
C23 N22 Zn N16 75.1(4) no
C21 N22 Zn N26 117.5(3) no
C23 N22 Zn N26 -13.0(4) no
C21 N22 Zn N32 24.5(3) no
C23 N22 Zn N32 -106.1(4) no
C25 N26 Zn N16 -76.8(5) no
C27 N26 Zn N16 56.6(3) no
C25 N26 Zn N22 14.7(4) no
C27 N26 Zn N22 148.1(3) no
C25 N26 Zn N32 103.7(4) no
C27 N26 Zn N32 -122.9(3) no
C25 N26 Zn N36 197.8(4) no
C27 N26 Zn N36 -28.7(3) no
C31 N32 Zn N12 27.8(3) no
C33 N32 Zn N12 -102.2(4) no
C31 N32 Zn N22 -59.9(3) no
C33 N32 Zn N22 -189.9(4) no
C31 N32 Zn N26 -152.0(3) no
C33 N32 Zn N26 77.9(4) no
C31 N32 Zn N36 119.8(3) no
C33 N32 Zn N36 -10.3(4) no
C35 N36 Zn N12 98.1(4) no
C37 N36 Zn N12 -126.5(3) no
C35 N36 Zn N16 190.7(4) no
C37 N36 Zn N16 -34.0(3) no
C35 N36 Zn N26 -81.2(4) no
C37 N36 Zn N26 54.2(4) no
C35 N36 Zn N32 11.8(4) no
C37 N36 Zn N32 147.2(4) no
N12 C11 C2 C1 -202.6(4) no
N12 C11 C2 C21 -86.0(5) no
N12 C11 C2 C31 40.9(6) no
N22 C21 C2 C1 157.0(4) no
N22 C21 C2 C11 40.4(6) no
N22 C21 C2 C31 -86.5(5) no
N32 C31 C2 C1 158.5(4) no
N32 C31 C2 C11 -84.9(5) no
N32 C31 C2 C21 42.0(6) no
N16 C17 C3 C4 196.0(3) no
N16 C17 C3 C27 79.8(5) no
N16 C17 C3 C37 -47.9(5) no
N26 C27 C3 C4 197.6(4) no
N26 C27 C3 C17 -46.3(6) no
N26 C27 C3 C37 81.5(5) no
N36 C37 C3 C4 193.4(4) no
N36 C37 C3 C17 77.3(5) no
N36 C37 C3 C27 -50.5(5) no
Zn N12 C11 C2 35.4(5) no
C13 N12 C11 C2 172.6(4) no
C14 C13 N12 Zn 40.5(6) no
C14 C13 N12 C11 -92.2(6) no
C14a C14 C13 N12 166.6(7) no
C15 C14 C13 N12 -72.2(6) no
N16 C15 C14 C13 79.3(7) no
N16 C15 C14 C14a -159.4(8) no
Zn N16 C15 C14 -50.6(8) no
C17 N16 C15 C14 -182.9(5) no
C3 C17 N16 Zn -26.4(5) no
C3 C17 N16 C15 107.8(5) no
Zn N22 C21 C2 35.1(4) no
C23 N22 C21 C2 171.4(3) no
C24 C23 N22 Zn 40.5(6) no
C24 C23 N22 C21 -90.3(6) no
C24a C24 C23 N22 165.6(5) no
C25 C24 C23 N22 -73.3(5) no
N26 C25 C24 C23 76.0(6) no
N26 C25 C24 C24a 197.1(6) no
Zn N26 C25 C24 -44.5(7) no
C27 N26 C25 C24 -179.1(5) no
C3 C27 N26 Zn -25.7(5) no
C3 C27 N26 C25 112.1(5) no
Zn N32 C31 C2 31.9(5) no
C33 N32 C31 C2 166.8(3) no
C34 C33 N32 Zn 38.7(6) no
C34 C33 N32 C31 -92.2(6) no
C34a C34 C33 N32 163.7(5) no
C35 C34 C33 N32 -74.9(5) no
N36 C35 C34 C33 77.0(6) no
N36 C35 C34 C34a -161.6(6) no
Zn N36 C35 C34 -41.9(7) no
C37 N36 C35 C34 -179.4(5) no
C3 C37 N36 Zn -21.1(5) no
C3 C37 N36 C35 117.7(5) no
