#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:13:40 +0100 (vie 25 de mar de 2016) $
#$Revision: 180066 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/12/7051291.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_7051291
loop_
_publ_author_name
'Sobota, Piotr'
'Klimowicz, Maria'
'Utko, Józef'
'Jerzykiewicz, Lucjan B.'
_publ_section_title
;
 Syntheses and crystal structure of
 [Li4Zn(μ3,η2-ddbfo)2(μ,η2-ddbfo)3Cl(CH3CN)2]·2CH3CN,
 [Na4(μ,η2-ddbfo)4(CH3CN)4] and [Zn2(μ,η1-ddbfo)2Cl2(py)2]
 aggregates
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              523
_journal_paper_doi               10.1039/b001832p
_journal_volume                  24
_journal_year                    2000
_chemical_formula_sum            'C58 H67 Cl Li4 N4 O10 Zn'
_chemical_formula_weight         1108.74
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 96.92(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.818(2)
_cell_length_b                   23.435(5)
_cell_length_c                   21.975(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299(1)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7
_cell_volume                     6042(2)
_computing_cell_refinement       'Kuma KM4 software 1996'
_computing_data_collection       'Kuma KM4 software 1996'
_computing_data_reduction        'Kuma KM4 software 1996'
_computing_molecular_graphics    'ORTEPII, 1976'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      299(1)
_diffrn_measured_fraction_theta_full 0.498
_diffrn_measured_fraction_theta_max 0.498
_diffrn_measurement_device       'Kuma KM4 automatic diffractometer'
_diffrn_measurement_method       'profile data from omega-2theta scans'
_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  0.0153
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            6898
_diffrn_reflns_theta_full        26.89
_diffrn_reflns_theta_max         26.89
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        2.4
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         6646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.589
_refine_ls_shift/su_mean         0.033
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0645P)²+2.8493P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                5003
_reflns_number_total             6646
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b001832p.txt
_cod_data_source_block           COMPOUND_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0645P)^2^+2.8493P] 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^)+(0.0645P)^2^+2.8493P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7051291
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Zn Zn 0.65904(4) 0.24117(2) 0.31049(2) 0.03542(14) Uani 1 d . . .
Cl Cl 0.50850(10) 0.28482(6) 0.34084(6) 0.0586(3) Uani 1 d . . .
Li1 Li 0.9117(6) 0.1600(3) 0.2017(3) 0.0439(17) Uani 1 d . . .
Li2 Li 0.6341(6) 0.1753(3) 0.1770(3) 0.0429(17) Uani 1 d . . .
Li3 Li 0.7761(6) 0.1104(3) 0.2677(3) 0.0411(17) Uani 1 d . . .
Li4 Li 0.9004(7) 0.1933(3) 0.3462(3) 0.0526(19) Uani 1 d . . .
O10 O 0.9588(2) 0.11836(13) 0.12909(12) 0.0458(7) Uani 1 d . . .
O11 O 0.7586(2) 0.12426(11) 0.18233(11) 0.0368(6) Uani 1 d . . .
O20 O 0.6189(3) 0.22426(13) 0.10165(13) 0.0630(10) Uani 1 d . . .
O21 O 0.6565(2) 0.24543(12) 0.22244(12) 0.0439(7) Uani 1 d . . .
O30 O 0.7306(2) 0.04326(12) 0.31198(14) 0.0508(8) Uani 1 d . . .
O31 O 0.6791(2) 0.15768(11) 0.31541(12) 0.0375(7) Uani 1 d . . .
O40 O 0.9480(3) 0.13635(13) 0.40941(13) 0.0588(9) Uani 1 d . . .
O41 O 0.9321(2) 0.13549(12) 0.28423(12) 0.0401(7) Uani 1 d . . .
O50 O 1.0404(2) 0.24941(13) 0.36031(17) 0.0628(9) Uani 1 d . . .
O51 O 0.8102(2) 0.25884(12) 0.35141(12) 0.0409(6) Uani 1 d . . .
C11 C 1.0397(4) 0.1163(2) 0.0823(2) 0.0479(11) Uani 1 d . . .
C12 C 0.9969(4) 0.0661(2) 0.0410(2) 0.0660(15) Uani 1 d . . .
H12A H 0.9994 0.0753 -0.0019 0.079 Uiso 1 calc R . .
H12B H 1.0420 0.0322 0.0512 0.079 Uiso 1 calc R . .
C13 C 0.8765(4) 0.0580(2) 0.0543(2) 0.0507(12) Uani 1 d . . .
C14 C 0.7854(5) 0.0281(2) 0.0253(2) 0.0679(15) Uani 1 d . . .
H14 H 0.7916 0.0080 -0.0107 0.082 Uiso 1 calc R . .
C15 C 0.6848(4) 0.0287(2) 0.0509(2) 0.0660(15) Uani 1 d . . .
H15 H 0.6227 0.0083 0.0321 0.079 Uiso 1 calc R . .
C16 C 0.6737(4) 0.05917(19) 0.1045(2) 0.0495(11) Uani 1 d . . .
H16 H 0.6050 0.0581 0.1210 0.059 Uiso 1 calc R . .
C17 C 0.7636(3) 0.09103(17) 0.13346(18) 0.0373(10) Uani 1 d . . .
C18 C 0.8634(3) 0.08854(18) 0.10583(19) 0.0407(10) Uani 1 d . . .
C111 C 1.0275(5) 0.1723(2) 0.0491(3) 0.0797(17) Uani 1 d . . .
H11A H 0.9526 0.1750 0.0269 0.096 Uiso 1 calc R . .
H11B H 1.0835 0.1748 0.0210 0.096 Uiso 1 calc R . .
H11C H 1.0387 0.2029 0.0783 0.096 Uiso 1 calc R . .
C112 C 1.1548(4) 0.1076(3) 0.1157(3) 0.0798(17) Uani 1 d . . .
H11D H 1.1731 0.1389 0.1434 0.096 Uiso 1 calc R . .
H11E H 1.2097 0.1057 0.0870 0.096 Uiso 1 calc R . .
H11F H 1.1561 0.0727 0.1386 0.096 Uiso 1 calc R . .
C21 C 0.5939(5) 0.2260(2) 0.0336(2) 0.0621(14) Uani 1 d . . .
C22 C 0.5831(7) 0.2905(2) 0.0175(2) 0.095(2) Uani 1 d . . .
H22A H 0.6375 0.3015 -0.0100 0.114 Uiso 1 calc R . .
H22B H 0.5068 0.2995 -0.0015 0.114 Uiso 1 calc R . .
C23 C 0.6082(4) 0.3198(2) 0.0779(2) 0.0605(14) Uani 1 d . . .
C24 C 0.6090(5) 0.3767(2) 0.0948(3) 0.0689(15) Uani 1 d . . .
H24 H 0.5981 0.4053 0.0654 0.083 Uiso 1 calc R . .
C25 C 0.6265(4) 0.3900(2) 0.1564(3) 0.0621(14) Uani 1 d . . .
H25 H 0.6271 0.4281 0.1684 0.074 Uiso 1 calc R . .
C26 C 0.6434(4) 0.3472(2) 0.2012(2) 0.0543(12) Uani 1 d . . .
H26 H 0.6544 0.3573 0.2424 0.065 Uiso 1 calc R . .
C27 C 0.6438(3) 0.29019(18) 0.18469(19) 0.0411(10) Uani 1 d . . .
C28 C 0.6250(4) 0.2794(2) 0.1227(2) 0.0496(12) Uani 1 d . . .
C212 C 0.4861(5) 0.1943(3) 0.0173(2) 0.0855(18) Uani 1 d . . .
H21A H 0.4952 0.1557 0.0317 0.103 Uiso 1 calc R . .
H21B H 0.4671 0.1942 -0.0265 0.103 Uiso 1 calc R . .
H21C H 0.4260 0.2124 0.0359 0.103 Uiso 1 calc R . .
C211 C 0.6930(5) 0.1987(3) 0.0091(2) 0.0756(17) Uani 1 d . . .
H21D H 0.6992 0.1597 0.0225 0.091 Uiso 1 calc R . .
H21E H 0.7615 0.2188 0.0239 0.091 Uiso 1 calc R . .
H21F H 0.6819 0.1999 -0.0349 0.091 Uiso 1 calc R . .
C31 C 0.7244(4) -0.0196(2) 0.3129(3) 0.0615(14) Uani 1 d . . .
C32 C 0.6578(4) -0.0334(2) 0.3664(3) 0.0700(16) Uani 1 d . . .
H32A H 0.6023 -0.0633 0.3555 0.084 Uiso 1 calc R . .
H32B H 0.7085 -0.0453 0.4021 0.084 Uiso 1 calc R . .
C33 C 0.6002(4) 0.0219(2) 0.3780(2) 0.0519(12) Uani 1 d . . .
C34 C 0.5165(5) 0.0366(2) 0.4136(2) 0.0660(15) Uani 1 d . . .
H34 H 0.4822 0.0091 0.4358 0.079 Uiso 1 calc R . .
C35 C 0.4846(5) 0.0937(2) 0.4155(2) 0.0653(15) Uani 1 d . . .
H35 H 0.4275 0.1043 0.4389 0.078 Uiso 1 calc R . .
C36 C 0.5367(4) 0.1351(2) 0.3830(2) 0.0507(12) Uani 1 d . . .
H36 H 0.5135 0.1729 0.3849 0.061 Uiso 1 calc R . .
C37 C 0.6229(3) 0.12099(18) 0.34760(17) 0.0391(10) Uani 1 d . . .
C38 C 0.6482(3) 0.06343(19) 0.34627(19) 0.0415(10) Uani 1 d . . .
C311 C 0.8430(5) -0.0407(3) 0.3216(4) 0.139(4) Uani 1 d . . .
H31A H 0.8778 -0.0340 0.2850 0.167 Uiso 1 calc R . .
H31B H 0.8431 -0.0809 0.3300 0.167 Uiso 1 calc R . .
H31C H 0.8850 -0.0210 0.3553 0.167 Uiso 1 calc R . .
C312 C 0.6553(7) -0.0364(3) 0.2529(3) 0.101(2) Uani 1 d . . .
H31D H 0.5809 -0.0195 0.2506 0.121 Uiso 1 calc R . .
H31E H 0.6482 -0.0772 0.2509 0.121 Uiso 1 calc R . .
H31F H 0.6930 -0.0232 0.2193 0.121 Uiso 1 calc R . .
C41 C 0.9606(6) 0.1201(3) 0.4749(2) 0.0758(17) Uani 1 d . . .
C42 C 1.0684(6) 0.0818(3) 0.4818(3) 0.098(2) Uani 1 d . . .
H42A H 1.1344 0.1028 0.5004 0.118 Uiso 1 calc R . .
H42B H 1.0575 0.0485 0.5067 0.118 Uiso 1 calc R . .
C43 C 1.0822(4) 0.0650(2) 0.4174(3) 0.0677(15) Uani 1 d . . .
C44 C 1.1488(5) 0.0251(3) 0.3899(4) 0.093(2) Uani 1 d . . .
H44 H 1.1979 0.0008 0.4138 0.111 Uiso 1 calc R . .
C45 C 1.1402(5) 0.0225(3) 0.3270(4) 0.093(2) Uani 1 d . . .
H45 H 1.1836 -0.0041 0.3086 0.111 Uiso 1 calc R . .
C46 C 1.0689(4) 0.0583(2) 0.2907(3) 0.0645(15) Uani 1 d . . .
H46 H 1.0653 0.0556 0.2483 0.077 Uiso 1 calc R . .
C47 C 1.0020(3) 0.09869(18) 0.3161(2) 0.0424(11) Uani 1 d . . .
C48 C 1.0118(4) 0.09871(19) 0.3793(2) 0.0498(12) Uani 1 d . . .
C411 C 0.8547(6) 0.0874(3) 0.4844(3) 0.094(2) Uani 1 d . . .
H41A H 0.7889 0.1107 0.4722 0.113 Uiso 1 calc R . .
H41B H 0.8568 0.0775 0.5269 0.113 Uiso 1 calc R . .
H41C H 0.8506 0.0533 0.4600 0.113 Uiso 1 calc R . .
C412 C 0.9731(7) 0.1750(3) 0.5105(2) 0.113(3) Uani 1 d . . .
H41D H 1.0348 0.1968 0.4978 0.136 Uiso 1 calc R . .
H41E H 0.9887 0.1666 0.5535 0.136 Uiso 1 calc R . .
H41F H 0.9037 0.1965 0.5031 0.136 Uiso 1 calc R . .
C51 C 1.1644(4) 0.2581(3) 0.3604(3) 0.0714(15) Uani 1 d . . .
C52 C 1.1820(5) 0.3234(3) 0.3674(4) 0.120(3) Uani 1 d . . .
H52A H 1.2245 0.3326 0.4067 0.144 Uiso 1 calc R . .
H52B H 1.2225 0.3384 0.3350 0.144 Uiso 1 calc R . .
C53 C 1.0629(4) 0.3472(2) 0.3628(2) 0.0638(14) Uani 1 d . . .
C54 C 1.0214(5) 0.4013(3) 0.3627(3) 0.0729(16) Uani 1 d . . .
H54 H 1.0702 0.4326 0.3649 0.087 Uiso 1 calc R . .
C55 C 0.9037(5) 0.4086(2) 0.3592(2) 0.0677(15) Uani 1 d . . .
H55 H 0.8736 0.4453 0.3591 0.081 Uiso 1 calc R . .
C56 C 0.8307(4) 0.3617(2) 0.3558(2) 0.0537(12) Uani 1 d . . .
H56 H 0.7525 0.3678 0.3538 0.064 Uiso 1 calc R . .
C57 C 0.8714(4) 0.30638(18) 0.35535(18) 0.0387(10) Uani 1 d . . .
C58 C 0.9894(4) 0.3018(2) 0.3598(2) 0.0509(12) Uani 1 d . . .
C511 C 1.1924(5) 0.2362(4) 0.3007(3) 0.108(3) Uani 1 d . . .
H51A H 1.1680 0.1972 0.2957 0.129 Uiso 1 calc R . .
H51B H 1.2733 0.2383 0.2996 0.129 Uiso 1 calc R . .
H51C H 1.1542 0.2589 0.2681 0.129 Uiso 1 calc R . .
C512 C 1.2228(5) 0.2274(3) 0.4137(3) 0.091(2) Uani 1 d . . .
H51D H 1.2072 0.2460 0.4507 0.109 Uiso 1 calc R . .
H51E H 1.3035 0.2276 0.4116 0.109 Uiso 1 calc R . .
H51F H 1.1959 0.1888 0.4135 0.109 Uiso 1 calc R . .
N1 N 0.9299(4) 0.24510(18) 0.19331(19) 0.0600(11) Uani 1 d . . .
N2 N 0.4878(3) 0.13553(19) 0.19634(19) 0.0601(11) Uani 1 d . . .
N3 N 0.1793(9) 0.1841(4) 0.6314(5) 0.201(4) Uani 1 d . . .
N4 N 0.3622(8) -0.0053(5) 0.1433(6) 0.222(6) Uani 1 d . . .
C11N C 0.9287(4) 0.2932(2) 0.1924(2) 0.0514(12) Uani 1 d . . .
C12N C 0.9309(5) 0.3543(2) 0.1930(3) 0.0695(15) Uani 1 d . . .
H12A H 0.9284 0.3678 0.2341 0.083 Uiso 1 calc R . .
H12B H 0.8662 0.3687 0.1669 0.083 Uiso 1 calc R . .
H12C H 0.9997 0.3675 0.1783 0.083 Uiso 1 calc R . .
C21N C 0.4300(4) 0.1118(2) 0.2240(2) 0.0575(13) Uani 1 d . . .
C22N C 0.3552(5) 0.0804(3) 0.2598(3) 0.093(2) Uani 1 d . . .
H22A H 0.2925 0.1042 0.2676 0.112 Uiso 1 calc R . .
H22B H 0.3970 0.0689 0.2981 0.112 Uiso 1 calc R . .
H22C H 0.3268 0.0471 0.2375 0.112 Uiso 1 calc R . .
C31N C 0.2691(7) 0.2022(3) 0.6464(4) 0.121(3) Uani 1 d . . .
C32N C 0.3653(6) 0.2230(4) 0.6723(3) 0.142(4) Uani 1 d . . .
H32A H 0.4258 0.2117 0.6494 0.170 Uiso 1 calc R . .
H32B H 0.3803 0.2089 0.7134 0.170 Uiso 1 calc R . .
H32C H 0.3607 0.2639 0.6730 0.170 Uiso 1 calc R . .
C41N C 0.4132(9) -0.0360(4) 0.1237(5) 0.122(3) Uani 1 d . . .
C42N C 0.4815(10) -0.0766(3) 0.0996(4) 0.156(4) Uani 1 d . . .
H42A H 0.5056 -0.1045 0.1305 0.187 Uiso 1 calc R . .
H42B H 0.5472 -0.0583 0.0867 0.187 Uiso 1 calc R . .
H42C H 0.4389 -0.0951 0.0652 0.187 Uiso 1 calc R . .
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'
Li Li -0.0003 0.0001 '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
O21 Zn O51 110.75(12) . . ?
O21 Zn O31 95.35(11) . . ?
O51 Zn O31 95.05(11) . . ?
O21 Zn Cl 111.09(9) . . ?
O51 Zn Cl 119.13(9) . . ?
O31 Zn Cl 122.38(8) . . ?
O21 Zn Li4 100.13(17) . . ?
O51 Zn Li4 35.74(17) . . ?
O31 Zn Li4 61.50(16) . . ?
Cl Zn Li4 147.35(15) . . ?
O21 Zn Li2 31.24(14) . . ?
O51 Zn Li2 119.33(15) . . ?
O31 Zn Li2 65.25(14) . . ?
Cl Zn Li2 119.57(13) . . ?
Li4 Zn Li2 92.11(19) . . ?
O41 Li1 O11 94.9(3) . . ?
O41 Li1 O10 126.9(4) . . ?
O11 Li1 O10 87.6(3) . . ?
O41 Li1 N1 112.7(4) . . ?
O11 Li1 N1 120.0(4) . . ?
O10 Li1 N1 111.4(3) . . ?
O41 Li1 Li3 48.4(2) . . ?
O11 Li1 Li3 47.0(2) . . ?
O10 Li1 Li3 118.8(4) . . ?
N1 Li1 Li3 125.5(4) . . ?
O41 Li1 C18 123.5(3) . . ?
O11 Li1 C18 58.1(2) . . ?
O10 Li1 C18 29.50(15) . . ?
N1 Li1 C18 123.8(3) . . ?
Li3 Li1 C18 94.2(3) . . ?
O41 Li1 C17 110.5(3) . . ?
O11 Li1 C17 28.21(15) . . ?
O10 Li1 C17 59.4(2) . . ?
N1 Li1 C17 127.6(3) . . ?
Li3 Li1 C17 68.6(2) . . ?
C18 Li1 C17 29.86(14) . . ?
O41 Li1 Li2 101.6(3) . . ?
O11 Li1 Li2 31.36(19) . . ?
O10 Li1 Li2 106.8(3) . . ?
N1 Li1 Li2 89.5(3) . . ?
Li3 Li1 Li2 57.5(2) . . ?
C18 Li1 Li2 79.9(2) . . ?
C17 Li1 Li2 53.5(2) . . ?
O41 Li1 Li4 32.9(2) . . ?
O11 Li1 Li4 99.5(3) . . ?
O10 Li1 Li4 158.7(4) . . ?
N1 Li1 Li4 82.5(3) . . ?
Li3 Li1 Li4 57.4(3) . . ?
C18 Li1 Li4 150.7(3) . . ?
C17 Li1 Li4 125.4(3) . . ?
Li2 Li1 Li4 88.7(3) . . ?
O11 Li2 O21 116.8(4) . . ?
O11 Li2 O20 113.9(4) . . ?
O21 Li2 O20 86.1(3) . . ?
O11 Li2 N2 111.7(4) . . ?
O21 Li2 N2 110.3(4) . . ?
O20 Li2 N2 115.9(4) . . ?
O11 Li2 C27 126.9(4) . . ?
O21 Li2 C27 27.58(15) . . ?
O20 Li2 C27 58.6(2) . . ?
N2 Li2 C27 118.1(3) . . ?
O11 Li2 C28 125.9(3) . . ?
O21 Li2 C28 57.0(2) . . ?
O20 Li2 C28 29.21(16) . . ?
N2 Li2 C28 120.6(3) . . ?
C27 Li2 C28 29.46(15) . . ?
O11 Li2 C17 26.06(15) . . ?
O21 Li2 C17 138.5(4) . . ?
O20 Li2 C17 97.0(3) . . ?
N2 Li2 C17 105.4(3) . . ?
C27 Li2 C17 136.0(3) . . ?
C28 Li2 C17 119.3(3) . . ?
O11 Li2 Li3 40.4(2) . . ?
O21 Li2 Li3 93.4(3) . . ?
O20 Li2 Li3 149.3(4) . . ?
N2 Li2 Li3 93.0(3) . . ?
C27 Li2 Li3 117.8(3) . . ?
C28 Li2 Li3 140.2(3) . . ?
C17 Li2 Li3 63.7(2) . . ?
O11 Li2 Li1 33.3(2) . . ?
O21 Li2 Li1 86.3(3) . . ?
O20 Li2 Li1 100.8(3) . . ?
N2 Li2 Li1 140.0(3) . . ?
C27 Li2 Li1 93.7(3) . . ?
C28 Li2 Li1 99.0(3) . . ?
C17 Li2 Li1 52.36(19) . . ?
Li3 Li2 Li1 48.7(2) . . ?
O11 Li2 Zn 104.8(3) . . ?
O21 Li2 Zn 31.41(14) . . ?
O20 Li2 Zn 117.2(3) . . ?
N2 Li2 Zn 90.9(3) . . ?
C27 Li2 Zn 58.58(16) . . ?
C28 Li2 Zn 88.0(2) . . ?
C17 Li2 Zn 130.9(3) . . ?
Li3 Li2 Zn 69.5(2) . . ?
Li1 Li2 Zn 85.6(2) . . ?
O11 Li3 O41 97.1(3) . . ?
O11 Li3 O30 128.8(4) . . ?
O41 Li3 O30 117.7(4) . . ?
O11 Li3 O31 115.3(4) . . ?
O41 Li3 O31 109.3(4) . . ?
O30 Li3 O31 88.5(3) . . ?
O11 Li3 Li1 50.4(2) . . ?
O41 Li3 Li1 47.2(2) . . ?
O30 Li3 Li1 150.7(4) . . ?
O31 Li3 Li1 119.1(4) . . ?
O11 Li3 C38 135.3(4) . . ?
O41 Li3 C38 127.4(3) . . ?
O30 Li3 C38 30.17(16) . . ?
O31 Li3 C38 58.6(2) . . ?
Li1 Li3 C38 174.1(4) . . ?
O11 Li3 C37 129.2(3) . . ?
O41 Li3 C37 123.6(3) . . ?
O30 Li3 C37 60.1(2) . . ?
O31 Li3 C37 28.69(15) . . ?
Li1 Li3 C37 147.7(4) . . ?
C38 Li3 C37 29.95(14) . . ?
O11 Li3 C47 112.6(3) . . ?
O41 Li3 C47 25.94(15) . . ?
O30 Li3 C47 92.2(3) . . ?
O31 Li3 C47 116.4(3) . . ?
Li1 Li3 C47 67.8(2) . . ?
C38 Li3 C47 107.8(3) . . ?
C37 Li3 C47 117.0(3) . . ?
O11 Li3 Li2 40.3(2) . . ?
O41 Li3 Li2 115.8(3) . . ?
O30 Li3 Li2 126.6(3) . . ?
O31 Li3 Li2 75.2(3) . . ?
Li1 Li3 Li2 73.9(3) . . ?
C38 Li3 Li2 109.7(3) . . ?
C37 Li3 Li2 91.2(3) . . ?
C47 Li3 Li2 140.7(3) . . ?
O11 Li3 Li4 117.8(3) . . ?
O41 Li3 Li4 43.4(2) . . ?
O30 Li3 Li4 113.3(3) . . ?
O31 Li3 Li4 65.9(3) . . ?
Li1 Li3 Li4 74.0(3) . . ?
C38 Li3 Li4 100.3(3) . . ?
C37 Li3 Li4 83.2(3) . . ?
C47 Li3 Li4 55.8(2) . . ?
Li2 Li3 Li4 105.7(3) . . ?
O51 Li4 O40 129.0(4) . . ?
O51 Li4 O41 138.9(4) . . ?
O40 Li4 O41 87.7(3) . . ?
O51 Li4 O50 85.6(3) . . ?
O40 Li4 O50 99.6(4) . . ?
O41 Li4 O50 108.5(4) . . ?
O51 Li4 C48 159.7(4) . . ?
O40 Li4 C48 30.72(18) . . ?
O41 Li4 C48 59.1(2) . . ?
O50 Li4 C48 97.3(3) . . ?
O51 Li4 C47 168.0(4) . . ?
O40 Li4 C47 60.4(2) . . ?
O41 Li4 C47 29.35(16) . . ?
O50 Li4 C47 100.8(3) . . ?
C48 Li4 C47 30.27(16) . . ?
O51 Li4 C57 27.20(16) . . ?
O40 Li4 C57 130.4(4) . . ?
O41 Li4 C57 139.6(4) . . ?
O50 Li4 C57 58.5(2) . . ?
C48 Li4 C57 151.0(4) . . ?
C47 Li4 C57 156.0(4) . . ?
O51 Li4 C58 56.7(2) . . ?
O40 Li4 C58 118.6(4) . . ?
O41 Li4 C58 127.1(4) . . ?
O50 Li4 C58 28.98(16) . . ?
C48 Li4 C58 125.1(3) . . ?
C47 Li4 C58 128.5(3) . . ?
C57 Li4 C58 29.59(15) . . ?
O51 Li4 Li3 109.6(4) . . ?
O40 Li4 Li3 92.7(3) . . ?
O41 Li4 Li3 41.8(2) . . ?
O50 Li4 Li3 147.6(4) . . ?
C48 Li4 Li3 78.4(3) . . ?
C47 Li4 Li3 59.9(2) . . ?
C57 Li4 Li3 130.6(3) . . ?
C58 Li4 Li3 148.0(3) . . ?
O51 Li4 Zn 37.16(17) . . ?
O40 Li4 Zn 127.3(4) . . ?
O41 Li4 Zn 108.6(3) . . ?
O50 Li4 Zn 119.9(3) . . ?
C48 Li4 Zn 142.5(3) . . ?
C47 Li4 Zn 132.6(3) . . ?
C57 Li4 Zn 62.38(18) . . ?
C58 Li4 Zn 91.2(2) . . ?
Li3 Li4 Zn 72.7(2) . . ?
O51 Li4 Li1 110.0(3) . . ?
O40 Li4 Li1 118.8(4) . . ?
O41 Li4 Li1 31.13(19) . . ?
O50 Li4 Li1 99.7(3) . . ?
C48 Li4 Li1 89.4(3) . . ?
C47 Li4 Li1 59.1(2) . . ?
C57 Li4 Li1 109.2(3) . . ?
C58 Li4 Li1 105.4(3) . . ?
Li3 Li4 Li1 48.6(2) . . ?
Zn Li4 Li1 89.1(2) . . ?
C18 O10 C11 107.1(3) . . ?
C18 O10 Li1 104.5(3) . . ?
C11 O10 Li1 146.0(3) . . ?
C17 O11 Li2 115.5(3) . . ?
C17 O11 Li3 133.5(3) . . ?
Li2 O11 Li3 99.3(3) . . ?
C17 O11 Li1 106.8(3) . . ?
Li2 O11 Li1 115.3(3) . . ?
Li3 O11 Li1 82.6(3) . . ?
C28 O20 C21 108.0(3) . . ?
C28 O20 Li2 105.3(3) . . ?
C21 O20 Li2 146.3(4) . . ?
C27 O21 Li2 110.5(3) . . ?
C27 O21 Zn 130.5(3) . . ?
Li2 O21 Zn 117.3(2) . . ?
C38 O30 C31 107.1(3) . . ?
C38 O30 Li3 104.5(3) . . ?
C31 O30 Li3 145.6(4) . . ?
C37 O31 Zn 127.0(3) . . ?
C37 O31 Li3 106.0(3) . . ?
Zn O31 Li3 126.8(2) . . ?
C48 O40 C41 107.8(4) . . ?
C48 O40 Li4 102.8(3) . . ?
C41 O40 Li4 148.5(4) . . ?
C47 O41 Li1 134.4(3) . . ?
C47 O41 Li3 114.8(3) . . ?
Li1 O41 Li3 84.4(3) . . ?
C47 O41 Li4 103.7(3) . . ?
Li1 O41 Li4 115.9(3) . . ?
Li3 O41 Li4 94.7(3) . . ?
C58 O50 C51 108.2(4) . . ?
C58 O50 Li4 102.8(3) . . ?
C51 O50 Li4 147.8(4) . . ?
C57 O51 Li4 112.4(4) . . ?
C57 O51 Zn 132.3(3) . . ?
Li4 O51 Zn 107.1(3) . . ?
C112 C11 O10 106.8(4) . . ?
C112 C11 C111 113.0(5) . . ?
O10 C11 C111 106.0(4) . . ?
C112 C11 C12 114.0(4) . . ?
O10 C11 C12 103.9(4) . . ?
C111 C11 C12 112.2(4) . . ?
C13 C12 C11 103.6(4) . . ?
C18 C13 C14 119.4(4) . . ?
C18 C13 C12 107.5(4) . . ?
C14 C13 C12 133.1(4) . . ?
C13 C14 C15 118.1(4) . . ?
C14 C15 C16 121.6(5) . . ?
C17 C16 C15 121.2(4) . . ?
O11 C17 C16 125.3(4) . . ?
O11 C17 C18 119.9(4) . . ?
C16 C17 C18 114.8(4) . . ?
O11 C17 Li1 44.9(2) . . ?
C16 C17 Li1 170.2(3) . . ?
C18 C17 Li1 75.0(3) . . ?
O11 C17 Li2 38.5(2) . . ?
C16 C17 Li2 96.8(3) . . ?
C18 C17 Li2 136.1(3) . . ?
Li1 C17 Li2 74.1(2) . . ?
C13 C18 O10 113.9(4) . . ?
C13 C18 C17 124.9(4) . . ?
O10 C18 C17 121.2(4) . . ?
C13 C18 Li1 159.9(4) . . ?
O10 C18 Li1 46.0(2) . . ?
C17 C18 Li1 75.2(3) . . ?
C212 C21 O20 106.8(4) . . ?
C212 C21 C211 112.8(5) . . ?
O20 C21 C211 106.4(4) . . ?
C212 C21 C22 112.8(5) . . ?
O20 C21 C22 104.8(4) . . ?
C211 C21 C22 112.5(5) . . ?
C23 C22 C21 104.2(4) . . ?
C28 C23 C24 118.6(5) . . ?
C28 C23 C22 108.6(5) . . ?
C24 C23 C22 132.7(5) . . ?
C25 C24 C23 118.5(5) . . ?
C24 C25 C26 121.3(5) . . ?
C27 C26 C25 120.7(5) . . ?
O21 C27 C28 117.6(4) . . ?
O21 C27 C26 126.8(4) . . ?
C28 C27 C26 115.5(4) . . ?
O21 C27 Li2 41.9(2) . . ?
C28 C27 Li2 75.8(3) . . ?
C26 C27 Li2 167.8(4) . . ?
C23 C28 O20 114.4(4) . . ?
C23 C28 C27 125.4(5) . . ?
O20 C28 C27 120.1(4) . . ?
C23 C28 Li2 159.5(4) . . ?
O20 C28 Li2 45.5(2) . . ?
C27 C28 Li2 74.7(3) . . ?
O30 C31 C311 106.8(4) . . ?
O30 C31 C312 105.6(4) . . ?
C311 C31 C312 115.4(6) . . ?
O30 C31 C32 104.6(4) . . ?
C311 C31 C32 113.5(5) . . ?
C312 C31 C32 109.9(5) . . ?
C33 C32 C31 103.6(4) . . ?
C38 C33 C34 119.1(5) . . ?
C38 C33 C32 107.8(4) . . ?
C34 C33 C32 133.1(4) . . ?
C33 C34 C35 118.1(4) . . ?
C36 C35 C34 121.2(5) . . ?
C35 C36 C37 121.2(5) . . ?
O31 C37 C38 119.5(4) . . ?
O31 C37 C36 125.8(4) . . ?
C38 C37 C36 114.7(4) . . ?
O31 C37 Li3 45.3(2) . . ?
C38 C37 Li3 74.4(3) . . ?
C36 C37 Li3 169.7(4) . . ?
C33 C38 C37 125.6(4) . . ?
C33 C38 O30 113.5(4) . . ?
C37 C38 O30 120.8(4) . . ?
C33 C38 Li3 158.7(4) . . ?
C37 C38 Li3 75.6(3) . . ?
O30 C38 Li3 45.4(2) . . ?
O40 C41 C411 106.1(4) . . ?
O40 C41 C412 106.1(4) . . ?
C411 C41 C412 113.2(6) . . ?
O40 C41 C42 103.3(5) . . ?
C411 C41 C42 112.4(5) . . ?
C412 C41 C42 114.6(5) . . ?
C43 C42 C41 103.9(4) . . ?
C48 C43 C44 117.0(6) . . ?
C48 C43 C42 107.6(5) . . ?
C44 C43 C42 135.4(5) . . ?
C45 C44 C43 119.0(5) . . ?
C44 C45 C46 121.5(6) . . ?
C45 C46 C47 121.3(6) . . ?
O41 C47 C48 120.0(4) . . ?
O41 C47 C46 125.0(4) . . ?
C48 C47 C46 114.9(4) . . ?
O41 C47 Li4 46.9(2) . . ?
C48 C47 Li4 74.6(3) . . ?
C46 C47 Li4 165.3(4) . . ?
O41 C47 Li3 39.2(2) . . ?
C48 C47 Li3 110.4(3) . . ?
C46 C47 Li3 118.8(4) . . ?
Li4 C47 Li3 64.3(2) . . ?
C43 C48 C47 126.2(5) . . ?
C43 C48 O40 113.8(5) . . ?
C47 C48 O40 119.9(4) . . ?
C43 C48 Li4 155.0(4) . . ?
C47 C48 Li4 75.2(3) . . ?
O40 C48 Li4 46.5(2) . . ?
C512 C51 O50 107.7(4) . . ?
C512 C51 C511 113.7(6) . . ?
O50 C51 C511 106.2(4) . . ?
C512 C51 C52 111.0(5) . . ?
O50 C51 C52 104.9(4) . . ?
C511 C51 C52 112.8(6) . . ?
C53 C52 C51 104.3(4) . . ?
C54 C53 C58 119.8(5) . . ?
C54 C53 C52 132.9(5) . . ?
C58 C53 C52 107.3(5) . . ?
C53 C54 C55 118.2(5) . . ?
C56 C55 C54 120.9(5) . . ?
C57 C56 C55 121.7(5) . . ?
O51 C57 C56 126.9(4) . . ?
O51 C57 C58 118.3(4) . . ?
C56 C57 C58 114.7(4) . . ?
O51 C57 Li4 40.4(2) . . ?
C56 C57 Li4 166.9(4) . . ?
C58 C57 Li4 78.0(3) . . ?
O50 C58 C53 114.8(4) . . ?
O50 C58 C57 120.5(4) . . ?
C53 C58 C57 124.6(5) . . ?
O50 C58 Li4 48.3(2) . . ?
C53 C58 Li4 162.5(4) . . ?
C57 C58 Li4 72.4(3) . . ?
C11N N1 Li1 171.5(5) . . ?
C21N N2 Li2 157.6(5) . . ?
N1 C11N C12N 177.8(5) . . ?
N2 C21N C22N 179.3(6) . . ?
N3 C31N C32N 170.7(13) . . ?
N4 C41N C42N 178.4(13) . . ?
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
Zn O21 1.934(3) . ?
Zn O51 1.945(3) . ?
Zn O31 1.972(3) . ?
Zn Cl 2.2231(12) . ?
Zn Li4 3.078(8) . ?
Zn Li2 3.296(7) . ?
Li1 O41 1.889(7) . ?
Li1 O11 1.993(7) . ?
Li1 O10 2.006(7) . ?
Li1 N1 2.018(8) . ?
Li1 Li3 2.564(9) . ?
Li1 C18 2.698(8) . ?
Li1 C17 2.700(8) . ?
Li1 Li2 3.280(10) . ?
Li1 Li4 3.287(10) . ?
Li2 O11 1.888(7) . ?
Li2 O21 1.925(8) . ?
Li2 O20 2.005(7) . ?
Li2 N2 2.053(8) . ?
Li2 C27 2.700(8) . ?
Li2 C28 2.713(8) . ?
Li2 C17 2.741(8) . ?
Li2 Li3 2.879(10) . ?
Li3 O11 1.890(7) . ?
Li3 O41 1.927(7) . ?
Li3 O30 1.960(7) . ?
Li3 O31 1.983(7) . ?
Li3 C38 2.667(8) . ?
Li3 C37 2.682(8) . ?
Li3 C47 2.766(8) . ?
Li3 Li4 2.881(11) . ?
Li4 O51 1.881(8) . ?
Li4 O40 1.960(8) . ?
Li4 O41 1.988(8) . ?
Li4 O50 2.106(9) . ?
Li4 C48 2.636(9) . ?
Li4 C47 2.643(9) . ?
Li4 C57 2.682(9) . ?
Li4 C58 2.753(9) . ?
O10 C18 1.372(5) . ?
O10 C11 1.487(5) . ?
O11 C17 1.334(5) . ?
O20 C28 1.373(5) . ?
O20 C21 1.490(5) . ?
O21 C27 1.335(5) . ?
O30 C38 1.385(5) . ?
O30 C31 1.476(5) . ?
O31 C37 1.340(5) . ?
O40 C48 1.381(6) . ?
O40 C41 1.479(5) . ?
O41 C47 1.334(5) . ?
O50 C58 1.368(5) . ?
O50 C51 1.479(5) . ?
O51 C57 1.326(5) . ?
C11 C112 1.481(6) . ?
C11 C111 1.498(7) . ?
C11 C12 1.533(7) . ?
C12 C13 1.498(6) . ?
C13 C18 1.365(6) . ?
C13 C14 1.375(6) . ?
C14 C15 1.376(7) . ?
C15 C16 1.395(6) . ?
C16 C17 1.389(6) . ?
C17 C18 1.391(6) . ?
C21 C212 1.482(8) . ?
C21 C211 1.491(7) . ?
C21 C22 1.553(7) . ?
C22 C23 1.492(7) . ?
C23 C28 1.364(6) . ?
C23 C24 1.383(7) . ?
C24 C25 1.380(7) . ?
C25 C26 1.402(7) . ?
C26 C27 1.385(6) . ?
C27 C28 1.376(6) . ?
C31 C311 1.476(7) . ?
C31 C312 1.517(8) . ?
C31 C32 1.525(7) . ?
C32 C33 1.501(7) . ?
C33 C38 1.359(6) . ?
C33 C34 1.377(7) . ?
C34 C35 1.392(7) . ?
C35 C36 1.392(6) . ?
C36 C37 1.394(6) . ?
C37 C38 1.383(6) . ?
C41 C411 1.503(8) . ?
C41 C412 1.504(8) . ?
C41 C42 1.550(9) . ?
C42 C43 1.498(8) . ?
C43 C48 1.360(6) . ?
C43 C44 1.405(9) . ?
C44 C45 1.374(9) . ?
C45 C46 1.375(7) . ?
C46 C47 1.392(6) . ?
C47 C48 1.378(6) . ?
C51 C512 1.472(8) . ?
C51 C511 1.483(8) . ?
C51 C52 1.550(8) . ?
C52 C53 1.506(8) . ?
C53 C54 1.359(7) . ?
C53 C58 1.371(6) . ?
C54 C55 1.394(8) . ?
C55 C56 1.394(6) . ?
C56 C57 1.384(6) . ?
C57 C58 1.390(6) . ?
N1 C11N 1.126(6) . ?
N2 C21N 1.116(6) . ?
N3 C31N 1.153(10) . ?
N4 C41N 1.062(11) . ?
C11N C12N 1.434(7) . ?
C21N C22N 1.453(7) . ?
C31N C32N 1.303(9) . ?
C41N C42N 1.393(12) . ?
