#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:49:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179395 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/92/4329250.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_4329250
loop_
_publ_author_name
'Yuanting Su'
'Yanxia Zhao'
'Jing Gao'
'Qingsong Dong'
'Biao Wu'
'Xiao-Juan Yang'
_publ_contact_author_address
; Lanzhou Institute of Chemical Physics, 
Chinese Academy of Sciences, Lanzhou 730000, P. R. China
;
_publ_contact_author_email       yangxj@lzb.ac.cn
_publ_contact_author_fax         +86-931-4968286
_publ_contact_author_name        'Xiao-Juan, Yang'
_publ_contact_author_phone       +86-931-4968286
_publ_section_title
;
 Alkali Metal and Zinc Complexes of a Bridging
 2,5-Diamino-1,4-Benzoquinonediimine Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5889
_journal_page_last               5896
_journal_paper_doi               10.1021/ic3004867
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C84 H132 Cl4 Li2 N4 O6 Zn2'
_chemical_formula_weight         1580.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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                 113.048(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.5095(15)
_cell_length_b                   10.6328(12)
_cell_length_c                   32.878(3)
_cell_measurement_temperature    150(2)
_cell_volume                     4345.7(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            27634
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  0.7854
_exptl_absorpt_correction_T_min  0.7602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_description       purple
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.718
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7607
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0694
_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)+(0.0001P)²+27.4650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1692
_reflns_number_gt                5501
_reflns_number_total             7607
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3004867_si_002_6.cif
_cod_data_source_block           Zn-Li-dabqdi-THF
_cod_database_code               4329250
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.07347(5) 0.57108(7) 0.878056(19) 0.03321(18) Uani 1 1 d .
Li1 Li 0.2006(9) 0.7747(10) 0.9860(4) 0.050(3) Uani 1 1 d .
Cl1 Cl 0.14116(9) 0.41134(13) 0.92877(4) 0.0296(3) Uani 1 1 d .
Cl2 Cl 0.05885(12) 0.74640(15) 0.91630(4) 0.0430(4) Uani 1 1 d .
N1 N 0.1452(3) 0.6037(4) 0.83532(13) 0.0284(10) Uani 1 1 d .
N2 N -0.0555(3) 0.5383(4) 0.82120(13) 0.0294(10) Uani 1 1 d .
O1 O 0.1869(5) 0.9450(5) 1.00255(16) 0.0739(16) Uani 1 1 d .
O2 O 0.2044(3) 0.6676(4) 1.03313(14) 0.0544(12) Uani 1 1 d .
O3 O 0.3450(3) 0.7611(4) 0.98626(15) 0.0526(11) Uani 1 1 d .
C1 C 0.0805(4) 0.5811(5) 0.79372(16) 0.0269(11) Uani 1 1 d .
C2 C -0.0355(4) 0.5614(5) 0.78560(16) 0.0267(11) Uani 1 1 d .
C3 C 0.1118(4) 0.5702(5) 0.75810(15) 0.0277(11) Uani 1 1 d .
H3 H 0.1862 0.5687 0.7635 0.033 Uiso 1 1 calc R
C4 C 0.2542(4) 0.6380(5) 0.84452(16) 0.0300(12) Uani 1 1 d .
C5 C 0.3313(4) 0.5450(5) 0.84947(17) 0.0331(13) Uani 1 1 d .
C6 C 0.4371(4) 0.5840(6) 0.85925(19) 0.0438(15) Uani 1 1 d .
H6 H 0.4908 0.5226 0.8627 0.053 Uiso 1 1 calc R
C7 C 0.4647(5) 0.7078(7) 0.8639(2) 0.0484(16) Uani 1 1 d .
H7 H 0.5369 0.7319 0.8701 0.058 Uiso 1 1 calc R
C8 C 0.3877(5) 0.7992(6) 0.85971(19) 0.0440(15) Uani 1 1 d .
H8 H 0.4083 0.8852 0.8639 0.053 Uiso 1 1 calc R
C9 C 0.2807(4) 0.7665(6) 0.84947(17) 0.0358(13) Uani 1 1 d .
C10 C 0.3049(4) 0.4066(6) 0.84536(19) 0.0399(14) Uani 1 1 d .
H10 H 0.2252 0.3981 0.8359 0.048 Uiso 1 1 calc R
C11 C 0.3590(5) 0.3399(7) 0.8902(2) 0.0591(19) Uani 1 1 d .
H11A H 0.4370 0.3527 0.9014 0.089 Uiso 1 1 calc R
H11B H 0.3431 0.2497 0.8865 0.089 Uiso 1 1 calc R
H11C H 0.3314 0.3749 0.9113 0.089 Uiso 1 1 calc R
C12 C 0.3361(6) 0.3411(7) 0.8108(2) 0.063(2) Uani 1 1 d .
H12A H 0.3053 0.3871 0.7828 0.095 Uiso 1 1 calc R
H12B H 0.3084 0.2549 0.8065 0.095 Uiso 1 1 calc R
H12C H 0.4146 0.3394 0.8209 0.095 Uiso 1 1 calc R
C13 C 0.1971(5) 0.8673(6) 0.84412(19) 0.0417(14) Uani 1 1 d .
H13 H 0.1360 0.8262 0.8490 0.050 Uiso 1 1 calc R
C14 C 0.2381(6) 0.9734(8) 0.8778(3) 0.073(2) Uani 1 1 d .
H14A H 0.2703 0.9377 0.9077 0.110 Uiso 1 1 calc R
H14B H 0.1780 1.0284 0.8757 0.110 Uiso 1 1 calc R
H14C H 0.2924 1.0223 0.8718 0.110 Uiso 1 1 calc R
C15 C 0.1522(7) 0.9188(8) 0.7967(2) 0.075(2) Uani 1 1 d .
H15A H 0.2089 0.9646 0.7914 0.112 Uiso 1 1 calc R
H15B H 0.0922 0.9759 0.7927 0.112 Uiso 1 1 calc R
H15C H 0.1269 0.8489 0.7758 0.112 Uiso 1 1 calc R
C16 C -0.1620(4) 0.4993(6) 0.81543(16) 0.0329(13) Uani 1 1 d .
C17 C -0.1790(5) 0.3696(6) 0.81897(19) 0.0423(15) Uani 1 1 d .
C18 C -0.2819(5) 0.3309(7) 0.8128(2) 0.0568(18) Uani 1 1 d .
H18 H -0.2955 0.2439 0.8148 0.068 Uiso 1 1 calc R
C19 C -0.3651(5) 0.4161(8) 0.8039(2) 0.063(2) Uani 1 1 d .
H19 H -0.4352 0.3875 0.7994 0.076 Uiso 1 1 calc R
C20 C -0.3462(5) 0.5415(7) 0.8015(2) 0.0547(18) Uani 1 1 d .
H20 H -0.4034 0.5996 0.7960 0.066 Uiso 1 1 calc R
C21 C -0.2446(4) 0.5861(6) 0.80690(17) 0.0375(13) Uani 1 1 d .
C22 C -0.0894(6) 0.2732(6) 0.8278(2) 0.0514(17) Uani 1 1 d .
H22 H -0.0195 0.3190 0.8419 0.062 Uiso 1 1 calc R
C23 C -0.0922(7) 0.2178(9) 0.7849(3) 0.087(3) Uani 1 1 d .
H23A H -0.0314 0.1602 0.7912 0.130 Uiso 1 1 calc R
H23B H -0.0873 0.2856 0.7656 0.130 Uiso 1 1 calc R
H23C H -0.1598 0.1718 0.7702 0.130 Uiso 1 1 calc R
C24 C -0.0907(8) 0.1700(8) 0.8593(3) 0.091(3) Uani 1 1 d .
H24A H -0.1543 0.1170 0.8451 0.136 Uiso 1 1 calc R
H24B H -0.0930 0.2077 0.8862 0.136 Uiso 1 1 calc R
H24C H -0.0256 0.1187 0.8671 0.136 Uiso 1 1 calc R
C25 C -0.2275(5) 0.7265(6) 0.8048(2) 0.0446(15) Uani 1 1 d .
H25 H -0.1545 0.7396 0.8044 0.053 Uiso 1 1 calc R
C26 C -0.3101(6) 0.7848(8) 0.7627(2) 0.071(2) Uani 1 1 d .
H26A H -0.3047 0.7448 0.7368 0.107 Uiso 1 1 calc R
H26B H -0.2960 0.8751 0.7623 0.107 Uiso 1 1 calc R
H26C H -0.3826 0.7721 0.7621 0.107 Uiso 1 1 calc R
C27 C -0.2299(6) 0.7925(7) 0.8459(2) 0.0572(18) Uani 1 1 d .
H27A H -0.3013 0.7829 0.8466 0.086 Uiso 1 1 calc R
H27B H -0.2140 0.8821 0.8448 0.086 Uiso 1 1 calc R
H27C H -0.1758 0.7547 0.8725 0.086 Uiso 1 1 calc R
C28 C 0.1398(9) 1.0481(8) 0.9722(3) 0.094(3) Uani 1 1 d .
H28A H 0.0734 1.0209 0.9474 0.113 Uiso 1 1 calc R
H28B H 0.1911 1.0814 0.9601 0.113 Uiso 1 1 calc R
C29 C 0.1154(11) 1.1440(10) 0.9998(4) 0.129(5) Uani 1 1 d .
H29A H 0.0466 1.1267 1.0029 0.155 Uiso 1 1 calc R
H29B H 0.1144 1.2303 0.9884 0.155 Uiso 1 1 calc R
C30 C 0.2117(13) 1.1220(16) 1.0426(5) 0.167(6) Uani 1 1 d U
H30A H 0.2776 1.1589 1.0412 0.201 Uiso 1 1 calc R
H30B H 0.1999 1.1591 1.0680 0.201 Uiso 1 1 calc R
C31 C 0.2200(11) 0.9842(10) 1.0463(3) 0.121(4) Uani 1 1 d .
H31A H 0.2948 0.9576 1.0640 0.146 Uiso 1 1 calc R
H31B H 0.1722 0.9501 1.0601 0.146 Uiso 1 1 calc R
C32 C 0.2986(6) 0.6101(9) 1.0660(3) 0.082(3) Uani 1 1 d .
H32A H 0.3216 0.6565 1.0943 0.098 Uiso 1 1 calc R
H32B H 0.3588 0.6094 1.0560 0.098 Uiso 1 1 calc R
C33 C 0.2657(6) 0.4795(8) 1.0713(3) 0.078(3) Uani 1 1 d .
H33A H 0.2757 0.4222 1.0494 0.093 Uiso 1 1 calc R
H33B H 0.3077 0.4473 1.1014 0.093 Uiso 1 1 calc R
C34 C 0.1505(5) 0.4914(8) 1.0633(3) 0.068(2) Uani 1 1 d .
H34A H 0.1413 0.5140 1.0908 0.081 Uiso 1 1 calc R
H34B H 0.1114 0.4121 1.0515 0.081 Uiso 1 1 calc R
C35 C 0.1118(5) 0.5948(8) 1.0299(2) 0.064(2) Uani 1 1 d .
H35A H 0.0763 0.5593 0.9998 0.077 Uiso 1 1 calc R
H35B H 0.0594 0.6485 1.0361 0.077 Uiso 1 1 calc R
C36 C 0.3768(5) 0.6571(6) 0.9662(2) 0.0524(17) Uani 1 1 d .
H36A H 0.3452 0.6651 0.9336 0.063 Uiso 1 1 calc R
H36B H 0.3530 0.5765 0.9744 0.063 Uiso 1 1 calc R
C37 C 0.4974(5) 0.6630(7) 0.9835(2) 0.0585(18) Uani 1 1 d .
H37A H 0.5244 0.6292 0.9617 0.070 Uiso 1 1 calc R
H37B H 0.5306 0.6157 1.0116 0.070 Uiso 1 1 calc R
C38 C 0.5199(6) 0.8028(7) 0.9908(3) 0.066(2) Uani 1 1 d .
H38A H 0.5923 0.8184 1.0139 0.080 Uiso 1 1 calc R
H38B H 0.5140 0.8451 0.9631 0.080 Uiso 1 1 calc R
C39 C 0.4330(6) 0.8464(7) 1.0055(3) 0.065(2) Uani 1 1 d .
H39A H 0.4591 0.8447 1.0382 0.078 Uiso 1 1 calc R
H39B H 0.4105 0.9333 0.9952 0.078 Uiso 1 1 calc R
C40 C 0.5351(7) 0.0585(10) 0.7709(3) 0.094(3) Uani 1 1 d D
H40A H 0.5856 -0.0125 0.7752 0.113 Uiso 1 1 calc R
H40B H 0.5776 0.1372 0.7765 0.113 Uiso 1 1 calc R
C41 C 0.4895(12) 0.049(2) 0.8017(5) 0.209(11) Uani 1 1 d D
H41A H 0.4589 -0.0366 0.8000 0.251 Uiso 1 1 calc R
H41B H 0.4297 0.1098 0.7942 0.251 Uiso 1 1 calc R
C42 C 0.5602(17) 0.0703(19) 0.8439(11) 0.35(2) Uani 1 1 d .
H42A H 0.5259 0.0504 0.8644 0.522 Uiso 1 1 calc R
H42B H 0.5819 0.1589 0.8472 0.522 Uiso 1 1 calc R
H42C H 0.6239 0.0170 0.8505 0.522 Uiso 1 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'
Cl Cl 0.1484 0.1585 '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'
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
N1 Zn1 N2 82.04(16) . .
N1 Zn1 Cl2 114.04(14) . .
N2 Zn1 Cl2 114.67(13) . .
N1 Zn1 Cl1 117.79(13) . .
N2 Zn1 Cl1 119.69(13) . .
Cl2 Zn1 Cl1 107.25(5) . .
O2 Li1 O1 107.9(6) . .
O2 Li1 O3 104.1(5) . .
O1 Li1 O3 106.0(6) . .
O2 Li1 Cl2 117.8(5) . .
O1 Li1 Cl2 105.3(5) . .
O3 Li1 Cl2 115.1(5) . .
Zn1 Cl2 Li1 115.0(3) . .
C1 N1 C4 118.2(4) . .
C1 N1 Zn1 112.6(3) . .
C4 N1 Zn1 129.1(3) . .
C2 N2 C16 118.5(4) . .
C2 N2 Zn1 112.7(3) . .
C16 N2 Zn1 128.8(3) . .
C31 O1 C28 111.2(7) . .
C31 O1 Li1 123.2(6) . .
C28 O1 Li1 125.6(6) . .
C35 O2 C32 108.3(5) . .
C35 O2 Li1 121.0(5) . .
C32 O2 Li1 126.6(5) . .
C39 O3 C36 110.2(5) . .
C39 O3 Li1 127.6(5) . .
C36 O3 Li1 122.2(5) . .
N1 C1 C3 125.9(5) . .
N1 C1 C2 115.5(4) . .
C3 C1 C2 118.6(4) . .
N2 C2 C3 126.6(5) . 2_556
N2 C2 C1 115.4(4) . .
C3 C2 C1 118.0(4) 2_556 .
C1 C3 C2 121.4(4) . 2_556
C1 C3 H3 119.3 . .
C2 C3 H3 119.3 2_556 .
C5 C4 C9 121.9(5) . .
C5 C4 N1 120.2(5) . .
C9 C4 N1 117.9(5) . .
C6 C5 C4 117.7(5) . .
C6 C5 C10 119.7(5) . .
C4 C5 C10 122.6(5) . .
C7 C6 C5 121.5(6) . .
C7 C6 H6 119.2 . .
C5 C6 H6 119.2 . .
C6 C7 C8 120.2(6) . .
C6 C7 H7 119.9 . .
C8 C7 H7 119.9 . .
C7 C8 C9 121.0(6) . .
C7 C8 H8 119.5 . .
C9 C8 H8 119.5 . .
C8 C9 C4 117.7(5) . .
C8 C9 C13 120.4(6) . .
C4 C9 C13 121.9(5) . .
C5 C10 C12 112.8(5) . .
C5 C10 C11 110.9(5) . .
C12 C10 C11 109.7(6) . .
C5 C10 H10 107.8 . .
C12 C10 H10 107.8 . .
C11 C10 H10 107.8 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C9 C13 C14 113.3(5) . .
C9 C13 C15 110.5(5) . .
C14 C13 C15 111.1(6) . .
C9 C13 H13 107.2 . .
C14 C13 H13 107.2 . .
C15 C13 H13 107.2 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C21 C16 C17 121.5(5) . .
C21 C16 N2 121.3(5) . .
C17 C16 N2 117.2(5) . .
C18 C17 C16 117.7(6) . .
C18 C17 C22 120.3(6) . .
C16 C17 C22 122.0(5) . .
C19 C18 C17 121.4(7) . .
C19 C18 H18 119.3 . .
C17 C18 H18 119.3 . .
C20 C19 C18 119.8(6) . .
C20 C19 H19 120.1 . .
C18 C19 H19 120.1 . .
C19 C20 C21 121.4(7) . .
C19 C20 H20 119.3 . .
C21 C20 H20 119.3 . .
C16 C21 C20 118.1(6) . .
C16 C21 C25 122.6(5) . .
C20 C21 C25 119.3(6) . .
C24 C22 C23 110.6(7) . .
C24 C22 C17 113.3(6) . .
C23 C22 C17 110.8(6) . .
C24 C22 H22 107.2 . .
C23 C22 H22 107.2 . .
C17 C22 H22 107.2 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C21 C25 C26 111.8(6) . .
C21 C25 C27 110.7(5) . .
C26 C25 C27 110.6(6) . .
C21 C25 H25 107.9 . .
C26 C25 H25 107.9 . .
C27 C25 H25 107.9 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O1 C28 C29 103.9(7) . .
O1 C28 H28A 111.0 . .
C29 C28 H28A 111.0 . .
O1 C28 H28B 111.0 . .
C29 C28 H28B 111.0 . .
H28A C28 H28B 109.0 . .
C28 C29 C30 98.4(10) . .
C28 C29 H29A 112.1 . .
C30 C29 H29A 112.1 . .
C28 C29 H29B 112.1 . .
C30 C29 H29B 112.1 . .
H29A C29 H29B 109.7 . .
C31 C30 C29 103.9(12) . .
C31 C30 H30A 111.0 . .
C29 C30 H30A 111.0 . .
C31 C30 H30B 111.0 . .
C29 C30 H30B 111.0 . .
H30A C30 H30B 109.0 . .
O1 C31 C30 103.2(10) . .
O1 C31 H31A 111.1 . .
C30 C31 H31A 111.1 . .
O1 C31 H31B 111.1 . .
C30 C31 H31B 111.1 . .
H31A C31 H31B 109.1 . .
O2 C32 C33 105.4(6) . .
O2 C32 H32A 110.7 . .
C33 C32 H32A 110.7 . .
O2 C32 H32B 110.7 . .
C33 C32 H32B 110.7 . .
H32A C32 H32B 108.8 . .
C34 C33 C32 103.9(7) . .
C34 C33 H33A 111.0 . .
C32 C33 H33A 111.0 . .
C34 C33 H33B 111.0 . .
C32 C33 H33B 111.0 . .
H33A C33 H33B 109.0 . .
C33 C34 C35 103.5(6) . .
C33 C34 H34A 111.1 . .
C35 C34 H34A 111.1 . .
C33 C34 H34B 111.1 . .
C35 C34 H34B 111.1 . .
H34A C34 H34B 109.0 . .
O2 C35 C34 107.3(5) . .
O2 C35 H35A 110.2 . .
C34 C35 H35A 110.2 . .
O2 C35 H35B 110.2 . .
C34 C35 H35B 110.2 . .
H35A C35 H35B 108.5 . .
O3 C36 C37 105.6(5) . .
O3 C36 H36A 110.6 . .
C37 C36 H36A 110.6 . .
O3 C36 H36B 110.6 . .
C37 C36 H36B 110.6 . .
H36A C36 H36B 108.8 . .
C36 C37 C38 102.8(6) . .
C36 C37 H37A 111.2 . .
C38 C37 H37A 111.2 . .
C36 C37 H37B 111.2 . .
C38 C37 H37B 111.2 . .
H37A C37 H37B 109.1 . .
C39 C38 C37 102.6(6) . .
C39 C38 H38A 111.2 . .
C37 C38 H38A 111.2 . .
C39 C38 H38B 111.2 . .
C37 C38 H38B 111.2 . .
H38A C38 H38B 109.2 . .
O3 C39 C38 106.2(6) . .
O3 C39 H39A 110.5 . .
C38 C39 H39A 110.5 . .
O3 C39 H39B 110.5 . .
C38 C39 H39B 110.5 . .
H39A C39 H39B 108.7 . .
C41 C40 C40 114.6(13) . 2_656
C41 C40 H40A 108.6 . .
C40 C40 H40A 108.6 2_656 .
C41 C40 H40B 108.6 . .
C40 C40 H40B 108.6 2_656 .
H40A C40 H40B 107.6 . .
C40 C41 C42 113.5(15) . .
C40 C41 H41A 108.9 . .
C42 C41 H41A 108.9 . .
C40 C41 H41B 108.9 . .
C42 C41 H41B 108.9 . .
H41A C41 H41B 107.7 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.025(4) .
Zn1 N2 2.025(4) .
Zn1 Cl2 2.2999(17) .
Zn1 Cl1 2.3038(13) .
Li1 O2 1.907(12) .
Li1 O1 1.921(12) .
Li1 O3 1.953(12) .
Li1 Cl2 2.361(11) .
N1 C1 1.325(6) .
N1 C4 1.429(6) .
N2 C2 1.323(6) .
N2 C16 1.437(6) .
O1 C31 1.393(10) .
O1 C28 1.451(9) .
O2 C35 1.439(8) .
O2 C32 1.444(8) .
O3 C39 1.431(8) .
O3 C36 1.437(8) .
C1 C3 1.397(7) .
C1 C2 1.498(7) .
C2 C3 1.405(7) 2_556
C3 C2 1.405(7) 2_556
C3 H3 0.9500 .
C4 C5 1.399(8) .
C4 C9 1.406(8) .
C5 C6 1.398(7) .
C5 C10 1.508(8) .
C6 C7 1.361(9) .
C6 H6 0.9500 .
C7 C8 1.391(9) .
C7 H7 0.9500 .
C8 C9 1.393(8) .
C8 H8 0.9500 .
C9 C13 1.517(8) .
C10 C12 1.526(9) .
C10 C11 1.539(8) .
C10 H10 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.525(9) .
C13 C15 1.535(9) .
C13 H13 1.0000 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C21 1.389(8) .
C16 C17 1.411(8) .
C17 C18 1.387(8) .
C17 C22 1.524(9) .
C18 C19 1.382(10) .
C18 H18 0.9500 .
C19 C20 1.366(11) .
C19 H19 0.9500 .
C20 C21 1.395(8) .
C20 H20 0.9500 .
C21 C25 1.516(9) .
C22 C24 1.515(10) .
C22 C23 1.515(10) .
C22 H22 1.0000 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.528(9) .
C25 C27 1.534(9) .
C25 H25 1.0000 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.486(12) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.514(17) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.472(18) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.489(11) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.479(10) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.496(10) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.501(9) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.517(10) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.508(10) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.380(14) .
C40 C40 1.330(17) 2_656
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.36(3) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
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_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 Zn1 Cl2 Li1 -93.7(3) . .
N2 Zn1 Cl2 Li1 174.2(3) . .
Cl1 Zn1 Cl2 Li1 38.7(3) . .
O2 Li1 Cl2 Zn1 -74.2(6) . .
O1 Li1 Cl2 Zn1 165.5(4) . .
O3 Li1 Cl2 Zn1 49.2(6) . .
N2 Zn1 N1 C1 -4.2(4) . .
Cl2 Zn1 N1 C1 -117.7(3) . .
Cl1 Zn1 N1 C1 115.3(3) . .
N2 Zn1 N1 C4 -179.5(5) . .
Cl2 Zn1 N1 C4 67.0(5) . .
Cl1 Zn1 N1 C4 -60.0(5) . .
N1 Zn1 N2 C2 -4.6(4) . .
Cl2 Zn1 N2 C2 108.3(4) . .
Cl1 Zn1 N2 C2 -122.1(3) . .
N1 Zn1 N2 C16 178.0(5) . .
Cl2 Zn1 N2 C16 -69.2(5) . .
Cl1 Zn1 N2 C16 60.4(5) . .
O2 Li1 O1 C31 24.5(11) . .
O3 Li1 O1 C31 -86.6(10) . .
Cl2 Li1 O1 C31 151.1(8) . .
O2 Li1 O1 C28 -154.0(7) . .
O3 Li1 O1 C28 94.9(9) . .
Cl2 Li1 O1 C28 -27.4(10) . .
O1 Li1 O2 C35 103.6(7) . .
O3 Li1 O2 C35 -144.1(6) . .
Cl2 Li1 O2 C35 -15.3(9) . .
O1 Li1 O2 C32 -102.0(8) . .
O3 Li1 O2 C32 10.4(9) . .
Cl2 Li1 O2 C32 139.1(7) . .
O2 Li1 O3 C39 -98.8(7) . .
O1 Li1 O3 C39 15.0(9) . .
Cl2 Li1 O3 C39 130.8(6) . .
O2 Li1 O3 C36 80.7(7) . .
O1 Li1 O3 C36 -165.6(5) . .
Cl2 Li1 O3 C36 -49.8(8) . .
C4 N1 C1 C3 9.6(8) . .
Zn1 N1 C1 C3 -166.3(4) . .
C4 N1 C1 C2 -172.7(5) . .
Zn1 N1 C1 C2 11.4(6) . .
C16 N2 C2 C3 10.1(8) . 2_556
Zn1 N2 C2 C3 -167.6(4) . 2_556
C16 N2 C2 C1 -170.5(5) . .
Zn1 N2 C2 C1 11.8(6) . .
N1 C1 C2 N2 -15.9(7) . .
C3 C1 C2 N2 162.0(5) . .
N1 C1 C2 C3 163.5(5) . 2_556
C3 C1 C2 C3 -18.6(6) . 2_556
N1 C1 C3 C2 -172.1(5) . 2_556
C2 C1 C3 C2 10.2(7) . 2_556
C1 N1 C4 C5 -83.5(6) . .
Zn1 N1 C4 C5 91.6(6) . .
C1 N1 C4 C9 98.1(6) . .
Zn1 N1 C4 C9 -86.8(6) . .
C9 C4 C5 C6 -0.5(8) . .
N1 C4 C5 C6 -178.8(5) . .
C9 C4 C5 C10 178.5(5) . .
N1 C4 C5 C10 0.2(8) . .
C4 C5 C6 C7 0.1(8) . .
C10 C5 C6 C7 -179.0(6) . .
C5 C6 C7 C8 1.0(10) . .
C6 C7 C8 C9 -1.8(9) . .
C7 C8 C9 C4 1.3(8) . .
C7 C8 C9 C13 -178.9(5) . .
C5 C4 C9 C8 -0.2(8) . .
N1 C4 C9 C8 178.2(5) . .
C5 C4 C9 C13 -180.0(5) . .
N1 C4 C9 C13 -1.6(7) . .
C6 C5 C10 C12 -56.7(7) . .
C4 C5 C10 C12 124.3(6) . .
C6 C5 C10 C11 66.8(7) . .
C4 C5 C10 C11 -112.2(6) . .
C8 C9 C13 C14 -39.8(8) . .
C4 C9 C13 C14 140.0(6) . .
C8 C9 C13 C15 85.7(7) . .
C4 C9 C13 C15 -94.5(7) . .
C2 N2 C16 C21 -80.5(7) . .
Zn1 N2 C16 C21 96.8(6) . .
C2 N2 C16 C17 99.8(6) . .
Zn1 N2 C16 C17 -82.9(6) . .
C21 C16 C17 C18 1.2(9) . .
N2 C16 C17 C18 -179.1(5) . .
C21 C16 C17 C22 179.3(5) . .
N2 C16 C17 C22 -1.0(8) . .
C16 C17 C18 C19 -0.5(10) . .
C22 C17 C18 C19 -178.6(6) . .
C17 C18 C19 C20 -0.8(11) . .
C18 C19 C20 C21 1.4(11) . .
C17 C16 C21 C20 -0.5(8) . .
N2 C16 C21 C20 179.7(5) . .
C17 C16 C21 C25 177.4(5) . .
N2 C16 C21 C25 -2.3(8) . .
C19 C20 C21 C16 -0.8(9) . .
C19 C20 C21 C25 -178.8(6) . .
C18 C17 C22 C24 -41.4(9) . .
C16 C17 C22 C24 140.5(7) . .
C18 C17 C22 C23 83.7(8) . .
C16 C17 C22 C23 -94.4(8) . .
C16 C21 C25 C26 129.4(6) . .
C20 C21 C25 C26 -52.6(7) . .
C16 C21 C25 C27 -106.8(6) . .
C20 C21 C25 C27 71.2(7) . .
C31 O1 C28 C29 -17.0(12) . .
Li1 O1 C28 C29 161.7(8) . .
O1 C28 C29 C30 36.0(12) . .
C28 C29 C30 C31 -43.6(14) . .
C28 O1 C31 C30 -11.0(14) . .
Li1 O1 C31 C30 170.3(9) . .
C29 C30 C31 O1 34.4(15) . .
C35 O2 C32 C33 18.7(9) . .
Li1 O2 C32 C33 -138.4(7) . .
O2 C32 C33 C34 -32.3(9) . .
C32 C33 C34 C35 32.8(9) . .
C32 O2 C35 C34 2.1(9) . .
Li1 O2 C35 C34 160.7(6) . .
C33 C34 C35 O2 -22.0(9) . .
C39 O3 C36 C37 14.2(7) . .
Li1 O3 C36 C37 -165.3(6) . .
O3 C36 C37 C38 -30.7(7) . .
C36 C37 C38 C39 35.1(7) . .
C36 O3 C39 C38 8.5(8) . .
Li1 O3 C39 C38 -172.0(6) . .
C37 C38 C39 O3 -27.3(8) . .
C40 C40 C41 C42 -169.5(17) 2_656 .
