#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:01:52 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229755 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/56/7045642.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_7045642
loop_
_publ_author_name
'Nguyen, Minh Tho'
'Gabidullin, Bulat'
'Nikonov, Georgii I.'
_publ_section_title
;
 Neutral and anionic zinc compounds supported by a bis(imino)phenyl NCN
 ligand.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4607
_journal_page_last               4612
_journal_paper_doi               10.1039/c8dt00149a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C48 H69 Cl2 Li N2 O4 Zn'
_chemical_formula_weight         881.26
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-27 deposited with the CCDC.
2018-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.774(3)
_cell_length_b                   21.338(3)
_cell_length_c                   10.5392(13)
_cell_measurement_reflns_used    9585
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.56
_cell_measurement_theta_min      2.67
_cell_volume                     4896.7(11)
_computing_cell_refinement       'APEX II (Bruker, 2009)'
_computing_data_collection       'APEX II (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            81417
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.383
_diffrn_reflns_theta_min         1.871
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.753
_exptl_crystal_size_mid          0.737
_exptl_crystal_size_min          0.504
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6269
_refine_ls_number_restraints     418
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0782P)²+2.9971P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1718
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4001
_reflns_number_total             6269
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00149a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7045641--7045644.cif.'
_cod_database_code               7045642
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.639
_shelx_estimated_absorpt_t_max   0.735
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.58724(2) 0.7500 0.16390(4) 0.06074(18) Uani 1 2 d S T P . .
Cl1 Cl 0.68883(5) 0.7500 0.21113(12) 0.0717(3) Uani 1 2 d S T P . .
C1 C 0.55437(11) 0.86527(12) -0.0106(2) 0.0490(6) Uani 1 1 d . . . . .
H1A H 0.5440 0.9032 -0.0525 0.059 Uiso 1 1 calc R U . . .
N1 N 0.57755(8) 0.86779(9) 0.0990(2) 0.0441(4) Uani 1 1 d . . . . .
Cl2 Cl 0.52835(6) 0.7500 0.33909(10) 0.0745(3) Uani 1 2 d S T P . .
C2 C 0.54297(11) 0.80578(12) -0.0752(2) 0.0493(6) Uani 1 1 d . . . . .
C3 C 0.55552(15) 0.7500 -0.0112(3) 0.0452(7) Uani 1 2 d S T P . .
C4 C 0.51867(15) 0.80560(15) -0.1975(3) 0.0674(8) Uani 1 1 d . . . . .
H4A H 0.5098 0.8442 -0.2386 0.081 Uiso 1 1 calc R U . . .
C5 C 0.5075(2) 0.7500 -0.2592(4) 0.0744(12) Uani 1 2 d S T P . .
H5A H 0.4922 0.7500 -0.3437 0.089 Uiso 1 2 calc R U P . .
C6 C 0.58570(11) 0.92725(11) 0.1578(2) 0.0468(5) Uani 1 1 d . . . . .
C7 C 0.53629(12) 0.95403(12) 0.2237(3) 0.0553(6) Uani 1 1 d . . . . .
C8 C 0.54576(15) 1.01208(14) 0.2797(3) 0.0722(8) Uani 1 1 d . . . . .
H8A H 0.5128 1.0315 0.3237 0.087 Uiso 1 1 calc R U . . .
C9 C 0.60125(17) 1.04231(15) 0.2735(4) 0.0827(10) Uani 1 1 d . . . . .
H9A H 0.6062 1.0824 0.3113 0.099 Uiso 1 1 calc R U . . .
C10 C 0.64945(15) 1.01440(15) 0.2124(4) 0.0724(8) Uani 1 1 d . . . . .
H10A H 0.6880 1.0352 0.2100 0.087 Uiso 1 1 calc R U . . .
C11 C 0.64351(12) 0.95608(13) 0.1536(3) 0.0557(6) Uani 1 1 d . . . . .
C12 C 0.69751(12) 0.92510(15) 0.0892(3) 0.0633(7) Uani 1 1 d . . . . .
H12A H 0.6860 0.8805 0.0720 0.076 Uiso 1 1 calc R U . . .
C13 C 0.75510(16) 0.9245(2) 0.1713(4) 0.1006(13) Uani 1 1 d . . . . .
H13A H 0.7459 0.9044 0.2527 0.151 Uiso 1 1 calc R U . . .
H13B H 0.7876 0.9011 0.1278 0.151 Uiso 1 1 calc R U . . .
H13C H 0.7688 0.9676 0.1862 0.151 Uiso 1 1 calc R U . . .
C14 C 0.71060(19) 0.9558(2) -0.0364(4) 0.1081(14) Uani 1 1 d . . . . .
H14A H 0.7457 0.9351 -0.0768 0.162 Uiso 1 1 calc R U . . .
H14B H 0.6745 0.9521 -0.0914 0.162 Uiso 1 1 calc R U . . .
H14C H 0.7201 1.0002 -0.0229 0.162 Uiso 1 1 calc R U . . .
C15 C 0.47502(12) 0.92148(13) 0.2345(3) 0.0612(7) Uani 1 1 d . . . . .
H15A H 0.4805 0.8775 0.2040 0.073 Uiso 1 1 calc R U . . .
C16 C 0.45177(17) 0.91835(19) 0.3718(4) 0.0907(11) Uani 1 1 d . . . . .
H16A H 0.4120 0.8969 0.3739 0.136 Uiso 1 1 calc R U . . .
H16B H 0.4814 0.8952 0.4239 0.136 Uiso 1 1 calc R U . . .
H16C H 0.4471 0.9609 0.4052 0.136 Uiso 1 1 calc R U . . .
C17 C 0.42764(15) 0.95257(18) 0.1493(4) 0.0878(11) Uani 1 1 d . . . . .
H17A H 0.3882 0.9308 0.1578 0.132 Uiso 1 1 calc R U . . .
H17B H 0.4227 0.9965 0.1744 0.132 Uiso 1 1 calc R U . . .
H17C H 0.4414 0.9505 0.0609 0.132 Uiso 1 1 calc R U . . .
O1 O 0.7849(3) 0.7500 0.8091(6) 0.1525(19) Uani 1 2 d DS TU P . .
C20 C 0.7877(10) 0.7012(10) 0.899(2) 0.118(6) Uani 0.25 1 d D U P A -1
H20A H 0.7742 0.6603 0.8645 0.142 Uiso 0.25 1 calc R U P A -1
H20B H 0.7650 0.7110 0.9781 0.142 Uiso 0.25 1 calc R U P A -1
C21 C 0.8577(10) 0.7057(11) 0.915(3) 0.122(6) Uani 0.25 1 d D U P A -1
H21A H 0.8733 0.6773 0.9820 0.146 Uiso 0.25 1 calc R U P A -1
H21B H 0.8799 0.6980 0.8347 0.146 Uiso 0.25 1 calc R U P A -1
C22 C 0.8602(14) 0.7741(11) 0.955(3) 0.127(9) Uani 0.25 1 d D U P A -1
H22A H 0.9017 0.7920 0.9420 0.152 Uiso 0.25 1 calc R U P A -1
H22B H 0.8484 0.7793 1.0452 0.152 Uiso 0.25 1 calc R U P A -1
C23 C 0.8126(12) 0.8049(9) 0.866(2) 0.119(6) Uani 0.25 1 d D U P A -1
H23A H 0.7822 0.8300 0.9136 0.142 Uiso 0.25 1 calc R U P A -1
H23B H 0.8327 0.8317 0.8013 0.142 Uiso 0.25 1 calc R U P A -1
C20' C 0.7587(7) 0.7712(9) 0.9175(13) 0.106(6) Uani 0.25 1 d D U P A -2
H20C H 0.7314 0.7393 0.9558 0.127 Uiso 0.25 1 calc R U P A -2
H20D H 0.7351 0.8102 0.9028 0.127 Uiso 0.25 1 calc R U P A -2
C21' C 0.8144(8) 0.7827(11) 0.9978(19) 0.123(6) Uani 0.25 1 d D U P A -2
H21C H 0.8034 0.7893 1.0880 0.148 Uiso 0.25 1 calc R U P A -2
H21D H 0.8385 0.8190 0.9668 0.148 Uiso 0.25 1 calc R U P A -2
C22' C 0.8477(14) 0.7219(15) 0.978(2) 0.128(8) Uani 0.25 1 d D U P A -2
H22C H 0.8265 0.6865 1.0198 0.153 Uiso 0.25 1 calc R U P A -2
H22D H 0.8908 0.7241 1.0079 0.153 Uiso 0.25 1 calc R U P A -2
C23' C 0.8437(10) 0.7179(13) 0.8323(17) 0.137(7) Uani 0.25 1 d D U P A -2
H23C H 0.8783 0.7399 0.7910 0.165 Uiso 0.25 1 calc R U P A -2
H23D H 0.8425 0.6738 0.8028 0.165 Uiso 0.25 1 calc R U P A -2
O2 O 0.8274(5) 0.7582(8) 0.5320(8) 0.080(3) Uani 0.25 1 d D U P A -1
C24 C 0.8322(12) 0.8055(8) 0.4341(18) 0.088(6) Uani 0.25 1 d D U P A -1
H24A H 0.8465 0.8458 0.4704 0.105 Uiso 0.25 1 calc R U P A -1
H24B H 0.7920 0.8123 0.3926 0.105 Uiso 0.25 1 calc R U P A -1
C25 C 0.8784(17) 0.7804(12) 0.341(3) 0.096(7) Uani 0.25 1 d D U P A -1
H25A H 0.8699 0.7956 0.2537 0.115 Uiso 0.25 1 calc R U P A -1
H25B H 0.9208 0.7923 0.3647 0.115 Uiso 0.25 1 calc R U P A -1
C26 C 0.8691(14) 0.7111(12) 0.350(2) 0.087(5) Uani 0.25 1 d D U P A -1
H26A H 0.9051 0.6877 0.3177 0.105 Uiso 0.25 1 calc R U P A -1
H26B H 0.8317 0.6975 0.3044 0.105 Uiso 0.25 1 calc R U P A -1
C27 C 0.8621(9) 0.7038(8) 0.4923(18) 0.084(4) Uani 0.25 1 d D U P A -1
H27A H 0.8398 0.6647 0.5130 0.100 Uiso 0.25 1 calc R U P A -1
H27B H 0.9028 0.7028 0.5343 0.100 Uiso 0.25 1 calc R U P A -1
O2' O 0.7962(3) 0.7577(11) 0.4498(12) 0.094(4) Uani 0.25 1 d D U P B -2
C24' C 0.8401(9) 0.7809(12) 0.350(2) 0.138(7) Uani 0.25 1 d D U P B -2
H24C H 0.8393 0.7541 0.2733 0.165 Uiso 0.25 1 calc R U P B -2
H24D H 0.8316 0.8249 0.3260 0.165 Uiso 0.25 1 calc R U P B -2
C25' C 0.8979(7) 0.7750(11) 0.419(3) 0.140(8) Uani 0.25 1 d D U P B -2
H25C H 0.9064 0.8131 0.4694 0.168 Uiso 0.25 1 calc R U P B -2
H25D H 0.9325 0.7678 0.3595 0.168 Uiso 0.25 1 calc R U P B -2
C26' C 0.8880(8) 0.7189(11) 0.503(3) 0.148(9) Uani 0.25 1 d D U P B -2
H26C H 0.9173 0.6851 0.4817 0.178 Uiso 0.25 1 calc R U P B -2
H26D H 0.8939 0.7305 0.5934 0.178 Uiso 0.25 1 calc R U P B -2
C27' C 0.8243(9) 0.6978(10) 0.481(3) 0.130(8) Uani 0.25 1 d D U P B -2
H27C H 0.8216 0.6676 0.4103 0.156 Uiso 0.25 1 calc R U P B -2
H27D H 0.8060 0.6791 0.5586 0.156 Uiso 0.25 1 calc R U P B -2
O3 O 0.7042(4) 0.8208(3) 0.5939(9) 0.105(2) Uani 0.5 1 d D U P A 1
C28 C 0.6560(8) 0.8374(8) 0.6594(15) 0.234(9) Uani 0.5 1 d D U P A 1
H28A H 0.6690 0.8510 0.7451 0.281 Uiso 0.5 1 calc R U P A 1
H28B H 0.6283 0.8010 0.6691 0.281 Uiso 0.5 1 calc R U P A 1
C29 C 0.6227(8) 0.8887(9) 0.5974(18) 0.204(9) Uani 0.5 1 d D U P A 1
H29A H 0.5790 0.8775 0.5847 0.245 Uiso 0.5 1 calc R U P A 1
H29B H 0.6249 0.9274 0.6489 0.245 Uiso 0.5 1 calc R U P A 1
C30 C 0.6523(8) 0.8970(10) 0.4805(18) 0.190(8) Uani 0.5 1 d D U P A 1
H30A H 0.6581 0.9421 0.4623 0.228 Uiso 0.5 1 calc R U P A 1
H30B H 0.6278 0.8781 0.4110 0.228 Uiso 0.5 1 calc R U P A 1
C31 C 0.7114(7) 0.8655(8) 0.4922(15) 0.169(6) Uani 0.5 1 d D U P A 1
O3' O 0.6761(3) 0.8231(3) 0.5047(6) 0.109(2) Uani 0.5 1 d D U P B 2
C28' C 0.7001(9) 0.8447(9) 0.6219(14) 0.173(7) Uani 0.5 1 d D U P B 2
H28C H 0.7437 0.8571 0.6135 0.208 Uiso 0.5 1 calc R U P B 2
H28D H 0.6964 0.8123 0.6888 0.208 Uiso 0.5 1 calc R U P B 2
C29' C 0.6611(7) 0.8991(8) 0.6496(12) 0.164(5) Uani 0.5 1 d D U P B 2
H29C H 0.6369 0.8914 0.7276 0.197 Uiso 0.5 1 calc R U P B 2
H29D H 0.6869 0.9367 0.6635 0.197 Uiso 0.5 1 calc R U P B 2
C30' C 0.6206(9) 0.9092(9) 0.5440(16) 0.181(7) Uani 0.5 1 d D U P B 2
H30C H 0.5771 0.9063 0.5709 0.217 Uiso 0.5 1 calc R U P B 2
H30D H 0.6277 0.9510 0.5055 0.217 Uiso 0.5 1 calc R U P B 2
C31' C 0.6345(7) 0.8635(6) 0.4619(12) 0.142(6) Uani 0.5 1 d D U P B 2
H31A H 0.5965 0.8403 0.4408 0.170 Uiso 0.5 1 calc R U P B 2
H31B H 0.6501 0.8827 0.3827 0.170 Uiso 0.5 1 calc R U P B 2
Li1 Li 0.7544(7) 0.7500 0.6330(16) 0.073(4) Uiso 0.5 2 d S . P A 1
Li2 Li 0.7093(7) 0.7500 0.4247(14) 0.067(3) Uiso 0.5 2 d S . P 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'
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'
Li Li -0.0003 0.0001 '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
C3 Zn1 Cl2 124.70(10) . .
C3 Zn1 Cl1 123.21(10) . .
Cl2 Zn1 Cl1 112.10(5) . .
Zn1 Cl1 Li2 113.9(4) . .
N1 C1 C2 122.1(2) . .
N1 C1 H1A 119.0 . .
C2 C1 H1A 119.0 . .
C1 N1 C6 119.1(2) . .
C4 C2 C3 121.3(3) . .
C4 C2 C1 119.8(2) . .
C3 C2 C1 118.9(2) . .
C2 C3 C2 117.1(3) . 7_575
C2 C3 Zn1 121.43(16) . .
C2 C3 Zn1 121.43(16) 7_575 .
C5 C4 C2 120.5(3) . .
C5 C4 H4A 119.8 . .
C2 C4 H4A 119.8 . .
C4 C5 C4 119.3(4) 7_575 .
C4 C5 H5A 120.3 7_575 .
C4 C5 H5A 120.3 . .
C11 C6 C7 121.7(2) . .
C11 C6 N1 119.3(2) . .
C7 C6 N1 118.9(2) . .
C8 C7 C6 117.4(3) . .
C8 C7 C15 120.7(3) . .
C6 C7 C15 121.9(2) . .
C9 C8 C7 122.0(3) . .
C9 C8 H8A 119.0 . .
C7 C8 H8A 119.0 . .
C10 C9 C8 119.6(3) . .
C10 C9 H9A 120.2 . .
C8 C9 H9A 120.2 . .
C9 C10 C11 121.7(3) . .
C9 C10 H10A 119.1 . .
C11 C10 H10A 119.1 . .
C10 C11 C6 117.4(3) . .
C10 C11 C12 121.2(3) . .
C6 C11 C12 121.4(2) . .
C14 C12 C11 110.6(3) . .
C14 C12 C13 110.3(3) . .
C11 C12 C13 112.9(3) . .
C14 C12 H12A 107.6 . .
C11 C12 H12A 107.6 . .
C13 C12 H12A 107.6 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C7 C15 C17 110.8(2) . .
C7 C15 C16 112.6(3) . .
C17 C15 C16 110.6(3) . .
C7 C15 H15A 107.6 . .
C17 C15 H15A 107.6 . .
C16 C15 H15A 107.6 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C20 O1 C23 107.6(14) . .
C20' O1 C23' 112.5(10) . .
C20 O1 Li1 130.4(11) . .
C23 O1 Li1 122.0(10) . .
O1 C20 C21 94.0(15) . .
O1 C20 H20A 112.9 . .
C21 C20 H20A 112.9 . .
O1 C20 H20B 112.9 . .
C21 C20 H20B 112.9 . .
H20A C20 H20B 110.3 . .
C22 C21 C20 97.2(17) . .
C22 C21 H21A 112.3 . .
C20 C21 H21A 112.3 . .
C22 C21 H21B 112.3 . .
C20 C21 H21B 112.3 . .
H21A C21 H21B 109.9 . .
C21 C22 C23 102.4(16) . .
C21 C22 H22A 111.3 . .
C23 C22 H22A 111.3 . .
C21 C22 H22B 111.3 . .
C23 C22 H22B 111.3 . .
H22A C22 H22B 109.2 . .
O1 C23 C22 100.8(13) . .
O1 C23 H23A 111.6 . .
C22 C23 H23A 111.6 . .
O1 C23 H23B 111.6 . .
C22 C23 H23B 111.6 . .
H23A C23 H23B 109.4 . .
O1 C20' C21' 100.9(12) . .
O1 C20' H20C 111.6 . .
C21' C20' H20C 111.6 . .
O1 C20' H20D 111.6 . .
C21' C20' H20D 111.6 . .
H20C C20' H20D 109.4 . .
C20' C21' C22' 99.8(15) . .
C20' C21' H21C 111.8 . .
C22' C21' H21C 111.8 . .
C20' C21' H21D 111.8 . .
C22' C21' H21D 111.8 . .
H21C C21' H21D 109.5 . .
C21' C22' C23' 99.2(15) . .
C21' C22' H22C 111.9 . .
C23' C22' H22C 111.9 . .
C21' C22' H22D 111.9 . .
C23' C22' H22D 111.9 . .
H22C C22' H22D 109.6 . .
O1 C23' C22' 100.9(13) . .
O1 C23' H23C 111.6 . .
C22' C23' H23C 111.6 . .
O1 C23' H23D 111.6 . .
C22' C23' H23D 111.6 . .
H23C C23' H23D 109.4 . .
C27 O2 C24 108.4(9) . .
C27 O2 Li1 121.3(12) . .
C24 O2 Li1 121.2(13) . .
O2 C24 C25 105.4(13) . .
O2 C24 H24A 110.7 . .
C25 C24 H24A 110.7 . .
O2 C24 H24B 110.7 . .
C25 C24 H24B 110.7 . .
H24A C24 H24B 108.8 . .
C26 C25 C24 102.6(18) . .
C26 C25 H25A 111.3 . .
C24 C25 H25A 111.3 . .
C26 C25 H25B 111.3 . .
C24 C25 H25B 111.3 . .
H25A C25 H25B 109.2 . .
C25 C26 C27 100.5(18) . .
C25 C26 H26A 111.7 . .
C27 C26 H26A 111.7 . .
C25 C26 H26B 111.7 . .
C27 C26 H26B 111.7 . .
H26A C26 H26B 109.4 . .
O2 C27 C26 104.8(12) . .
O2 C27 H27A 110.8 . .
C26 C27 H27A 110.8 . .
O2 C27 H27B 110.8 . .
C26 C27 H27B 110.8 . .
H27A C27 H27B 108.9 . .
C27' O2' C24' 100.4(15) . .
C27' O2' Li2 111.8(14) . .
C24' O2' Li2 124.0(11) . .
C25' C24' O2' 100.0(14) . .
C25' C24' H24C 111.8 . .
O2' C24' H24C 111.8 . .
C25' C24' H24D 111.8 . .
O2' C24' H24D 111.8 . .
H24C C24' H24D 109.5 . .
C24' C25' C26' 103.8(14) . .
C24' C25' H25C 111.0 . .
C26' C25' H25C 111.0 . .
C24' C25' H25D 111.0 . .
C26' C25' H25D 111.0 . .
H25C C25' H25D 109.0 . .
C27' C26' C25' 106.5(15) . .
C27' C26' H26C 110.4 . .
C25' C26' H26C 110.4 . .
C27' C26' H26D 110.4 . .
C25' C26' H26D 110.4 . .
H26C C26' H26D 108.6 . .
O2' C27' C26' 99.4(14) . .
O2' C27' H27C 111.9 . .
C26' C27' H27C 111.9 . .
O2' C27' H27D 111.9 . .
C26' C27' H27D 111.9 . .
H27C C27' H27D 109.6 . .
C28 O3 C31 107.4(8) . .
C28 O3 Li1 124.2(8) . .
C31 O3 Li1 128.4(8) . .
O3 C28 C29 111.4(9) . .
O3 C28 H28A 109.3 . .
C29 C28 H28A 109.3 . .
O3 C28 H28B 109.3 . .
C29 C28 H28B 109.3 . .
H28A C28 H28B 108.0 . .
C30 C29 C28 105.0(10) . .
C30 C29 H29A 110.8 . .
C28 C29 H29A 110.8 . .
C30 C29 H29B 110.8 . .
C28 C29 H29B 110.8 . .
H29A C29 H29B 108.8 . .
C29 C30 C31 105.9(11) . .
C29 C30 H30A 110.6 . .
C31 C30 H30A 110.6 . .
C29 C30 H30B 110.6 . .
C31 C30 H30B 110.6 . .
H30A C30 H30B 108.7 . .
O3 C31 C30 105.7(10) . .
C31' O3' C28' 109.7(9) . .
C31' O3' Li2 129.5(7) . .
C28' O3' Li2 120.6(9) . .
O3' C28' C29' 102.5(9) . .
O3' C28' H28C 111.3 . .
C29' C28' H28C 111.3 . .
O3' C28' H28D 111.3 . .
C29' C28' H28D 111.3 . .
H28C C28' H28D 109.2 . .
C30' C29' C28' 108.6(9) . .
C30' C29' H29C 110.0 . .
C28' C29' H29C 110.0 . .
C30' C29' H29D 110.0 . .
C28' C29' H29D 110.0 . .
H29C C29' H29D 108.3 . .
C31' C30' C29' 104.6(10) . .
C31' C30' H30C 110.8 . .
C29' C30' H30C 110.8 . .
C31' C30' H30D 110.8 . .
C29' C30' H30D 110.8 . .
H30C C30' H30D 108.9 . .
O3' C31' C30' 114.1(9) . .
O3' C31' H31A 108.7 . .
C30' C31' H31A 108.7 . .
O3' C31' H31B 108.7 . .
C30' C31' H31B 108.7 . .
H31A C31' H31B 107.6 . .
O3 Li1 O3 104.6(10) 7_575 .
O3 Li1 O2 115.2(8) 7_575 .
O3 Li1 O2 106.4(7) . .
O3 Li1 O1 113.3(6) 7_575 .
O3 Li1 O1 113.3(6) . .
O2 Li1 O1 104.1(8) . .
O3' Li2 O3' 109.1(9) . 7_575
O3' Li2 O2' 104.0(8) . .
O3' Li2 O2' 112.5(9) 7_575 .
O3' Li2 Cl1 111.0(5) . .
O3' Li2 Cl1 111.0(5) 7_575 .
O2' Li2 Cl1 109.1(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 C3 1.971(3) .
Zn1 Cl2 2.2480(12) .
Zn1 Cl1 2.2674(11) .
Cl1 Li2 2.294(15) .
C1 N1 1.262(3) .
C1 C2 1.461(4) .
C1 H1A 0.9500 .
N1 C6 1.423(3) .
C2 C4 1.394(4) .
C2 C3 1.395(3) .
C3 C2 1.395(3) 7_575
C4 C5 1.375(4) .
C4 H4A 0.9500 .
C5 C4 1.375(4) 7_575
C5 H5A 0.9500 .
C6 C11 1.402(4) .
C6 C7 1.402(3) .
C7 C8 1.388(4) .
C7 C15 1.508(4) .
C8 C9 1.371(4) .
C8 H8A 0.9500 .
C9 C10 1.368(5) .
C9 H9A 0.9500 .
C10 C11 1.396(4) .
C10 H10A 0.9500 .
C11 C12 1.510(4) .
C12 C14 1.505(5) .
C12 C13 1.523(4) .
C12 H12A 1.0000 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C17 1.520(4) .
C15 C16 1.534(5) .
C15 H15A 1.0000 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
O1 C20' 1.355(13) .
O1 C20 1.410(16) .
O1 C23 1.446(16) .
O1 C23' 1.472(15) .
O1 Li1 1.971(17) .
C20 C21 1.537(18) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.520(18) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.545(18) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C20' C21' 1.500(17) .
C20' H20C 0.9900 .
C20' H20D 0.9900 .
C21' C22' 1.502(18) .
C21' H21C 0.9900 .
C21' H21D 0.9900 .
C22' C23' 1.540(18) .
C22' H22C 0.9900 .
C22' H22D 0.9900 .
C23' H23C 0.9900 .
C23' H23D 0.9900 .
O2 C27 1.447(16) .
O2 C24 1.447(15) .
O2 Li1 1.921(19) .
C24 C25 1.507(17) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.495(16) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.514(18) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
O2' C27' 1.456(18) .
O2' C24' 1.504(17) .
O2' Li2 1.917(17) .
C24' C25' 1.457(17) .
C24' H24C 0.9900 .
C24' H24D 0.9900 .
C25' C26' 1.509(17) .
C25' H25C 0.9900 .
C25' H25D 0.9900 .
C26' C27' 1.475(17) .
C26' H26C 0.9900 .
C26' H26D 0.9900 .
C27' H27C 0.9900 .
C27' H27D 0.9900 .
O3 C28 1.306(11) .
O3 C31 1.444(12) .
O3 Li1 1.909(12) .
C28 C29 1.466(12) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.402(16) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.458(14) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
O3' C31' 1.328(10) .
O3' C28' 1.418(12) .
O3' Li2 1.916(10) .
C28' C29' 1.468(15) .
C28' H28C 0.9900 .
C28' H28D 0.9900 .
C29' C30' 1.437(14) .
C29' H29C 0.9900 .
C29' H29D 0.9900 .
C30' C31' 1.339(13) .
C30' H30C 0.9900 .
C30' H30D 0.9900 .
C31' H31A 0.9900 .
C31' H31B 0.9900 .
Li1 O3 1.909(12) 7_575
Li2 O3' 1.916(10) 7_575
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C20' H20C Cl1 0.99 2.86 3.478(15) 121.6 1_556
C21' H21C Cl1 0.99 2.93 3.61(2) 126.0 1_556
C25' H25D Cl2 0.99 2.98 3.97(3) 174.4 6_656
C31' H31A Cl2 0.99 2.66 3.589(15) 157.0 .
C20' H20C Cl1 0.99 2.86 3.478(15) 121.6 1_556
C21' H21C Cl1 0.99 2.93 3.61(2) 126.0 1_556
C25' H25D Cl2 0.99 2.98 3.97(3) 174.4 6_656
C31' H31A Cl2 0.99 2.66 3.589(15) 157.0 .
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_4
C2 C1 N1 C6 -178.1(2) .
N1 C1 C2 C4 -178.4(3) .
N1 C1 C2 C3 3.0(4) .
C4 C2 C3 C2 0.3(5) 7_575
C1 C2 C3 C2 178.86(18) 7_575
C4 C2 C3 Zn1 -177.9(2) .
C1 C2 C3 Zn1 0.7(4) .
C3 C2 C4 C5 -1.2(5) .
C1 C2 C4 C5 -179.8(3) .
C2 C4 C5 C4 2.1(7) 7_575
C1 N1 C6 C11 -98.4(3) .
C1 N1 C6 C7 84.7(3) .
C11 C6 C7 C8 3.2(4) .
N1 C6 C7 C8 -179.9(3) .
C11 C6 C7 C15 -176.5(3) .
N1 C6 C7 C15 0.3(4) .
C6 C7 C8 C9 -1.0(5) .
C15 C7 C8 C9 178.8(3) .
C7 C8 C9 C10 -1.2(6) .
C8 C9 C10 C11 1.3(6) .
C9 C10 C11 C6 0.9(5) .
C9 C10 C11 C12 -178.5(3) .
C7 C6 C11 C10 -3.2(4) .
N1 C6 C11 C10 180.0(3) .
C7 C6 C11 C12 176.2(3) .
N1 C6 C11 C12 -0.6(4) .
C10 C11 C12 C14 -75.7(4) .
C6 C11 C12 C14 104.9(4) .
C10 C11 C12 C13 48.5(4) .
C6 C11 C12 C13 -130.9(3) .
C8 C7 C15 C17 74.3(4) .
C6 C7 C15 C17 -106.0(3) .
C8 C7 C15 C16 -50.2(4) .
C6 C7 C15 C16 129.6(3) .
C23 O1 C20 C21 -56(2) .
Li1 O1 C20 C21 121.1(15) .
O1 C20 C21 C22 58(3) .
C20 C21 C22 C23 -41(3) .
C20 O1 C23 C22 30(3) .
Li1 O1 C23 C22 -147.1(18) .
C21 C22 C23 O1 9(3) .
C23' O1 C20' C21' 29(2) .
O1 C20' C21' C22' -48.4(18) .
C20' C21' C22' C23' 48(2) .
C20' O1 C23' C22' 1(3) .
C21' C22' C23' O1 -31(3) .
C27 O2 C24 C25 -7(3) .
Li1 O2 C24 C25 -155(2) .
O2 C24 C25 C26 31(4) .
C24 C25 C26 C27 -42(4) .
C24 O2 C27 C26 -19(3) .
Li1 O2 C27 C26 127.9(16) .
C25 C26 C27 O2 38(3) .
C27' O2' C24' C25' -53(3) .
Li2 O2' C24' C25' -178.3(17) .
O2' C24' C25' C26' 33(3) .
C24' C25' C26' C27' -2(3) .
C24' O2' C27' C26' 50(2) .
Li2 O2' C27' C26' -176.2(17) .
C25' C26' C27' O2' -30(3) .
C31 O3 C28 C29 8(3) .
Li1 O3 C28 C29 -172.9(17) .
O3 C28 C29 C30 6(3) .
C28 C29 C30 C31 -17(3) .
C28 O3 C31 C30 -18(2) .
Li1 O3 C31 C30 162.5(14) .
C29 C30 C31 O3 22(3) .
C31' O3' C28' C29' 7(2) .
Li2 O3' C28' C29' -178.4(11) .
O3' C28' C29' C30' -5(2) .
C28' C29' C30' C31' 1(3) .
C28' O3' C31' C30' -7(3) .
Li2 O3' C31' C30' 178.8(16) .
C29' C30' C31' O3' 4(3) .
