#------------------------------------------------------------------------------
#$Date: 2017-08-30 08:51:00 +0300 (Wed, 30 Aug 2017) $
#$Revision: 200004 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/90/7229014.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_7229014
loop_
_publ_author_name
'Hollingsworth, Thilini S.'
'Hollingsworth, Ryan L.'
'Rosen, Tomer'
'Groysman, Stanislav'
_publ_section_title
;
 Zinc bimetallics supported by a xanthene-bridged dinucleating ligand:
 synthesis, characterization, and lactide polymerization studies
;
_journal_issue                   66
_journal_name_full               'RSC Adv.'
_journal_page_first              41819
_journal_paper_doi               10.1039/C7RA09207E
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C72 H117 Cl4 Li2 N2 O7 Zn2'
_chemical_formula_weight         1409.10
_chemical_name_systematic
; 
 ? 
;
_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
_audit_update_record
;
2017-06-14 deposited with the CCDC.
2017-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 113.206(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4922(6)
_cell_length_b                   27.6893(11)
_cell_length_c                   18.6758(8)
_cell_measurement_reflns_used    13907
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.13
_cell_measurement_theta_min      1.40
_cell_volume                     7838.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Apex2'
_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  0.1330
_diffrn_reflns_av_sigmaI/netI    0.1240
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            204523
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.9613
_exptl_absorpt_correction_T_min  0.8570
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             3012
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.793
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         13907
_refine_ls_number_restraints     818
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0978P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1766
_reflns_number_gt                7394
_reflns_number_total             13907
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra09207e2.cif
_cod_data_source_block           sg717_0m_new
_cod_original_cell_volume        7838.4(5)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7229014
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.32511(4) 0.258037(18) 0.27183(3) 0.02226(17) Uani 1 1 d U . .
Zn2 Zn 0.76069(4) 0.250274(17) 0.49149(3) 0.02111(16) Uani 1 1 d U . .
Cl1 Cl 0.17790(8) 0.24285(4) 0.22070(7) 0.0330(3) Uani 1 1 d U . .
Cl3 Cl 0.71542(8) 0.22094(4) 0.58303(7) 0.0275(3) Uani 1 1 d U . .
Cl4 Cl 0.90730(8) 0.23420(5) 0.54716(8) 0.0346(3) Uani 1 1 d U . .
Cl2 Cl 0.36117(8) 0.23617(5) 0.17143(7) 0.0340(3) Uani 1 1 d U . .
O1 O 0.7310(2) 0.31316(10) 0.44852(18) 0.0240(8) Uani 1 1 d U . .
O2 O 0.3543(2) 0.32015(10) 0.31845(18) 0.0287(8) Uani 1 1 d U . .
O3 O 0.5475(2) 0.16329(10) 0.37827(17) 0.0192(7) Uani 1 1 d U . .
O7 O 0.1654(2) 0.26659(13) 0.0226(2) 0.0410(9) Uani 1 1 d U . .
C1 C 0.4078(3) 0.32902(15) 0.3892(3) 0.0196(10) Uani 1 1 d U . .
C2 C 0.4104(3) 0.37615(15) 0.4214(3) 0.0231(11) Uani 1 1 d U . .
C3 C 0.4676(3) 0.38482(15) 0.4964(3) 0.0241(11) Uani 1 1 d U . .
H3 H 0.4671 0.4161 0.5171 0.029 Uiso 1 1 calc R . .
C4 C 0.5273(3) 0.35071(15) 0.5455(3) 0.0199(11) Uani 1 1 d U . .
C5 C 0.5261(3) 0.30581(15) 0.5148(3) 0.0196(11) Uani 1 1 d U . .
H5 H 0.5664 0.2821 0.5455 0.024 Uiso 1 1 calc R . .
C6 C 0.4664(3) 0.29363(15) 0.4388(3) 0.0190(10) Uani 1 1 d U . .
C7 C 0.4630(3) 0.24271(15) 0.4223(3) 0.0203(11) Uani 1 1 d U . .
H7 H 0.5089 0.2234 0.4578 0.024 Uiso 1 1 calc R . .
N2 N 0.4032(2) 0.22030(12) 0.3637(2) 0.0193(9) Uani 1 1 d U . .
C8 C 0.3999(3) 0.16861(15) 0.3632(2) 0.0188(10) Uani 1 1 d U . .
C9 C 0.3202(3) 0.14741(15) 0.3516(3) 0.0222(11) Uani 1 1 d U . .
H9 H 0.2711 0.1675 0.3448 0.027 Uiso 1 1 calc R . .
C10 C 0.3091(3) 0.09764(16) 0.3493(3) 0.0225(11) Uani 1 1 d U B .
C11 C 0.3829(3) 0.06982(15) 0.3578(3) 0.0237(11) Uani 1 1 d U . .
H11 H 0.3776 0.0357 0.3576 0.028 Uiso 1 1 calc R . .
C12 C 0.4636(3) 0.08942(14) 0.3666(2) 0.0182(10) Uani 1 1 d U . .
C13 C 0.4718(3) 0.13925(15) 0.3701(2) 0.0184(10) Uani 1 1 d U . .
C14 C 0.6203(3) 0.13624(15) 0.3839(3) 0.0182(10) Uani 1 1 d U . .
C15 C 0.6216(3) 0.08645(15) 0.3818(3) 0.0201(10) Uani 1 1 d U . .
C16 C 0.6992(3) 0.06377(16) 0.3882(3) 0.0238(11) Uani 1 1 d U . .
H16 H 0.7001 0.0295 0.3853 0.029 Uiso 1 1 calc R . .
C17 C 0.7755(3) 0.08918(16) 0.3987(3) 0.0284(12) Uani 1 1 d U A .
C18 C 0.7715(3) 0.13936(16) 0.4008(3) 0.0268(12) Uani 1 1 d U . .
H18 H 0.8230 0.1577 0.4087 0.032 Uiso 1 1 calc R . .
C19 C 0.6945(3) 0.16289(15) 0.3917(3) 0.0206(11) Uani 1 1 d U . .
N1 N 0.6939(3) 0.21439(12) 0.3936(2) 0.0198(9) Uani 1 1 d U . .
C20 C 0.6780(3) 0.32356(15) 0.3772(3) 0.0203(11) Uani 1 1 d U . .
C21 C 0.6305(3) 0.28838(15) 0.3210(3) 0.0204(11) Uani 1 1 d U . .
C22 C 0.5742(3) 0.30184(16) 0.2448(3) 0.0237(11) Uani 1 1 d U . .
H22 H 0.5426 0.2773 0.2092 0.028 Uiso 1 1 calc R . .
C23 C 0.5631(3) 0.34878(15) 0.2201(3) 0.0205(11) Uani 1 1 d U . .
C24 C 0.6110(3) 0.38325(16) 0.2765(3) 0.0222(11) Uani 1 1 d U . .
H24 H 0.6041 0.4162 0.2613 0.027 Uiso 1 1 calc R . .
C25 C 0.6661(3) 0.37306(14) 0.3509(3) 0.0203(11) Uani 1 1 d U . .
C26 C 0.7170(3) 0.41321(15) 0.4091(3) 0.0297(12) Uani 1 1 d U . .
C27 C 0.8163(3) 0.40449(18) 0.4363(3) 0.0438(15) Uani 1 1 d U . .
H27A H 0.8324 0.3747 0.4669 0.066 Uiso 1 1 calc R . .
H27B H 0.8486 0.4317 0.4684 0.066 Uiso 1 1 calc R . .
H27C H 0.8316 0.4015 0.3908 0.066 Uiso 1 1 calc R . .
C28 C 0.6971(4) 0.46356(17) 0.3705(3) 0.0461(16) Uani 1 1 d U . .
H28A H 0.7144 0.4642 0.3260 0.069 Uiso 1 1 calc R . .
H28B H 0.7305 0.4881 0.4085 0.069 Uiso 1 1 calc R . .
H28C H 0.6338 0.4703 0.3526 0.069 Uiso 1 1 calc R . .
C29 C 0.6900(4) 0.41440(17) 0.4779(3) 0.0369(14) Uani 1 1 d U . .
H29A H 0.6267 0.4211 0.4595 0.055 Uiso 1 1 calc R . .
H29B H 0.7231 0.4398 0.5142 0.055 Uiso 1 1 calc R . .
H29C H 0.7029 0.3831 0.5045 0.055 Uiso 1 1 calc R . .
C30 C 0.5034(3) 0.36431(15) 0.1370(3) 0.0237(11) Uani 1 1 d U . .
C31 C 0.4692(4) 0.32066(18) 0.0837(3) 0.0476(16) Uani 1 1 d U . .
H31A H 0.4351 0.3317 0.0304 0.071 Uiso 1 1 calc R . .
H31B H 0.4314 0.3012 0.1018 0.071 Uiso 1 1 calc R . .
H31C H 0.5192 0.3011 0.0848 0.071 Uiso 1 1 calc R . .
C32 C 0.5536(4) 0.3955(2) 0.1025(3) 0.0432(15) Uani 1 1 d U . .
H32A H 0.5785 0.4233 0.1365 0.065 Uiso 1 1 calc R . .
H32B H 0.5137 0.4068 0.0509 0.065 Uiso 1 1 calc R . .
H32C H 0.6015 0.3766 0.0976 0.065 Uiso 1 1 calc R . .
C33 C 0.4250(3) 0.39170(18) 0.1396(3) 0.0378(14) Uani 1 1 d U . .
H33A H 0.4458 0.4203 0.1728 0.057 Uiso 1 1 calc R . .
H33B H 0.3920 0.3708 0.1608 0.057 Uiso 1 1 calc R . .
H33C H 0.3865 0.4018 0.0868 0.057 Uiso 1 1 calc R . .
C34 C 0.6398(3) 0.23739(15) 0.3339(3) 0.0230(11) Uani 1 1 d U . .
H34 H 0.6008 0.2179 0.2929 0.028 Uiso 1 1 calc R . .
C35 C 0.8610(4) 0.06304(18) 0.4051(4) 0.0467(15) Uani 1 1 d U . .
C37 C 0.5402(3) 0.05632(15) 0.3713(3) 0.0215(11) Uani 1 1 d U . .
C38 C 0.5123(3) 0.02735(15) 0.2948(3) 0.0249(12) Uani 1 1 d U . .
H38A H 0.4965 0.0497 0.2507 0.037 Uiso 1 1 calc R . .
H38B H 0.4612 0.0071 0.2888 0.037 Uiso 1 1 calc R . .
H38C H 0.5613 0.0068 0.2963 0.037 Uiso 1 1 calc R . .
C39 C 0.5628(3) 0.02179(15) 0.4401(3) 0.0242(12) Uani 1 1 d U . .
H39A H 0.6099 -0.0001 0.4412 0.036 Uiso 1 1 calc R . .
H39B H 0.5103 0.0029 0.4346 0.036 Uiso 1 1 calc R . .
H39C H 0.5825 0.0403 0.4887 0.036 Uiso 1 1 calc R . .
C40 C 0.2208(3) 0.07454(16) 0.3387(3) 0.0294(12) Uani 1 1 d U . .
C42 C 0.5831(3) 0.36304(16) 0.6308(3) 0.0241(11) Uani 1 1 d U . .
C43 C 0.6588(3) 0.32692(19) 0.6677(3) 0.0398(14) Uani 1 1 d U . .
H43A H 0.6345 0.2944 0.6656 0.060 Uiso 1 1 calc R . .
H43B H 0.6929 0.3359 0.7221 0.060 Uiso 1 1 calc R . .
H43C H 0.6973 0.3274 0.6390 0.060 Uiso 1 1 calc R . .
C44 C 0.6221(4) 0.41444(19) 0.6416(3) 0.0535(18) Uani 1 1 d U . .
H44A H 0.6629 0.4169 0.6152 0.080 Uiso 1 1 calc R . .
H44B H 0.6538 0.4211 0.6972 0.080 Uiso 1 1 calc R . .
H44C H 0.5742 0.4379 0.6191 0.080 Uiso 1 1 calc R . .
C45 C 0.5212(3) 0.35944(18) 0.6743(3) 0.0342(13) Uani 1 1 d U . .
H45A H 0.4726 0.3825 0.6518 0.051 Uiso 1 1 calc R . .
H45B H 0.5542 0.3669 0.7295 0.051 Uiso 1 1 calc R . .
H45C H 0.4974 0.3266 0.6692 0.051 Uiso 1 1 calc R . .
C46 C 0.3477(4) 0.41609(17) 0.3732(3) 0.0361(13) Uani 1 1 d U . .
C47 C 0.3595(4) 0.46270(17) 0.4204(3) 0.0539(18) Uani 1 1 d U . .
H47A H 0.3174 0.4870 0.3889 0.081 Uiso 1 1 calc R . .
H47B H 0.4198 0.4748 0.4350 0.081 Uiso 1 1 calc R . .
H47C H 0.3490 0.4561 0.4676 0.081 Uiso 1 1 calc R . .
C48 C 0.3709(5) 0.4276(2) 0.3020(3) 0.0614(19) Uani 1 1 d U . .
H48A H 0.3617 0.3987 0.2694 0.092 Uiso 1 1 calc R . .
H48B H 0.4328 0.4376 0.3203 0.092 Uiso 1 1 calc R . .
H48C H 0.3329 0.4538 0.2714 0.092 Uiso 1 1 calc R . .
C49 C 0.2534(4) 0.39975(19) 0.3464(3) 0.0505(16) Uani 1 1 d U . .
H49A H 0.2447 0.3707 0.3141 0.076 Uiso 1 1 calc R . .
H49B H 0.2142 0.4255 0.3157 0.076 Uiso 1 1 calc R . .
H49C H 0.2398 0.3924 0.3918 0.076 Uiso 1 1 calc R . .
C50 C 0.8177(6) 0.1120(2) 0.6864(5) 0.097(3) Uani 1 1 d U . .
H50A H 0.8389 0.0864 0.7264 0.117 Uiso 1 1 calc R . .
H50B H 0.7694 0.1298 0.6937 0.117 Uiso 1 1 calc R . .
O4 O 0.8966(3) 0.14814(16) 0.6942(3) 0.0752(14) Uani 1 1 d U . .
Li1 Li 0.8689(6) 0.2134(3) 0.6552(5) 0.0340(19) Uani 1 1 d U . .
O5 O 0.9141(2) 0.26390(13) 0.7331(2) 0.0385(9) Uani 1 1 d U . .
C51 C 0.9632(4) 0.3034(2) 0.7221(4) 0.0480(15) Uani 1 1 d U . .
H51A H 1.0009 0.2918 0.6955 0.058 Uiso 1 1 calc R . .
H51B H 1.0023 0.3164 0.7736 0.058 Uiso 1 1 calc R . .
C52 C 0.9045(4) 0.3433(2) 0.6746(4) 0.0574(18) Uani 1 1 d U . .
H52A H 0.8669 0.3308 0.6230 0.086 Uiso 1 1 calc R . .
H52B H 0.9409 0.3698 0.6689 0.086 Uiso 1 1 calc R . .
H52C H 0.8675 0.3552 0.7010 0.086 Uiso 1 1 calc R . .
C53 C 0.8389(4) 0.2272(2) 0.8056(4) 0.0602(18) Uani 1 1 d U . .
H53A H 0.7803 0.2268 0.7632 0.090 Uiso 1 1 calc R . .
H53B H 0.8329 0.2287 0.8557 0.090 Uiso 1 1 calc R . .
H53C H 0.8710 0.1978 0.8035 0.090 Uiso 1 1 calc R . .
C54 C 0.8884(4) 0.2700(2) 0.7973(3) 0.0500(16) Uani 1 1 d U . .
H54A H 0.8510 0.2992 0.7889 0.060 Uiso 1 1 calc R . .
H54B H 0.9415 0.2747 0.8458 0.060 Uiso 1 1 calc R . .
C55 C 1.0356(5) 0.1584(3) 0.7342(6) 0.101(3) Uani 1 1 d U . .
H55A H 1.0091 0.1889 0.7093 0.152 Uiso 1 1 calc R . .
H55B H 1.0796 0.1479 0.7143 0.152 Uiso 1 1 calc R . .
H55C H 1.0642 0.1631 0.7907 0.152 Uiso 1 1 calc R . .
C56 C 0.2852(4) 0.1092(3) 0.1148(6) 0.106(4) Uani 1 1 d U . .
H56A H 0.3162 0.1334 0.0966 0.160 Uiso 1 1 calc R . .
H56B H 0.3042 0.0768 0.1071 0.160 Uiso 1 1 calc R . .
H56C H 0.2991 0.1144 0.1703 0.160 Uiso 1 1 calc R . .
C57 C 0.1913(6) 0.1139(3) 0.0713(5) 0.109(3) Uani 1 1 d U . .
H57A H 0.1771 0.1068 0.0157 0.131 Uiso 1 1 calc R . .
H57B H 0.1602 0.0900 0.0907 0.131 Uiso 1 1 calc R . .
O6 O 0.1631(3) 0.15784(14) 0.0777(3) 0.0704(14) Uani 1 1 d U . .
Li2 Li 0.2105(6) 0.2207(3) 0.1094(5) 0.0356(19) Uani 1 1 d U . .
C58 C 0.1182(4) 0.3085(2) 0.0312(4) 0.0552(17) Uani 1 1 d U . .
H58A H 0.0774 0.2986 0.0557 0.066 Uiso 1 1 calc R . .
H58B H 0.0822 0.3215 -0.0211 0.066 Uiso 1 1 calc R . .
C59 C 0.1779(4) 0.3483(2) 0.0799(4) 0.068(2) Uani 1 1 d U . .
H59A H 0.2134 0.3358 0.1320 0.102 Uiso 1 1 calc R . .
H59B H 0.1419 0.3754 0.0841 0.102 Uiso 1 1 calc R . .
H59C H 0.2170 0.3592 0.0549 0.102 Uiso 1 1 calc R . .
C60 C 0.0597(5) 0.1603(3) 0.0447(4) 0.080(2) Uani 1 1 d U . .
H60A H 0.0369 0.1309 0.0605 0.096 Uiso 1 1 calc R . .
H60B H 0.0417 0.1885 0.0675 0.096 Uiso 1 1 calc R . .
C61 C 0.2053(4) 0.2713(3) -0.0333(4) 0.068(2) Uani 1 1 d U . .
H61A H 0.2514 0.2966 -0.0154 0.082 Uiso 1 1 calc R . .
H61B H 0.1599 0.2818 -0.0839 0.082 Uiso 1 1 calc R . .
C62 C 0.2455(5) 0.2254(3) -0.0446(4) 0.071(2) Uani 1 1 d U . .
H62A H 0.2938 0.2163 0.0043 0.106 Uiso 1 1 calc R . .
H62B H 0.2684 0.2298 -0.0852 0.106 Uiso 1 1 calc R . .
H62C H 0.2006 0.1999 -0.0603 0.106 Uiso 1 1 calc R . .
C63 C 0.0226(6) 0.1641(3) -0.0362(5) 0.119(3) Uani 1 1 d U . .
H63A H 0.0418 0.1944 -0.0519 0.178 Uiso 1 1 calc R . .
H63B H -0.0418 0.1639 -0.0547 0.178 Uiso 1 1 calc R . .
H63C H 0.0418 0.1368 -0.0590 0.178 Uiso 1 1 calc R . .
C67 C 0.7851(7) 0.0902(3) 0.6054(6) 0.128(3) Uani 1 1 d U . .
H67A H 0.7689 0.1161 0.5665 0.192 Uiso 1 1 calc R . .
H67B H 0.7335 0.0699 0.5970 0.192 Uiso 1 1 calc R . .
H67C H 0.8320 0.0705 0.6005 0.192 Uiso 1 1 calc R . .
C66 C 0.9685(7) 0.1224(4) 0.7172(7) 0.150(4) Uani 1 1 d U . .
H66A H 0.9687 0.1003 0.6755 0.180 Uiso 1 1 calc R . .
H66B H 0.9758 0.1032 0.7641 0.180 Uiso 1 1 calc R . .
C68 C 0.0267(5) 0.0108(2) 0.9825(5) 0.075(2) Uani 1 1 d U . .
H68A H 0.0889 0.0014 1.0122 0.090 Uiso 1 1 calc R . .
H68B H 0.0228 0.0464 0.9855 0.090 Uiso 1 1 calc R . .
C69 C 0.0013(7) -0.0030(3) 0.9032(6) 0.119(3) Uani 1 1 d U . .
H69A H -0.0570 0.0114 0.8722 0.143 Uiso 1 1 calc R . .
H69B H -0.0056 -0.0386 0.8994 0.143 Uiso 1 1 calc R . .
C70 C 0.9369(6) 0.0803(4) 0.4799(7) 0.098(4) Uani 0.70 1 d PU A 1
H70A H 0.9929 0.0677 0.4813 0.147 Uiso 0.70 1 calc PR A 1
H70B H 0.9272 0.0686 0.5255 0.147 Uiso 0.70 1 calc PR A 1
H70C H 0.9387 0.1157 0.4807 0.147 Uiso 0.70 1 calc PR A 1
C64 C 0.8536(6) 0.0090(3) 0.4002(7) 0.070(3) Uani 0.70 1 d PU A 1
H64A H 0.9071 -0.0046 0.3972 0.105 Uiso 0.70 1 calc PR A 1
H64B H 0.8022 -0.0002 0.3536 0.105 Uiso 0.70 1 calc PR A 1
H64C H 0.8468 -0.0035 0.4466 0.105 Uiso 0.70 1 calc PR A 1
C36 C 0.8833(7) 0.0785(4) 0.3348(7) 0.093(4) Uani 0.70 1 d PU A 1
H36A H 0.8906 0.1137 0.3353 0.139 Uiso 0.70 1 calc PR A 1
H36B H 0.8352 0.0688 0.2861 0.139 Uiso 0.70 1 calc PR A 1
H36C H 0.9382 0.0628 0.3386 0.139 Uiso 0.70 1 calc PR A 1
C80 C 0.8816(18) 0.0264(10) 0.4719(16) 0.076(7) Uiso 0.30 1 d PU A 2
C81 C 0.8414(16) 0.0346(9) 0.3251(15) 0.068(7) Uiso 0.30 1 d PU A 2
C82 C 0.9372(14) 0.0959(7) 0.4187(13) 0.042(5) Uiso 0.30 1 d PU A 2
C65 C 0.2269(6) 0.0557(4) 0.4152(6) 0.048(3) Uani 0.60 1 d PU B 3
H65A H 0.1700 0.0420 0.4096 0.072 Uiso 0.60 1 calc PR B 3
H65B H 0.2423 0.0822 0.4532 0.072 Uiso 0.60 1 calc PR B 3
H65C H 0.2725 0.0307 0.4334 0.072 Uiso 0.60 1 calc PR B 3
C71 C 0.1419(6) 0.1091(4) 0.3068(8) 0.059(3) Uani 0.60 1 d PU B 3
H71A H 0.0871 0.0904 0.2861 0.089 Uiso 0.60 1 calc PR B 3
H71B H 0.1468 0.1288 0.2651 0.089 Uiso 0.60 1 calc PR B 3
H71C H 0.1414 0.1302 0.3488 0.089 Uiso 0.60 1 calc PR B 3
C41 C 0.2023(6) 0.0311(3) 0.2813(7) 0.046(3) Uani 0.60 1 d PU B 3
H41A H 0.2501 0.0074 0.3022 0.069 Uiso 0.60 1 calc PR B 3
H41B H 0.1990 0.0426 0.2306 0.069 Uiso 0.60 1 calc PR B 3
H41C H 0.1463 0.0159 0.2750 0.069 Uiso 0.60 1 calc PR B 3
C84 C 0.2191(13) 0.0207(6) 0.3330(11) 0.058(5) Uiso 0.40 1 d PU B 4
C83 C 0.2035(13) 0.0845(7) 0.4138(11) 0.063(6) Uiso 0.40 1 d PU B 4
C85 C 0.1486(13) 0.0976(7) 0.2671(11) 0.057(6) Uiso 0.40 1 d PU B 4
C72 C 0.0699(11) 0.0129(6) 0.8651(9) 0.268(9) Uani 1 1 d U . .
H72A H 0.0667 0.0479 0.8569 0.401 Uiso 1 1 calc R . .
H72B H 0.0547 -0.0035 0.8150 0.401 Uiso 1 1 calc R . .
H72C H 0.1300 0.0039 0.9002 0.401 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'
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
O2 Zn1 N2 96.83(14) .
O2 Zn1 Cl2 121.33(11) .
N2 Zn1 Cl2 106.39(11) .
O2 Zn1 Cl1 113.30(11) .
N2 Zn1 Cl1 119.17(11) .
Cl2 Zn1 Cl1 100.87(5) .
O1 Zn2 N1 96.46(13) .
O1 Zn2 Cl4 115.11(10) .
N1 Zn2 Cl4 115.32(12) .
O1 Zn2 Cl3 122.70(10) .
N1 Zn2 Cl3 106.62(11) .
Cl4 Zn2 Cl3 101.09(5) .
Zn1 Cl1 Li2 81.1(2) .
Zn2 Cl3 Li1 82.2(2) .
Zn2 Cl4 Li1 81.2(2) .
Zn1 Cl2 Li2 83.3(2) .
C20 O1 Zn2 126.2(3) .
C1 O2 Zn1 126.0(3) .
C13 O3 C14 118.1(3) .
C58 O7 C61 115.3(4) .
C58 O7 Li2 118.4(4) .
C61 O7 Li2 121.7(4) .
O2 C1 C2 120.0(4) .
O2 C1 C6 123.2(4) .
C2 C1 C6 116.9(4) .
C3 C2 C1 119.0(4) .
C3 C2 C46 120.4(4) .
C1 C2 C46 120.5(4) .
C2 C3 C4 124.8(4) .
C2 C3 H3 117.6 .
C4 C3 H3 117.6 .
C5 C4 C3 116.5(4) .
C5 C4 C42 122.9(4) .
C3 C4 C42 120.4(4) .
C4 C5 C6 121.9(4) .
C4 C5 H5 119.1 .
C6 C5 H5 119.1 .
C5 C6 C1 120.8(4) .
C5 C6 C7 113.7(4) .
C1 C6 C7 125.0(4) .
N2 C7 C6 126.7(4) .
N2 C7 H7 116.6 .
C6 C7 H7 116.6 .
C7 N2 C8 119.7(4) .
C7 N2 Zn1 119.5(3) .
C8 N2 Zn1 120.6(3) .
C9 C8 C13 119.2(4) .
C9 C8 N2 117.3(4) .
C13 C8 N2 123.4(4) .
C8 C9 C10 122.3(4) .
C8 C9 H9 118.8 .
C10 C9 H9 118.8 .
C9 C10 C11 116.5(4) .
C9 C10 C40 121.7(4) .
C11 C10 C40 121.8(4) .
C12 C11 C10 123.4(4) .
C12 C11 H11 118.3 .
C10 C11 H11 118.3 .
C11 C12 C13 117.9(4) .
C11 C12 C37 120.2(4) .
C13 C12 C37 121.9(4) .
O3 C13 C12 124.0(4) .
O3 C13 C8 115.4(4) .
C12 C13 C8 120.6(4) .
C15 C14 O3 124.1(4) .
C15 C14 C19 120.8(4) .
O3 C14 C19 115.0(4) .
C14 C15 C16 118.2(4) .
C14 C15 C37 121.9(4) .
C16 C15 C37 119.9(4) .
C17 C16 C15 122.5(4) .
C17 C16 H16 118.7 .
C15 C16 H16 118.7 .
C16 C17 C18 117.4(4) .
C16 C17 C35 121.5(4) .
C18 C17 C35 121.1(4) .
C19 C18 C17 121.4(4) .
C19 C18 H18 119.3 .
C17 C18 H18 119.3 .
C18 C19 C14 119.6(4) .
C18 C19 N1 119.0(4) .
C14 C19 N1 121.4(4) .
C34 N1 C19 118.8(4) .
C34 N1 Zn2 119.5(3) .
C19 N1 Zn2 121.0(3) .
O1 C20 C21 123.7(4) .
O1 C20 C25 120.3(4) .
C21 C20 C25 116.0(4) .
C22 C21 C20 121.1(4) .
C22 C21 C34 114.5(4) .
C20 C21 C34 124.2(4) .
C23 C22 C21 122.6(4) .
C23 C22 H22 118.7 .
C21 C22 H22 118.7 .
C22 C23 C24 115.5(4) .
C22 C23 C30 123.6(4) .
C24 C23 C30 120.9(4) .
C25 C24 C23 125.2(4) .
C25 C24 H24 117.4 .
C23 C24 H24 117.4 .
C24 C25 C20 119.5(4) .
C24 C25 C26 121.9(4) .
C20 C25 C26 118.6(4) .
C29 C26 C27 110.8(4) .
C29 C26 C28 107.3(4) .
C27 C26 C28 107.4(4) .
C29 C26 C25 110.7(4) .
C27 C26 C25 109.3(4) .
C28 C26 C25 111.3(4) .
C26 C27 H27A 109.5 .
C26 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C26 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
C26 C28 H28A 109.5 .
C26 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C26 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C26 C29 H29A 109.5 .
C26 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C26 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C32 C30 C33 110.3(4) .
C32 C30 C31 107.4(4) .
C33 C30 C31 108.5(5) .
C32 C30 C23 110.5(4) .
C33 C30 C23 108.9(4) .
C31 C30 C23 111.3(4) .
C30 C31 H31A 109.5 .
C30 C31 H31B 109.5 .
H31A C31 H31B 109.5 .
C30 C31 H31C 109.5 .
H31A C31 H31C 109.5 .
H31B C31 H31C 109.5 .
C30 C32 H32A 109.5 .
C30 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
C30 C32 H32C 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
C30 C33 H33A 109.5 .
C30 C33 H33B 109.5 .
H33A C33 H33B 109.5 .
C30 C33 H33C 109.5 .
H33A C33 H33C 109.5 .
H33B C33 H33C 109.5 .
N1 C34 C21 128.6(4) .
N1 C34 H34 115.7 .
C21 C34 H34 115.7 .
C82 C35 C64 131.5(9) .
C82 C35 C70 47.7(8) .
C64 C35 C70 112.5(7) .
C82 C35 C80 111.4(14) .
C64 C35 C80 51.6(10) .
C70 C35 C80 68.2(11) .
C82 C35 C17 114.1(9) .
C64 C35 C17 114.3(5) .
C70 C35 C17 108.3(6) .
C80 C35 C17 105.9(11) .
C82 C35 C36 60.8(9) .
C64 C35 C36 105.3(7) .
C70 C35 C36 107.6(8) .
C80 C35 C36 144.6(11) .
C17 C35 C36 108.5(5) .
C82 C35 C81 107.8(13) .
C64 C35 C81 58.1(10) .
C70 C35 C81 142.3(10) .
C80 C35 C81 109.2(14) .
C17 C35 C81 108.3(10) .
C36 C35 C81 51.6(10) .
C39 C37 C15 108.9(4) .
C39 C37 C12 110.1(4) .
C15 C37 C12 110.1(3) .
C39 C37 C38 109.8(4) .
C15 C37 C38 109.3(4) .
C12 C37 C38 108.6(4) .
C37 C38 H38A 109.5 .
C37 C38 H38B 109.5 .
H38A C38 H38B 109.5 .
C37 C38 H38C 109.5 .
H38A C38 H38C 109.5 .
H38B C38 H38C 109.5 .
C37 C39 H39A 109.5 .
C37 C39 H39B 109.5 .
H39A C39 H39B 109.5 .
C37 C39 H39C 109.5 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
C65 C40 C84 73.2(9) .
C65 C40 C71 108.6(7) .
C84 C40 C71 127.3(9) .
C65 C40 C10 108.7(5) .
C84 C40 C10 114.6(8) .
C71 C40 C10 114.1(5) .
C65 C40 C85 135.9(9) .
C84 C40 C85 111.5(11) .
C71 C40 C85 32.3(7) .
C10 C40 C85 108.1(9) .
C65 C40 C41 108.1(7) .
C84 C40 C41 35.7(7) .
C71 C40 C41 108.0(7) .
C10 C40 C41 109.2(5) .
C85 C40 C41 81.2(8) .
C65 C40 C83 33.5(7) .
C84 C40 C83 103.6(10) .
C71 C40 C83 79.2(9) .
C10 C40 C83 108.1(8) .
C85 C40 C83 110.9(10) .
C41 C40 C83 134.3(9) .
C4 C42 C43 111.8(4) .
C4 C42 C45 106.5(4) .
C43 C42 C45 108.2(4) .
C4 C42 C44 112.9(4) .
C43 C42 C44 108.6(4) .
C45 C42 C44 108.7(4) .
C42 C43 H43A 109.5 .
C42 C43 H43B 109.5 .
H43A C43 H43B 109.5 .
C42 C43 H43C 109.5 .
H43A C43 H43C 109.5 .
H43B C43 H43C 109.5 .
C42 C44 H44A 109.5 .
C42 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
C42 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
C42 C45 H45A 109.5 .
C42 C45 H45B 109.5 .
H45A C45 H45B 109.5 .
C42 C45 H45C 109.5 .
H45A C45 H45C 109.5 .
H45B C45 H45C 109.5 .
C49 C46 C47 109.0(5) .
C49 C46 C2 110.3(4) .
C47 C46 C2 111.4(4) .
C49 C46 C48 110.4(5) .
C47 C46 C48 107.5(4) .
C2 C46 C48 108.3(4) .
C46 C47 H47A 109.5 .
C46 C47 H47B 109.5 .
H47A C47 H47B 109.5 .
C46 C47 H47C 109.5 .
H47A C47 H47C 109.5 .
H47B C47 H47C 109.5 .
C46 C48 H48A 109.5 .
C46 C48 H48B 109.5 .
H48A C48 H48B 109.5 .
C46 C48 H48C 109.5 .
H48A C48 H48C 109.5 .
H48B C48 H48C 109.5 .
C46 C49 H49A 109.5 .
C46 C49 H49B 109.5 .
H49A C49 H49B 109.5 .
C46 C49 H49C 109.5 .
H49A C49 H49C 109.5 .
H49B C49 H49C 109.5 .
C67 C50 O4 107.1(7) .
C67 C50 H50A 110.3 .
O4 C50 H50A 110.3 .
C67 C50 H50B 110.3 .
O4 C50 H50B 110.3 .
H50A C50 H50B 108.5 .
C66 O4 C50 106.8(7) .
C66 O4 Li1 133.3(7) .
C50 O4 Li1 119.1(5) .
O4 Li1 O5 115.3(5) .
O4 Li1 Cl3 109.8(4) .
O5 Li1 Cl3 111.8(4) .
O4 Li1 Cl4 116.0(4) .
O5 Li1 Cl4 107.8(4) .
Cl3 Li1 Cl4 94.4(3) .
C51 O5 C54 113.8(4) .
C51 O5 Li1 121.1(4) .
C54 O5 Li1 124.1(4) .
O5 C51 C52 112.2(5) .
O5 C51 H51A 109.2 .
C52 C51 H51A 109.2 .
O5 C51 H51B 109.2 .
C52 C51 H51B 109.2 .
H51A C51 H51B 107.9 .
C51 C52 H52A 109.5 .
C51 C52 H52B 109.5 .
H52A C52 H52B 109.5 .
C51 C52 H52C 109.5 .
H52A C52 H52C 109.5 .
H52B C52 H52C 109.5 .
C54 C53 H53A 109.5 .
C54 C53 H53B 109.5 .
H53A C53 H53B 109.5 .
C54 C53 H53C 109.5 .
H53A C53 H53C 109.5 .
H53B C53 H53C 109.5 .
O5 C54 C53 110.5(5) .
O5 C54 H54A 109.6 .
C53 C54 H54A 109.6 .
O5 C54 H54B 109.6 .
C53 C54 H54B 109.6 .
H54A C54 H54B 108.1 .
C66 C55 H55A 109.5 .
C66 C55 H55B 109.5 .
H55A C55 H55B 109.5 .
C66 C55 H55C 109.5 .
H55A C55 H55C 109.5 .
H55B C55 H55C 109.5 .
C57 C56 H56A 109.5 .
C57 C56 H56B 109.5 .
H56A C56 H56B 109.5 .
C57 C56 H56C 109.5 .
H56A C56 H56C 109.5 .
H56B C56 H56C 109.5 .
O6 C57 C56 111.6(7) .
O6 C57 H57A 109.3 .
C56 C57 H57A 109.3 .
O6 C57 H57B 109.3 .
C56 C57 H57B 109.3 .
H57A C57 H57B 108.0 .
C57 O6 C60 111.8(6) .
C57 O6 Li2 138.8(6) .
C60 O6 Li2 109.3(5) .
O6 Li2 O7 111.1(4) .
O6 Li2 Cl2 123.3(5) .
O7 Li2 Cl2 106.0(4) .
O6 Li2 Cl1 107.2(4) .
O7 Li2 Cl1 113.9(4) .
Cl2 Li2 Cl1 94.6(3) .
O7 C58 C59 113.5(5) .
O7 C58 H58A 108.9 .
C59 C58 H58A 108.9 .
O7 C58 H58B 108.9 .
C59 C58 H58B 108.9 .
H58A C58 H58B 107.7 .
C58 C59 H59A 109.5 .
C58 C59 H59B 109.5 .
H59A C59 H59B 109.5 .
C58 C59 H59C 109.5 .
H59A C59 H59C 109.5 .
H59B C59 H59C 109.5 .
C63 C60 O6 111.9(7) .
C63 C60 H60A 109.2 .
O6 C60 H60A 109.2 .
C63 C60 H60B 109.2 .
O6 C60 H60B 109.2 .
H60A C60 H60B 107.9 .
O7 C61 C62 112.4(5) .
O7 C61 H61A 109.1 .
C62 C61 H61A 109.1 .
O7 C61 H61B 109.1 .
C62 C61 H61B 109.1 .
H61A C61 H61B 107.9 .
C61 C62 H62A 109.5 .
C61 C62 H62B 109.5 .
H62A C62 H62B 109.5 .
C61 C62 H62C 109.5 .
H62A C62 H62C 109.5 .
H62B C62 H62C 109.5 .
C60 C63 H63A 109.5 .
C60 C63 H63B 109.5 .
H63A C63 H63B 109.5 .
C60 C63 H63C 109.5 .
H63A C63 H63C 109.5 .
H63B C63 H63C 109.5 .
C50 C67 H67A 109.5 .
C50 C67 H67B 109.5 .
H67A C67 H67B 109.5 .
C50 C67 H67C 109.5 .
H67A C67 H67C 109.5 .
H67B C67 H67C 109.5 .
O4 C66 C55 102.4(8) .
O4 C66 H66A 111.3 .
C55 C66 H66A 111.3 .
O4 C66 H66B 111.3 .
C55 C66 H66B 111.3 .
H66A C66 H66B 109.2 .
C68 C68 C69 112.6(8) 3_557
C68 C68 H68A 109.1 3_557
C69 C68 H68A 109.1 .
C68 C68 H68B 109.1 3_557
C69 C68 H68B 109.1 .
H68A C68 H68B 107.8 .
C68 C69 C72 114.5(10) .
C68 C69 H69A 108.6 .
C72 C69 H69A 108.6 .
C68 C69 H69B 108.6 .
C72 C69 H69B 108.6 .
H69A C69 H69B 107.6 .
C35 C70 H70A 109.5 .
C35 C70 H70B 109.5 .
C35 C70 H70C 109.5 .
C35 C64 H64A 109.5 .
C35 C64 H64B 109.5 .
C35 C64 H64C 109.5 .
C35 C36 H36A 109.5 .
C35 C36 H36B 109.5 .
C35 C36 H36C 109.5 .
C40 C65 H65A 109.5 .
C40 C65 H65B 109.5 .
C40 C65 H65C 109.5 .
C40 C71 H71A 109.5 .
C40 C71 H71B 109.5 .
C40 C71 H71C 109.5 .
C40 C41 H41A 109.5 .
C40 C41 H41B 109.5 .
C40 C41 H41C 109.5 .
C69 C72 H72A 109.5 .
C69 C72 H72B 109.5 .
H72A C72 H72B 109.5 .
C69 C72 H72C 109.5 .
H72A C72 H72C 109.5 .
H72B C72 H72C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.902(3) .
Zn1 N2 1.989(4) .
Zn1 Cl2 2.2615(13) .
Zn1 Cl1 2.2706(14) .
Zn2 O1 1.899(3) .
Zn2 N1 1.989(4) .
Zn2 Cl4 2.2681(14) .
Zn2 Cl3 2.2685(13) .
Cl1 Li2 2.422(9) .
Cl3 Li1 2.363(9) .
Cl4 Li1 2.411(8) .
Cl2 Li2 2.331(9) .
O1 C20 1.305(5) .
O2 C1 1.290(5) .
O3 C13 1.368(5) .
O3 C14 1.384(5) .
O7 C58 1.441(7) .
O7 C61 1.443(7) .
O7 Li2 1.960(9) .
C1 C2 1.431(6) .
C1 C6 1.431(6) .
C2 C3 1.368(6) .
C2 C46 1.539(6) .
C3 C4 1.411(6) .
C3 H3 0.9500 .
C4 C5 1.366(6) .
C4 C42 1.532(6) .
C5 C6 1.413(6) .
C5 H5 0.9500 .
C6 C7 1.439(6) .
C7 N2 1.305(5) .
C7 H7 0.9500 .
N2 C8 1.432(5) .
C8 C9 1.376(6) .
C8 C13 1.402(6) .
C9 C10 1.389(6) .
C9 H9 0.9500 .
C10 C11 1.396(6) .
C10 C40 1.531(7) .
C11 C12 1.385(6) .
C11 H11 0.9500 .
C12 C13 1.385(6) .
C12 C37 1.536(6) .
C14 C15 1.380(6) .
C14 C19 1.386(6) .
C15 C16 1.389(6) .
C15 C37 1.526(6) .
C16 C17 1.386(7) .
C16 H16 0.9500 .
C17 C18 1.392(6) .
C17 C35 1.547(7) .
C18 C19 1.377(6) .
C18 H18 0.9500 .
C19 N1 1.426(5) .
N1 C34 1.290(6) .
C20 C21 1.420(6) .
C20 C25 1.443(6) .
C21 C22 1.409(6) .
C21 C34 1.430(6) .
C22 C23 1.367(6) .
C22 H22 0.9500 .
C23 C24 1.410(6) .
C23 C30 1.537(6) .
C24 C25 1.356(6) .
C24 H24 0.9500 .
C25 C26 1.551(6) .
C26 C29 1.516(7) .
C26 C27 1.532(7) .
C26 C28 1.544(6) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C32 1.506(7) .
C30 C33 1.516(7) .
C30 C31 1.525(6) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34 0.9500 .
C35 C82 1.49(2) .
C35 C64 1.501(9) .
C35 C70 1.539(11) .
C35 C80 1.54(3) .
C35 C36 1.558(11) .
C35 C81 1.61(2) .
C37 C39 1.526(6) .
C37 C38 1.542(6) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 C65 1.486(11) .
C40 C84 1.495(18) .
C40 C71 1.534(10) .
C40 C85 1.54(2) .
C40 C41 1.560(9) .
C40 C83 1.56(2) .
C42 C43 1.535(7) .
C42 C45 1.536(7) .
C42 C44 1.542(6) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 C49 1.504(8) .
C46 C47 1.532(7) .
C46 C48 1.555(8) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 C67 1.518(11) .
C50 O4 1.603(9) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
O4 C66 1.303(10) .
O4 Li1 1.933(9) .
Li1 O5 1.943(9) .
O5 C51 1.424(6) .
O5 C54 1.430(6) .
C51 C52 1.505(8) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 C54 1.481(8) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C66 1.430(12) .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 C57 1.444(10) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 O6 1.325(8) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
O6 C60 1.570(8) .
O6 Li2 1.905(9) .
C58 C59 1.517(8) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 C63 1.393(10) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 C62 1.487(9) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C68 C68 1.418(14) 3_557
C68 C69 1.424(11) .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
C69 C72 1.618(17) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 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
O2 Zn1 Cl1 Li2 129.8(2) .
N2 Zn1 Cl1 Li2 -117.3(2) .
Cl2 Zn1 Cl1 Li2 -1.4(2) .
O1 Zn2 Cl3 Li1 -121.5(2) .
N1 Zn2 Cl3 Li1 129.2(2) .
Cl4 Zn2 Cl3 Li1 8.3(2) .
O1 Zn2 Cl4 Li1 126.3(2) .
N1 Zn2 Cl4 Li1 -122.7(2) .
Cl3 Zn2 Cl4 Li1 -8.1(2) .
O2 Zn1 Cl2 Li2 -124.6(2) .
N2 Zn1 Cl2 Li2 126.5(2) .
Cl1 Zn1 Cl2 Li2 1.5(2) .
N1 Zn2 O1 C20 3.7(4) .
Cl4 Zn2 O1 C20 125.6(3) .
Cl3 Zn2 O1 C20 -110.8(3) .
N2 Zn1 O2 C1 -1.5(4) .
Cl2 Zn1 O2 C1 -115.4(4) .
Cl1 Zn1 O2 C1 124.4(4) .
Zn1 O2 C1 C2 -167.5(3) .
Zn1 O2 C1 C6 12.6(6) .
O2 C1 C2 C3 -179.9(4) .
C6 C1 C2 C3 0.0(7) .
O2 C1 C2 C46 1.9(7) .
C6 C1 C2 C46 -178.2(4) .
C1 C2 C3 C4 1.6(7) .
C46 C2 C3 C4 179.8(5) .
C2 C3 C4 C5 -0.7(7) .
C2 C3 C4 C42 -174.9(5) .
C3 C4 C5 C6 -1.7(7) .
C42 C4 C5 C6 172.3(4) .
C4 C5 C6 C1 3.3(7) .
C4 C5 C6 C7 -168.5(4) .
O2 C1 C6 C5 177.6(4) .
C2 C1 C6 C5 -2.3(7) .
O2 C1 C6 C7 -11.6(7) .
C2 C1 C6 C7 168.5(4) .
C5 C6 C7 N2 166.0(4) .
C1 C6 C7 N2 -5.4(7) .
C6 C7 N2 C8 -168.6(4) .
C6 C7 N2 Zn1 17.1(6) .
O2 Zn1 N2 C7 -12.6(4) .
Cl2 Zn1 N2 C7 112.9(3) .
Cl1 Zn1 N2 C7 -134.2(3) .
O2 Zn1 N2 C8 173.1(3) .
Cl2 Zn1 N2 C8 -61.4(3) .
Cl1 Zn1 N2 C8 51.5(3) .
C7 N2 C8 C9 127.2(5) .
Zn1 N2 C8 C9 -58.5(5) .
C7 N2 C8 C13 -56.0(6) .
Zn1 N2 C8 C13 118.3(4) .
C13 C8 C9 C10 2.5(7) .
N2 C8 C9 C10 179.5(4) .
C8 C9 C10 C11 -1.4(7) .
C8 C9 C10 C40 178.2(4) .
C9 C10 C11 C12 -1.3(7) .
C40 C10 C11 C12 179.2(4) .
C10 C11 C12 C13 2.6(7) .
C10 C11 C12 C37 -176.8(4) .
C14 O3 C13 C12 -0.4(6) .
C14 O3 C13 C8 -178.8(4) .
C11 C12 C13 O3 -179.7(4) .
C37 C12 C13 O3 -0.4(7) .
C11 C12 C13 C8 -1.4(6) .
C37 C12 C13 C8 178.0(4) .
C9 C8 C13 O3 177.4(4) .
N2 C8 C13 O3 0.6(6) .
C9 C8 C13 C12 -1.1(7) .
N2 C8 C13 C12 -177.9(4) .
C13 O3 C14 C15 -0.1(6) .
C13 O3 C14 C19 179.7(4) .
O3 C14 C15 C16 -179.9(4) .
C19 C14 C15 C16 0.3(7) .
O3 C14 C15 C37 1.3(7) .
C19 C14 C15 C37 -178.5(4) .
C14 C15 C16 C17 1.9(7) .
C37 C15 C16 C17 -179.3(4) .
C15 C16 C17 C18 -1.6(7) .
C15 C16 C17 C35 -179.6(5) .
C16 C17 C18 C19 -0.9(7) .
C35 C17 C18 C19 177.1(5) .
C17 C18 C19 C14 3.0(7) .
C17 C18 C19 N1 -179.4(4) .
C15 C14 C19 C18 -2.7(7) .
O3 C14 C19 C18 177.5(4) .
C15 C14 C19 N1 179.7(4) .
O3 C14 C19 N1 -0.1(6) .
C18 C19 N1 C34 121.2(5) .
C14 C19 N1 C34 -61.2(6) .
C18 C19 N1 Zn2 -68.3(5) .
C14 C19 N1 Zn2 109.2(4) .
O1 Zn2 N1 C34 -10.9(4) .
Cl4 Zn2 N1 C34 -132.6(3) .
Cl3 Zn2 N1 C34 116.1(3) .
O1 Zn2 N1 C19 178.8(3) .
Cl4 Zn2 N1 C19 57.0(4) .
Cl3 Zn2 N1 C19 -54.3(3) .
Zn2 O1 C20 C21 3.0(6) .
Zn2 O1 C20 C25 -175.7(3) .
O1 C20 C21 C22 -179.9(4) .
C25 C20 C21 C22 -1.3(7) .
O1 C20 C21 C34 -4.6(7) .
C25 C20 C21 C34 174.1(4) .
C20 C21 C22 C23 1.3(7) .
C34 C21 C22 C23 -174.4(4) .
C21 C22 C23 C24 -1.0(7) .
C21 C22 C23 C30 178.9(4) .
C22 C23 C24 C25 0.8(7) .
C30 C23 C24 C25 -179.1(5) .
C23 C24 C25 C20 -0.9(8) .
C23 C24 C25 C26 179.5(4) .
O1 C20 C25 C24 179.8(4) .
C21 C20 C25 C24 1.0(7) .
O1 C20 C25 C26 -0.6(7) .
C21 C20 C25 C26 -179.3(4) .
C24 C25 C26 C29 118.1(5) .
C20 C25 C26 C29 -61.5(6) .
C24 C25 C26 C27 -119.5(5) .
C20 C25 C26 C27 60.9(6) .
C24 C25 C26 C28 -1.1(7) .
C20 C25 C26 C28 179.3(4) .
C22 C23 C30 C32 -127.3(5) .
C24 C23 C30 C32 52.6(6) .
C22 C23 C30 C33 111.4(5) .
C24 C23 C30 C33 -68.7(6) .
C22 C23 C30 C31 -8.1(7) .
C24 C23 C30 C31 171.8(5) .
C19 N1 C34 C21 -176.6(4) .
Zn2 N1 C34 C21 12.8(7) .
C22 C21 C34 N1 170.9(5) .
C20 C21 C34 N1 -4.7(8) .
C16 C17 C35 C82 -178.3(10) .
C18 C17 C35 C82 3.8(12) .
C16 C17 C35 C64 -0.9(9) .
C18 C17 C35 C64 -178.8(7) .
C16 C17 C35 C70 -127.2(7) .
C18 C17 C35 C70 54.8(8) .
C16 C17 C35 C80 -55.4(13) .
C18 C17 C35 C80 126.7(12) .
C16 C17 C35 C36 116.2(7) .
C18 C17 C35 C36 -61.7(8) .
C16 C17 C35 C81 61.7(12) .
C18 C17 C35 C81 -116.3(11) .
C14 C15 C37 C39 -122.6(4) .
C16 C15 C37 C39 58.6(5) .
C14 C15 C37 C12 -1.8(6) .
C16 C15 C37 C12 179.4(4) .
C14 C15 C37 C38 117.4(5) .
C16 C15 C37 C38 -61.4(5) .
C11 C12 C37 C39 -59.2(5) .
C13 C12 C37 C39 121.5(4) .
C11 C12 C37 C15 -179.3(4) .
C13 C12 C37 C15 1.4(6) .
C11 C12 C37 C38 61.1(5) .
C13 C12 C37 C38 -118.3(4) .
C9 C10 C40 C65 -103.8(7) .
C11 C10 C40 C65 75.8(7) .
C9 C10 C40 C84 176.6(9) .
C11 C10 C40 C84 -3.8(10) .
C9 C10 C40 C71 17.5(9) .
C11 C10 C40 C71 -162.9(7) .
C9 C10 C40 C85 51.6(9) .
C11 C10 C40 C85 -128.8(8) .
C9 C10 C40 C41 138.4(6) .
C11 C10 C40 C41 -42.0(8) .
C9 C10 C40 C83 -68.4(9) .
C11 C10 C40 C83 111.1(9) .
C5 C4 C42 C43 20.4(6) .
C3 C4 C42 C43 -165.8(4) .
C5 C4 C42 C45 -97.5(5) .
C3 C4 C42 C45 76.3(5) .
C5 C4 C42 C44 143.3(5) .
C3 C4 C42 C44 -42.9(6) .
C3 C2 C46 C49 -121.6(5) .
C1 C2 C46 C49 56.5(6) .
C3 C2 C46 C47 -0.5(7) .
C1 C2 C46 C47 177.7(5) .
C3 C2 C46 C48 117.5(5) .
C1 C2 C46 C48 -64.3(6) .
C67 C50 O4 C66 -86.4(9) .
C67 C50 O4 Li1 84.2(7) .
C66 O4 Li1 O5 -74.6(10) .
C50 O4 Li1 O5 117.7(6) .
C66 O4 Li1 Cl3 158.0(8) .
C50 O4 Li1 Cl3 -9.6(6) .
C66 O4 Li1 Cl4 52.6(10) .
C50 O4 Li1 Cl4 -115.1(5) .
Zn2 Cl3 Li1 O4 -127.3(4) .
Zn2 Cl3 Li1 O5 103.5(4) .
Zn2 Cl3 Li1 Cl4 -7.67(19) .
Zn2 Cl4 Li1 O4 122.2(5) .
Zn2 Cl4 Li1 O5 -106.9(4) .
Zn2 Cl4 Li1 Cl3 7.69(19) .
O4 Li1 O5 C51 129.1(5) .
Cl3 Li1 O5 C51 -104.6(5) .
Cl4 Li1 O5 C51 -2.2(6) .
O4 Li1 O5 C54 -63.0(7) .
Cl3 Li1 O5 C54 63.3(6) .
Cl4 Li1 O5 C54 165.7(4) .
C54 O5 C51 C52 -84.6(6) .
Li1 O5 C51 C52 84.5(6) .
C51 O5 C54 C53 -179.1(5) .
Li1 O5 C54 C53 12.2(7) .
C56 C57 O6 C60 -168.7(7) .
C56 C57 O6 Li2 16.3(13) .
C57 O6 Li2 O7 117.4(9) .
C60 O6 Li2 O7 -57.6(6) .
C57 O6 Li2 Cl2 -9.9(11) .
C60 O6 Li2 Cl2 175.1(5) .
C57 O6 Li2 Cl1 -117.6(9) .
C60 O6 Li2 Cl1 67.4(5) .
C58 O7 Li2 O6 121.3(5) .
C61 O7 Li2 O6 -84.0(6) .
C58 O7 Li2 Cl2 -102.5(5) .
C61 O7 Li2 Cl2 52.2(6) .
C58 O7 Li2 Cl1 0.1(6) .
C61 O7 Li2 Cl1 154.8(5) .
Zn1 Cl2 Li2 O6 -115.4(5) .
Zn1 Cl2 Li2 O7 115.2(4) .
Zn1 Cl2 Li2 Cl1 -1.4(2) .
Zn1 Cl1 Li2 O6 128.3(4) .
Zn1 Cl1 Li2 O7 -108.4(4) .
Zn1 Cl1 Li2 Cl2 1.4(2) .
C61 O7 C58 C59 -77.7(7) .
Li2 O7 C58 C59 78.5(6) .
C57 O6 C60 C63 -80.2(9) .
Li2 O6 C60 C63 96.3(7) .
C58 O7 C61 C62 -174.6(5) .
Li2 O7 C61 C62 30.0(8) .
C50 O4 C66 C55 -171.1(8) .
Li1 O4 C66 C55 20.1(14) .
C68 C68 C69 C72 -169.8(9) 3_557
