#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/23/7012379.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_7012379
loop_
_publ_author_name
'Boss, Sally R.'
'Haigh, Robert'
'Linton, David J.'
'Schooler, Paul'
'Shields, Gregory P.'
'Wheatley, Andrew E. H.'
_publ_section_title
;
 New motifs in lithium zincate chemistry: a solid-state structural
 study of PhC(O)N(R)ZnR'2Li·2thf (R, R' = alkyl, aryl)
 and
 [PhC(O)N(Ph)Li·thf]·[PhC(O)N(Ph)Zn(But)2Li·thf]
;
_journal_issue                   5
_journal_name_full               'Dalton Transactions'
_journal_page_first              1001
_journal_paper_doi               10.1039/b210479b
_journal_year                    2003
_chemical_formula_sum            'C55 H92 Li2 N2 O6 Zn2'
_chemical_formula_weight         1021.93
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.626(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0541(3)
_cell_length_b                   17.0524(4)
_cell_length_c                   23.7500(5)
_cell_measurement_reflns_used    15262
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     6056.1(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            41988
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.8441
_exptl_absorpt_correction_T_min  0.7997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav Blessing (1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         13617
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0733P)²+4.3088P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1835
_reflns_number_gt                8302
_reflns_number_total             13617
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210479b.txt
_cod_data_source_block           aw0104
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7012379
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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 -0.61472(3) 0.23658(3) 0.458619(17) 0.06598(15) Uani 1 1 d . C .
Zn2 Zn 0.05894(3) 0.21675(3) 0.710359(17) 0.06552(15) Uani 1 1 d . B .
O1 O -0.36375(14) 0.26387(14) 0.55947(9) 0.0557(5) Uani 1 1 d . A .
O2 O -0.19211(14) 0.25620(13) 0.61109(8) 0.0539(5) Uani 1 1 d . A .
O3 O -0.30100(17) 0.34428(16) 0.69225(10) 0.0712(7) Uani 1 1 d . D .
O4 O -0.36833(17) 0.16809(16) 0.66645(11) 0.0730(7) Uani 1 1 d . D .
O5 O -0.187(2) 0.1847(16) 0.4944(18) 0.065(5) Uani 0.309(14) 1 d P A 1
O5' O -0.1938(11) 0.1599(8) 0.5016(7) 0.085(4) Uani 0.691(14) 1 d P A 4
O6 O -0.24628(18) 0.34196(18) 0.47870(10) 0.0824(8) Uani 1 1 d . . .
Li1 Li -0.3076(4) 0.2586(3) 0.6369(2) 0.0560(13) Uani 1 1 d . . .
Li2 Li -0.2487(4) 0.2565(4) 0.5337(2) 0.0605(14) Uani 1 1 d . A .
N1 N -0.48422(19) 0.22477(17) 0.49706(11) 0.0610(7) Uani 1 1 d . C .
N2 N -0.07448(18) 0.21160(17) 0.67325(11) 0.0614(7) Uani 1 1 d . B .
C1 C -0.4869(2) 0.3704(2) 0.60460(14) 0.0579(8) Uani 1 1 d . . .
H1A H -0.4309 0.3934 0.5996 0.069 Uiso 1 1 calc R . .
C2 C -0.5432(2) 0.4080(2) 0.63791(16) 0.0687(9) Uani 1 1 d . . .
H2A H -0.5263 0.4569 0.6551 0.082 Uiso 1 1 calc R . .
C3 C -0.6242(2) 0.3741(2) 0.64611(15) 0.0668(9) Uani 1 1 d . . .
H3A H -0.6629 0.3995 0.6692 0.080 Uiso 1 1 calc R . .
C4 C -0.6483(2) 0.3042(2) 0.62086(15) 0.0645(9) Uani 1 1 d . . .
H4A H -0.7039 0.2810 0.6267 0.077 Uiso 1 1 calc R . .
C5 C -0.5925(2) 0.2664(2) 0.58665(13) 0.0555(8) Uani 1 1 d . . .
H5A H -0.6102 0.2180 0.5690 0.067 Uiso 1 1 calc R . .
C6 C -0.5107(2) 0.29984(19) 0.57843(12) 0.0494(7) Uani 1 1 d . D .
C7 C -0.4479(2) 0.26005(19) 0.54246(13) 0.0515(7) Uani 1 1 d . . .
C8 C -0.4228(3) 0.1836(3) 0.46311(16) 0.0788(11) Uani 1 1 d . . .
H8A H -0.3854 0.1472 0.4874 0.118 Uiso 1 1 calc R D .
H8B H -0.3845 0.2220 0.4468 0.118 Uiso 1 1 calc R . .
H8C H -0.4574 0.1544 0.4326 0.118 Uiso 1 1 calc R . .
C9 C -0.6358(3) 0.3413(3) 0.4217(2) 0.0902(13) Uani 1 1 d . . .
C13 C -0.6814(3) 0.1343(2) 0.45803(18) 0.0804(11) Uani 1 1 d . . .
C14 C -0.7663(4) 0.1442(4) 0.4849(3) 0.143(2) Uani 1 1 d . C .
H14A H -0.8015 0.0958 0.4803 0.214 Uiso 1 1 calc R . .
H14B H -0.8011 0.1877 0.4665 0.214 Uiso 1 1 calc R . .
H14C H -0.7518 0.1556 0.5253 0.214 Uiso 1 1 calc R . .
C15 C -0.6267(4) 0.0693(3) 0.4874(3) 0.126(2) Uani 1 1 d . C .
H15A H -0.6595 0.0198 0.4820 0.189 Uiso 1 1 calc R . .
H15B H -0.6152 0.0809 0.5280 0.189 Uiso 1 1 calc R . .
H15C H -0.5697 0.0649 0.4715 0.189 Uiso 1 1 calc R . .
C16 C -0.7062(4) 0.1121(4) 0.3975(2) 0.136(2) Uani 1 1 d . C .
H16A H -0.7450 0.0658 0.3955 0.204 Uiso 1 1 calc R . .
H16B H -0.6519 0.1001 0.3800 0.204 Uiso 1 1 calc R . .
H16C H -0.7379 0.1557 0.3772 0.204 Uiso 1 1 calc R . .
C17 C -0.0660(3) 0.3658(2) 0.57410(16) 0.0775(11) Uani 1 1 d . . .
H17A H -0.1217 0.3887 0.5802 0.093 Uiso 1 1 calc R . .
C18 C -0.0082(4) 0.4068(3) 0.5442(2) 0.1055(16) Uani 1 1 d . . .
H18A H -0.0231 0.4580 0.5304 0.127 Uiso 1 1 calc R . .
C19 C 0.0703(4) 0.3730(4) 0.5347(2) 0.1079(17) Uani 1 1 d . . .
H19A H 0.1098 0.4014 0.5138 0.129 Uiso 1 1 calc R . .
C20 C 0.0946(3) 0.3005(4) 0.55393(18) 0.0893(14) Uani 1 1 d . . .
H20A H 0.1499 0.2785 0.5464 0.107 Uiso 1 1 calc R . .
C21 C 0.0360(3) 0.2579(3) 0.58559(15) 0.0736(10) Uani 1 1 d . . .
H21A H 0.0519 0.2070 0.5996 0.088 Uiso 1 1 calc R . .
C22 C -0.0443(2) 0.2914(2) 0.59565(13) 0.0569(8) Uani 1 1 d . D .
C23 C -0.1086(2) 0.24976(19) 0.62881(12) 0.0513(7) Uani 1 1 d . . .
C24 C -0.1385(3) 0.1699(3) 0.70488(17) 0.0840(12) Uani 1 1 d . . .
H24A H -0.1744 0.1339 0.6793 0.126 Uiso 1 1 calc R D .
H24B H -0.1779 0.2079 0.7205 0.126 Uiso 1 1 calc R . .
H24C H -0.1058 0.1400 0.7359 0.126 Uiso 1 1 calc R . .
C25 C 0.1182(3) 0.1114(3) 0.7059(2) 0.0886(13) Uani 1 1 d . . .
C26 C 0.2046(4) 0.1164(4) 0.6788(3) 0.149(3) Uani 1 1 d . . .
H26A H 0.2319 0.0643 0.6784 0.223 Uiso 1 1 calc R . .
H26B H 0.2460 0.1525 0.7007 0.223 Uiso 1 1 calc R . .
H26C H 0.1918 0.1358 0.6398 0.223 Uiso 1 1 calc R . .
C27 C 0.1388(6) 0.0819(5) 0.7658(3) 0.198(4) Uani 1 1 d . . .
H27A H 0.1702 0.0316 0.7656 0.297 Uiso 1 1 calc R . .
H27B H 0.0829 0.0749 0.7827 0.297 Uiso 1 1 calc R . .
H27C H 0.1768 0.1201 0.7881 0.297 Uiso 1 1 calc R . .
C28 C 0.0580(5) 0.0525(4) 0.6728(4) 0.175(3) Uani 1 1 d . . .
H28A H 0.0897 0.0026 0.6710 0.263 Uiso 1 1 calc R . .
H28B H 0.0410 0.0722 0.6343 0.263 Uiso 1 1 calc R . .
H28C H 0.0041 0.0445 0.6916 0.263 Uiso 1 1 calc R . .
C29 C 0.0859(3) 0.3205(3) 0.74847(16) 0.0742(10) Uani 1 1 d . . .
C30 C 0.1497(7) 0.3650(6) 0.7150(4) 0.114(3) Uani 0.795(18) 1 d P B 1
H30A H 0.1683 0.4136 0.7349 0.172 Uiso 0.795(18) 1 calc PR B 1
H30B H 0.1195 0.3775 0.6773 0.172 Uiso 0.795(18) 1 calc PR B 1
H30C H 0.2024 0.3325 0.7111 0.172 Uiso 0.795(18) 1 calc PR B 1
C31 C 0.1346(7) 0.3058(6) 0.8069(3) 0.116(3) Uani 0.795(18) 1 d P B 1
H31A H 0.1533 0.3560 0.8246 0.174 Uiso 0.795(18) 1 calc PR B 1
H31B H 0.1874 0.2732 0.8037 0.174 Uiso 0.795(18) 1 calc PR B 1
H31C H 0.0946 0.2788 0.8303 0.174 Uiso 0.795(18) 1 calc PR B 1
C32 C 0.0018(5) 0.3648(6) 0.7528(6) 0.133(5) Uani 0.795(18) 1 d P B 1
H32A H 0.0145 0.4098 0.7781 0.200 Uiso 0.795(18) 1 calc PR B 1
H32B H -0.0418 0.3304 0.7681 0.200 Uiso 0.795(18) 1 calc PR B 1
H32C H -0.0227 0.3833 0.7152 0.200 Uiso 0.795(18) 1 calc PR B 1
C30' C 0.079(4) 0.3944(14) 0.7123(11) 0.13(2) Uani 0.205(18) 1 d P B 3
H30D H 0.0951 0.4401 0.7363 0.197 Uiso 0.205(18) 1 calc PR B 3
H30E H 0.0180 0.4002 0.6938 0.197 Uiso 0.205(18) 1 calc PR B 3
H30F H 0.1206 0.3904 0.6833 0.197 Uiso 0.205(18) 1 calc PR B 3
C31' C 0.182(3) 0.331(2) 0.779(2) 0.14(2) Uani 0.205(18) 1 d P B 3
H31D H 0.1873 0.3834 0.7965 0.213 Uiso 0.205(18) 1 calc PR B 3
H31E H 0.2253 0.3258 0.7518 0.213 Uiso 0.205(18) 1 calc PR B 3
H31F H 0.1933 0.2911 0.8087 0.213 Uiso 0.205(18) 1 calc PR B 3
C32' C 0.004(3) 0.334(2) 0.7926(16) 0.148(17) Uani 0.205(18) 1 d P B 3
H32D H 0.0145 0.3834 0.8131 0.221 Uiso 0.205(18) 1 calc PR B 3
H32E H 0.0063 0.2904 0.8199 0.221 Uiso 0.205(18) 1 calc PR B 3
H32F H -0.0545 0.3349 0.7701 0.221 Uiso 0.205(18) 1 calc PR B 3
C33 C -0.1131(11) 0.1802(10) 0.4597(7) 0.076(5) Uani 0.309(14) 1 d P A 1
H33A H -0.0757 0.2278 0.4659 0.091 Uiso 0.309(14) 1 calc PR A 1
H33B H -0.1373 0.1783 0.4192 0.091 Uiso 0.309(14) 1 calc PR A 1
C34 C -0.0573(13) 0.1104(10) 0.4737(8) 0.085(6) Uani 0.309(14) 1 d P A 1
H34A H -0.0199 0.0977 0.4433 0.102 Uiso 0.309(14) 1 calc PR A 1
H34B H -0.0187 0.1169 0.5101 0.102 Uiso 0.309(14) 1 calc PR A 1
C35 C -0.125(3) 0.053(3) 0.4779(19) 0.19(3) Uani 0.309(14) 1 d P A 1
H35A H -0.0997 0.0038 0.4953 0.232 Uiso 0.309(14) 1 calc PR A 1
H35B H -0.1577 0.0408 0.4403 0.232 Uiso 0.309(14) 1 calc PR A 1
C36 C -0.189(2) 0.097(3) 0.5188(17) 0.120(14) Uani 0.309(14) 1 d P A 1
H36A H -0.2507 0.0750 0.5143 0.144 Uiso 0.309(14) 1 calc PR A 1
H36B H -0.1643 0.0942 0.5592 0.144 Uiso 0.309(14) 1 calc PR A 1
C33' C -0.1879(14) 0.1461(9) 0.4428(4) 0.191(8) Uani 0.691(14) 1 d P A 4
H33C H -0.1529 0.1877 0.4263 0.229 Uiso 0.691(14) 1 calc PR A 4
H33D H -0.2479 0.1428 0.4210 0.229 Uiso 0.691(14) 1 calc PR A 4
C34' C -0.142(2) 0.0708(16) 0.4440(9) 0.289(18) Uani 0.691(14) 1 d P A 4
H34C H -0.0962 0.0703 0.4171 0.347 Uiso 0.691(14) 1 calc PR A 4
H34D H -0.1844 0.0273 0.4345 0.347 Uiso 0.691(14) 1 calc PR A 4
C35' C -0.0929(7) 0.0631(7) 0.5120(6) 0.118(4) Uani 0.691(14) 1 d P A 4
H35C H -0.0875 0.0080 0.5252 0.141 Uiso 0.691(14) 1 calc PR A 4
H35D H -0.0339 0.0894 0.5181 0.141 Uiso 0.691(14) 1 calc PR A 4
C36' C -0.1564(9) 0.1024(9) 0.5347(7) 0.093(4) Uani 0.691(14) 1 d P A 4
H36C H -0.1302 0.1253 0.5712 0.111 Uiso 0.691(14) 1 calc PR A 4
H36D H -0.2036 0.0651 0.5429 0.111 Uiso 0.691(14) 1 calc PR A 4
C37 C -0.2462(3) 0.4122(3) 0.68485(19) 0.0900(12) Uani 1 1 d . . .
H37A H -0.2701 0.4416 0.6504 0.108 Uiso 1 1 calc R D .
H37B H -0.1841 0.3960 0.6808 0.108 Uiso 1 1 calc R . .
C38 C -0.2481(4) 0.4617(3) 0.7357(2) 0.1076(16) Uani 1 1 d . D .
H38A H -0.1974 0.4493 0.7647 0.129 Uiso 1 1 calc R . .
H38B H -0.2458 0.5181 0.7260 0.129 Uiso 1 1 calc R . .
C39 C -0.3341(4) 0.4418(3) 0.7562(2) 0.1180(19) Uani 1 1 d . . .
H39A H -0.3834 0.4734 0.7365 0.142 Uiso 1 1 calc R D .
H39B H -0.3316 0.4506 0.7975 0.142 Uiso 1 1 calc R . .
C40 C -0.3465(3) 0.3553(3) 0.74197(17) 0.0959(14) Uani 1 1 d . D .
H40A H -0.3195 0.3221 0.7737 0.115 Uiso 1 1 calc R . .
H40B H -0.4107 0.3421 0.7338 0.115 Uiso 1 1 calc R . .
C11 C -0.7097(11) 0.3808(7) 0.4529(5) 0.157(7) Uani 0.611(14) 1 d PD C 1
H11A H -0.7313 0.4282 0.4324 0.236 Uiso 0.611(14) 1 calc PR C 1
H11B H -0.6848 0.3948 0.4916 0.236 Uiso 0.611(14) 1 calc PR C 1
H11C H -0.7596 0.3442 0.4544 0.236 Uiso 0.611(14) 1 calc PR C 1
C12 C -0.6870(9) 0.3268(7) 0.3618(3) 0.127(5) Uani 0.611(14) 1 d PD C 1
H12A H -0.7138 0.3761 0.3470 0.190 Uiso 0.611(14) 1 calc PR C 1
H12B H -0.7342 0.2879 0.3646 0.190 Uiso 0.611(14) 1 calc PR C 1
H12C H -0.6453 0.3074 0.3363 0.190 Uiso 0.611(14) 1 calc PR C 1
C10 C -0.5631(10) 0.3849(11) 0.4214(8) 0.27(2) Uani 0.611(14) 1 d PD C 1
H10A H -0.5489 0.3907 0.3824 0.405 Uiso 0.611(14) 1 calc PR C 1
H10B H -0.5129 0.3595 0.4444 0.405 Uiso 0.611(14) 1 calc PR C 1
H10C H -0.5736 0.4367 0.4372 0.405 Uiso 0.611(14) 1 calc PR C 1
C10' C -0.5754(18) 0.4125(12) 0.4553(10) 0.098(5) Uani 0.389(14) 1 d P C 5
H10D H -0.5855 0.4616 0.4341 0.147 Uiso 0.389(14) 1 calc PR C 5
H10E H -0.5118 0.3987 0.4582 0.147 Uiso 0.389(14) 1 calc PR C 5
H10F H -0.5933 0.4191 0.4934 0.147 Uiso 0.389(14) 1 calc PR C 5
C12' C -0.5701(19) 0.3444(12) 0.3687(6) 0.144(10) Uani 0.389(14) 1 d P C 5
H12D H -0.5769 0.3954 0.3496 0.216 Uiso 0.389(14) 1 calc PR C 5
H12E H -0.5878 0.3026 0.3414 0.216 Uiso 0.389(14) 1 calc PR C 5
H12F H -0.5076 0.3371 0.3843 0.216 Uiso 0.389(14) 1 calc PR C 5
C11' C -0.7230(10) 0.3673(14) 0.4089(16) 0.20(2) Uani 0.389(14) 1 d P C 5
H11D H -0.7378 0.3695 0.3676 0.298 Uiso 0.389(14) 1 calc PR C 5
H11E H -0.7289 0.4197 0.4249 0.298 Uiso 0.389(14) 1 calc PR C 5
H11F H -0.7638 0.3311 0.4249 0.298 Uiso 0.389(14) 1 calc PR C 5
C1T C -0.4601(5) 0.2270(6) 0.8691(3) 0.120(2) Uani 1 1 d G . .
H1TA H -0.4101 0.2208 0.8971 0.144 Uiso 1 1 calc R . .
C2T C -0.4839(6) 0.3008(6) 0.8525(4) 0.158(3) Uani 1 1 d G . .
H2TA H -0.4516 0.3454 0.8678 0.189 Uiso 1 1 calc R . .
C3T C -0.5594(7) 0.3084(6) 0.8114(4) 0.149(3) Uani 1 1 d G . .
H3TA H -0.5790 0.3589 0.7984 0.179 Uiso 1 1 calc R . .
C4T C -0.6040(6) 0.2431(8) 0.7904(3) 0.154(3) Uani 1 1 d G . .
H4TA H -0.6542 0.2491 0.7626 0.185 Uiso 1 1 calc R . .
C5T C -0.5795(4) 0.1710(6) 0.8077(2) 0.136(3) Uani 1 1 d G . .
H5TA H -0.6124 0.1265 0.7931 0.163 Uiso 1 1 calc R . .
C6T C -0.5027(5) 0.1621(5) 0.8484(3) 0.1176(19) Uani 1 1 d G . .
C7T C -0.4729(6) 0.0848(5) 0.8661(3) 0.177(3) Uani 1 1 d . . .
H7TA H -0.5129 0.0455 0.8465 0.266 Uiso 1 1 calc R . .
H7TB H -0.4736 0.0796 0.9071 0.266 Uiso 1 1 calc R . .
H7TC H -0.4119 0.0765 0.8566 0.266 Uiso 1 1 calc R . .
C41 C -0.3729(3) 0.0978(3) 0.6342(2) 0.0951(14) Uani 1 1 d . . .
H41A H -0.3249 0.0613 0.6494 0.114 Uiso 1 1 calc R D .
H41B H -0.3656 0.1094 0.5941 0.114 Uiso 1 1 calc R . .
C44 C -0.4346(3) 0.1652(3) 0.7041(2) 0.1024(16) Uani 1 1 d . . .
H44A H -0.4709 0.2138 0.7013 0.123 Uiso 1 1 calc R D .
H44B H -0.4067 0.1594 0.7438 0.123 Uiso 1 1 calc R . .
C42 C -0.4601(4) 0.0629(4) 0.6382(3) 0.1206(18) Uani 1 1 d . D .
H42A H -0.5016 0.0752 0.6039 0.145 Uiso 1 1 calc R . .
H42B H -0.4549 0.0053 0.6419 0.145 Uiso 1 1 calc R . .
C43 C -0.4916(5) 0.0955(4) 0.6866(3) 0.141(2) Uani 1 1 d . D .
H43A H -0.4876 0.0564 0.7176 0.169 Uiso 1 1 calc R . .
H43B H -0.5549 0.1116 0.6779 0.169 Uiso 1 1 calc R . .
C45 C -0.2989(16) 0.4112(11) 0.4896(10) 0.108(5) Uani 0.63(3) 1 d P D 1
H45A H -0.2677 0.4449 0.5196 0.130 Uiso 0.63(3) 1 calc PR D 1
H45B H -0.3588 0.3970 0.4999 0.130 Uiso 0.63(3) 1 calc PR D 1
C46 C -0.3046(12) 0.4513(13) 0.4293(8) 0.131(6) Uani 0.63(3) 1 d P D 1
H46A H -0.3515 0.4269 0.4023 0.157 Uiso 0.63(3) 1 calc PR D 1
H46B H -0.3162 0.5083 0.4316 0.157 Uiso 0.63(3) 1 calc PR D 1
C45' C -0.303(2) 0.405(2) 0.473(2) 0.135(15) Uani 0.37(3) 1 d P D 3
H45C H -0.3224 0.4179 0.5099 0.162 Uiso 0.37(3) 1 calc PR D 3
H45D H -0.3568 0.3904 0.4467 0.162 Uiso 0.37(3) 1 calc PR D 3
C46' C -0.263(3) 0.4704(17) 0.4512(17) 0.125(12) Uani 0.37(3) 1 d P D 3
H46C H -0.3086 0.5066 0.4319 0.150 Uiso 0.37(3) 1 calc PR D 3
H46D H -0.2256 0.4992 0.4813 0.150 Uiso 0.37(3) 1 calc PR D 3
C47 C -0.2125(5) 0.4352(4) 0.4132(3) 0.140(2) Uani 1 1 d . . .
H47A H -0.2103 0.4425 0.3720 0.168 Uiso 0.63(3) 1 calc PR D 1
H47B H -0.1671 0.4693 0.4344 0.168 Uiso 0.63(3) 1 calc PR D 1
H47C H -0.2514 0.4389 0.3768 0.168 Uiso 0.37(3) 1 d PR D 2
H47D H -0.1542 0.4596 0.4082 0.168 Uiso 0.37(3) 1 d PR D 2
C48 C -0.1991(4) 0.3518(3) 0.42972(19) 0.1068(16) Uani 1 1 d . D .
H48A H -0.2239 0.3167 0.3986 0.128 Uiso 1 1 calc R . .
H48B H -0.1347 0.3401 0.4392 0.128 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'
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
_geom_angle_publ_flag
C9 Zn1 C13 135.88(19) . . ?
C9 Zn1 N1 111.92(17) . . ?
C13 Zn1 N1 111.39(15) . . ?
C29 Zn2 C25 137.89(18) . . ?
C29 Zn2 N2 111.12(14) . . ?
C25 Zn2 N2 110.41(16) . . ?
C7 O1 Li2 142.6(3) . . ?
C7 O1 Li1 127.0(2) . . ?
Li2 O1 Li1 89.3(2) . . ?
C23 O2 Li1 142.2(2) . . ?
C23 O2 Li2 128.3(2) . . ?
Li1 O2 Li2 89.3(2) . . ?
C40 O3 C37 109.1(3) . . ?
C40 O3 Li1 130.7(3) . . ?
C37 O3 Li1 120.1(3) . . ?
C44 O4 C41 108.5(3) . . ?
C44 O4 Li1 130.1(3) . . ?
C41 O4 Li1 117.8(3) . . ?
C33 O5 C36 102(2) . . ?
C33 O5 Li2 141.1(17) . . ?
C36 O5 Li2 114(2) . . ?
C36' O5' C33' 112.5(14) . . ?
C36' O5' Li2 122.4(14) . . ?
C33' O5' Li2 125.1(9) . . ?
C45' O6 C48 100.5(16) . . ?
C45' O6 C45 17(2) . . ?
C48 O6 C45 112.1(8) . . ?
C45' O6 Li2 126.4(16) . . ?
C48 O6 Li2 132.3(3) . . ?
C45 O6 Li2 115.5(8) . . ?
O2 Li1 O1 90.5(2) . . ?
O2 Li1 O3 104.7(3) . . ?
O1 Li1 O3 125.8(3) . . ?
O2 Li1 O4 125.2(3) . . ?
O1 Li1 O4 101.9(3) . . ?
O3 Li1 O4 109.7(3) . . ?
O2 Li1 Li2 45.72(17) . . ?
O1 Li1 Li2 44.87(17) . . ?
O3 Li1 Li2 128.4(3) . . ?
O4 Li1 Li2 121.9(3) . . ?
O5 Li2 O1 137.1(10) . . ?
O5 Li2 O2 106.6(13) . . ?
O1 Li2 O2 90.7(2) . . ?
O5 Li2 O6 96.1(8) . . ?
O1 Li2 O6 104.6(3) . . ?
O2 Li2 O6 126.5(4) . . ?
O5 Li2 O5' 12.9(9) . . ?
O1 Li2 O5' 126.8(6) . . ?
O2 Li2 O5' 101.6(5) . . ?
O6 Li2 O5' 108.2(5) . . ?
O5 Li2 Li1 134.6(9) . . ?
O1 Li2 Li1 45.79(17) . . ?
O2 Li2 Li1 44.99(17) . . ?
O6 Li2 Li1 128.9(3) . . ?
O5' Li2 Li1 122.8(5) . . ?
C7 N1 C8 116.4(3) . . ?
C7 N1 Zn1 127.3(2) . . ?
C8 N1 Zn1 115.3(2) . . ?
C23 N2 C24 115.9(3) . . ?
C23 N2 Zn2 126.3(2) . . ?
C24 N2 Zn2 117.2(2) . . ?
C2 C1 C6 121.2(3) . . ?
C1 C2 C3 119.7(3) . . ?
C4 C3 C2 119.8(3) . . ?
C3 C4 C5 120.9(3) . . ?
C6 C5 C4 119.7(3) . . ?
C1 C6 C5 118.7(3) . . ?
C1 C6 C7 120.0(3) . . ?
C5 C6 C7 121.2(3) . . ?
O1 C7 N1 126.1(3) . . ?
O1 C7 C6 117.3(3) . . ?
N1 C7 C6 116.6(3) . . ?
C10 C9 C11' 125.6(12) . . ?
C10 C9 C12 114.0(8) . . ?
C11' C9 C12 59.5(15) . . ?
C10 C9 C11 113.4(8) . . ?
C11' C9 C11 42.0(15) . . ?
C12 C9 C11 101.3(6) . . ?
C10 C9 C10' 35.6(13) . . ?
C11' C9 C10' 108.9(16) . . ?
C12 C9 C10' 137.7(10) . . ?
C11 C9 C10' 80.7(11) . . ?
C10 C9 C12' 54.7(11) . . ?
C11' C9 C12' 116.5(16) . . ?
C12 C9 C12' 66.1(8) . . ?
C11 C9 C12' 148.4(9) . . ?
C10' C9 C12' 90.0(10) . . ?
C10 C9 Zn1 114.5(8) . . ?
C11' C9 Zn1 118.7(8) . . ?
C12 C9 Zn1 107.2(5) . . ?
C11 C9 Zn1 105.2(5) . . ?
C10' C9 Zn1 113.0(9) . . ?
C12' C9 Zn1 106.1(8) . . ?
C16 C13 C14 107.9(5) . . ?
C16 C13 C15 108.8(4) . . ?
C14 C13 C15 109.4(5) . . ?
C16 C13 Zn1 107.2(4) . . ?
C14 C13 Zn1 110.4(3) . . ?
C15 C13 Zn1 113.0(3) . . ?
C18 C17 C22 121.1(4) . . ?
C19 C18 C17 119.0(5) . . ?
C20 C19 C18 122.6(4) . . ?
C19 C20 C21 119.0(4) . . ?
C22 C21 C20 119.2(4) . . ?
C21 C22 C17 119.1(3) . . ?
C21 C22 C23 121.8(3) . . ?
C17 C22 C23 119.1(3) . . ?
O2 C23 N2 126.3(3) . . ?
O2 C23 C22 117.1(3) . . ?
N2 C23 C22 116.6(3) . . ?
C27 C25 C28 108.4(6) . . ?
C27 C25 C26 109.0(5) . . ?
C28 C25 C26 108.0(5) . . ?
C27 C25 Zn2 107.0(4) . . ?
C28 C25 Zn2 112.2(3) . . ?
C26 C25 Zn2 112.2(3) . . ?
C32 C29 C31 110.2(6) . . ?
C32 C29 C30 112.1(6) . . ?
C31 C29 C30 107.2(5) . . ?
C32 C29 C30' 68(2) . . ?
C31 C29 C30' 130.4(10) . . ?
C30 C29 C30' 45(2) . . ?
C32 C29 C31' 131.3(16) . . ?
C31 C29 C31' 42(2) . . ?
C30 C29 C31' 65(2) . . ?
C30' C29 C31' 100(2) . . ?
C32 C29 C32' 38.5(13) . . ?
C31 C29 C32' 76.5(15) . . ?
C30 C29 C32' 142.5(12) . . ?
C30' C29 C32' 103(2) . . ?
C31' C29 C32' 113(2) . . ?
C32 C29 Zn2 110.4(4) . . ?
C31 C29 Zn2 108.6(5) . . ?
C30 C29 Zn2 108.2(4) . . ?
C30' C29 Zn2 118.5(8) . . ?
C31' C29 Zn2 116.4(13) . . ?
C32' C29 Zn2 105.6(12) . . ?
O5 C33 C34 111.5(16) . . ?
C35 C34 C33 100.3(19) . . ?
C34 C35 C36 102(3) . . ?
O5 C36 C35 100(3) . . ?
O5' C33' C34' 102.0(11) . . ?
C33' C34' C35' 103.9(13) . . ?
C36' C35' C34' 95.4(12) . . ?
C35' C36' O5' 113.8(16) . . ?
O3 C37 C38 107.0(4) . . ?
C39 C38 C37 103.8(4) . . ?
C38 C39 C40 104.0(4) . . ?
O3 C40 C39 104.5(4) . . ?
C2T C1T C6T 124.0(8) . . ?
C3T C2T C1T 116.7(9) . . ?
C2T C3T C4T 120.0(10) . . ?
C5T C4T C3T 122.2(10) . . ?
C4T C5T C6T 118.7(9) . . ?
C5T C6T C1T 118.4(7) . . ?
C5T C6T C7T 119.8(9) . . ?
C1T C6T C7T 121.9(8) . . ?
O4 C41 C42 107.4(4) . . ?
O4 C44 C43 105.9(4) . . ?
C43 C42 C41 106.4(5) . . ?
C42 C43 C44 107.8(4) . . ?
O6 C45 C46 99.3(16) . . ?
C47 C46 C45 101.3(12) . . ?
O6 C45' C46' 112(3) . . ?
C47 C46' C45' 100(3) . . ?
C46' C47 C48 108.2(11) . . ?
C46' C47 C46 33.0(19) . . ?
C48 C47 C46 102.0(9) . . ?
O6 C48 C47 105.1(4) . . ?
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
Zn1 C9 1.999(4) . ?
Zn1 C13 2.011(4) . ?
Zn1 N1 2.078(3) . ?
Zn2 C29 2.007(4) . ?
Zn2 C25 2.014(4) . ?
Zn2 N2 2.100(3) . ?
O1 C7 1.286(4) . ?
O1 Li2 1.906(6) . ?
O1 Li1 1.936(6) . ?
O2 C23 1.283(4) . ?
O2 Li1 1.910(6) . ?
O2 Li2 1.934(6) . ?
O3 C40 1.444(4) . ?
O3 C37 1.445(5) . ?
O3 Li1 1.960(6) . ?
O4 C44 1.416(4) . ?
O4 C41 1.420(5) . ?
O4 Li1 1.963(6) . ?
O5 C33 1.46(4) . ?
O5 C36 1.61(5) . ?
O5 Li2 1.85(4) . ?
O5' C36' 1.34(2) . ?
O5' C33' 1.43(2) . ?
O5' Li2 2.031(16) . ?
O6 C45' 1.37(3) . ?
O6 C48 1.441(4) . ?
O6 C45 1.463(19) . ?
O6 Li2 1.961(6) . ?
Li1 Li2 2.701(7) . ?
N1 C7 1.299(4) . ?
N1 C8 1.473(4) . ?
N2 C23 1.295(4) . ?
N2 C24 1.472(4) . ?
C1 C2 1.382(5) . ?
C1 C6 1.382(5) . ?
C2 C3 1.383(5) . ?
C3 C4 1.364(5) . ?
C4 C5 1.392(5) . ?
C5 C6 1.391(4) . ?
C6 C7 1.506(4) . ?
C9 C10 1.323(15) . ?
C9 C11' 1.385(16) . ?
C9 C12 1.557(11) . ?
C9 C11 1.559(14) . ?
C9 C10' 1.66(2) . ?
C9 C12' 1.689(19) . ?
C13 C16 1.493(6) . ?
C13 C14 1.503(7) . ?
C13 C15 1.504(6) . ?
C17 C18 1.376(6) . ?
C17 C22 1.393(5) . ?
C18 C19 1.357(7) . ?
C19 C20 1.353(7) . ?
C20 C21 1.423(6) . ?
C21 C22 1.383(5) . ?
C22 C23 1.496(4) . ?
C25 C27 1.508(7) . ?
C25 C28 1.511(8) . ?
C25 C26 1.519(7) . ?
C29 C32 1.489(8) . ?
C29 C31 1.513(8) . ?
C29 C30 1.519(8) . ?
C29 C30' 1.52(2) . ?
C29 C31' 1.55(3) . ?
C29 C32' 1.72(3) . ?
C33 C34 1.47(2) . ?
C34 C35 1.43(6) . ?
C35 C36 1.63(4) . ?
C33' C34' 1.46(2) . ?
C34' C35' 1.70(3) . ?
C35' C36' 1.332(18) . ?
C37 C38 1.477(6) . ?
C38 C39 1.474(7) . ?
C39 C40 1.520(7) . ?
C1T C2T 1.355(10) . ?
C1T C6T 1.345(9) . ?
C2T C3T 1.416(11) . ?
C3T C4T 1.364(11) . ?
C4T C5T 1.334(11) . ?
C5T C6T 1.427(9) . ?
C6T C7T 1.440(9) . ?
C41 C42 1.454(6) . ?
C44 C43 1.497(7) . ?
C42 C43 1.408(7) . ?
C45 C46 1.58(2) . ?
C46 C47 1.506(17) . ?
C45' C46' 1.39(5) . ?
C46' C47 1.39(2) . ?
C47 C48 1.482(8) . ?
