#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:41:02 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180049 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/43/7034337.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_7034337
loop_
_publ_author_name
'Naktode, Kishor'
'Bhattacharjee, Jayeeta'
'Nayek, Hari Pada'
'Panda, Tarun K.'
_publ_section_title
;
 Imidazol-2-ylidene-N'-phenylureate ligands in alkali and alkaline earth
 metal coordination spheres - heterocubane core to polymeric structural
 motif formation.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7458
_journal_page_last               7469
_journal_paper_doi               10.1039/c5dt00490j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C66 H98 Li2 N8 O4, 2(C18 H26 N4 O)'
_chemical_formula_sum            'C102 H150 Li2 N16 O6'
_chemical_formula_weight         1710.26
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-03-02 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.678(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.8744(6)
_cell_length_b                   14.2505(6)
_cell_length_c                   23.1944(13)
_cell_measurement_reflns_used    6473
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      70.8318
_cell_measurement_theta_min      3.0979
_cell_volume                     5068.1(4)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_collection
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22833
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.994
_diffrn_reflns_theta_min         3.101
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_description       needle
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         9435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0826
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0071P)²+21.8065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2408
_refine_ls_wR_factor_ref         0.2410
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6652
_reflns_number_total             9435
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt00490j2.cif
_cod_data_source_block           3a
_cod_depositor_comments
'Adding full bibliography for 7034333--7034339.cif.'
_cod_database_code               7034337
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Li1 Li 0.5806(5) 0.7453(7) 0.2643(4) 0.039(2) Uani 1 1 d . .
N1 N 0.8736(3) 0.7385(3) 0.3996(2) 0.0370(10) Uani 1 1 d . .
N2 N 0.8631(3) 0.5861(3) 0.38540(19) 0.0352(10) Uani 1 1 d . .
N3 N 0.8323(3) 0.6779(3) 0.29175(19) 0.0333(9) Uani 1 1 d . .
N4 N 0.7314(3) 0.7045(3) 0.1893(2) 0.0394(11) Uani 1 1 d . .
H8 H 0.6779 0.7186 0.1658 0.047 Uiso 1 1 d R U
N5 N 0.2201(3) 0.7525(3) 0.89444(19) 0.0333(9) Uani 1 1 d . .
N6 N 0.2133(3) 0.9050(3) 0.9037(2) 0.0347(10) Uani 1 1 d . .
N7 N 0.0826(3) 0.8308(3) 0.82937(19) 0.0349(10) Uani 1 1 d . .
N8 N -0.0624(3) 0.8260(3) 0.8072(2) 0.0374(10) Uani 1 1 d . .
H4 H -0.0687 0.8328 0.7687 0.045 Uiso 1 1 d R U
O1 O 0.6892(2) 0.7159(3) 0.26946(17) 0.0417(9) Uani 1 1 d . .
O2 O 0.5194(2) 0.7541(3) 0.31492(16) 0.0377(8) Uani 1 1 d . .
O3 O 0.0384(2) 0.7972(3) 0.90885(16) 0.0422(9) Uani 1 1 d . .
C1 C 0.8515(3) 0.6699(4) 0.3546(2) 0.0327(11) Uani 1 1 d . .
C2 C 0.8982(4) 0.6963(4) 0.4584(2) 0.0449(14) Uani 1 1 d . .
H50 H 0.9158 0.7271 0.4972 0.054 Uiso 1 1 calc R U
C3 C 0.8922(4) 0.6038(4) 0.4495(3) 0.0480(15) Uani 1 1 d . .
H48 H 0.9053 0.5587 0.4811 0.058 Uiso 1 1 calc R U
C4 C 0.8561(4) 0.4900(4) 0.3571(3) 0.0424(13) Uani 1 1 d . .
C5 C 0.7720(4) 0.4803(4) 0.2967(3) 0.0485(15) Uani 1 1 d . .
H30A H 0.7768 0.5161 0.2632 0.073 Uiso 1 1 calc R U
H30B H 0.7238 0.5033 0.3043 0.073 Uiso 1 1 calc R U
H30C H 0.7625 0.4155 0.2845 0.073 Uiso 1 1 calc R U
C6 C 0.9357(4) 0.4750(5) 0.3429(3) 0.0625(19) Uani 1 1 d . .
H58A H 0.9878 0.4836 0.3811 0.094 Uiso 1 1 calc R U
H58B H 0.9347 0.5195 0.3116 0.094 Uiso 1 1 calc R U
H58C H 0.9346 0.4125 0.3272 0.094 Uiso 1 1 calc R U
C7 C 0.8538(6) 0.4187(5) 0.4053(3) 0.074(2) Uani 1 1 d . .
H63A H 0.8081 0.4347 0.4178 0.111 Uiso 1 1 calc R U
H63B H 0.9088 0.4191 0.4418 0.111 Uiso 1 1 calc R U
H63C H 0.8432 0.3573 0.3866 0.111 Uiso 1 1 calc R U
C8 C 0.8657(4) 0.8437(4) 0.3920(3) 0.0425(13) Uani 1 1 d . .
C9 C 0.8692(5) 0.8764(5) 0.3306(3) 0.0632(19) Uani 1 1 d . .
H37A H 0.9190 0.8491 0.3270 0.095 Uiso 1 1 calc R U
H37B H 0.8738 0.9435 0.3309 0.095 Uiso 1 1 calc R U
H37C H 0.8170 0.8571 0.2952 0.095 Uiso 1 1 calc R U
C10 C 0.7802(4) 0.8722(5) 0.3946(4) 0.072(2) Uani 1 1 d . .
H54A H 0.7745 0.9393 0.3918 0.107 Uiso 1 1 calc R U
H54B H 0.7801 0.8513 0.4339 0.107 Uiso 1 1 calc R U
H54C H 0.7323 0.8440 0.3598 0.107 Uiso 1 1 calc R U
C11 C 0.9428(4) 0.8868(4) 0.4479(3) 0.0500(15) Uani 1 1 d . .
H9A H 0.9964 0.8610 0.4496 0.075 Uiso 1 1 calc R U
H9B H 0.9377 0.8729 0.4867 0.075 Uiso 1 1 calc R U
H9C H 0.9428 0.9536 0.4425 0.075 Uiso 1 1 calc R U
C12 C 0.7518(3) 0.6999(4) 0.2540(2) 0.0350(11) Uani 1 1 d . .
C13 C 0.7834(3) 0.6899(4) 0.1557(2) 0.0354(11) Uani 1 1 d . .
C14 C 0.7413(3) 0.6713(4) 0.0912(2) 0.0391(12) Uani 1 1 d . .
H21 H 0.6809 0.6648 0.0725 0.047 Uiso 1 1 calc R U
C15 C 0.7874(4) 0.6622(4) 0.0544(3) 0.0454(14) Uani 1 1 d . .
H7 H 0.7577 0.6502 0.0112 0.055 Uiso 1 1 calc R U
C16 C 0.8769(4) 0.6708(4) 0.0810(3) 0.0467(14) Uani 1 1 d . .
H38 H 0.9080 0.6654 0.0562 0.056 Uiso 1 1 calc R U
C17 C 0.9193(4) 0.6877(5) 0.1453(3) 0.0492(15) Uani 1 1 d . .
H46 H 0.9798 0.6925 0.1640 0.059 Uiso 1 1 calc R U
C18 C 0.8738(4) 0.6978(4) 0.1826(3) 0.0446(14) Uani 1 1 d . .
H40 H 0.9037 0.7099 0.2257 0.054 Uiso 1 1 calc R U
C19 C 0.5083(3) 0.7549(4) 0.3688(2) 0.0353(12) Uani 1 1 d . .
C20 C 0.5149(3) 0.6701(4) 0.4032(2) 0.0375(12) Uani 1 1 d . .
C21 C 0.4987(3) 0.6733(4) 0.4580(2) 0.0395(12) Uani 1 1 d . .
H12 H 0.5026 0.6180 0.4803 0.047 Uiso 1 1 calc R U
C22 C 0.4773(3) 0.7551(4) 0.4801(2) 0.0392(13) Uani 1 1 d . .
C23 C 0.4722(3) 0.8366(4) 0.4467(3) 0.0411(13) Uani 1 1 d . .
H22 H 0.4583 0.8921 0.4614 0.049 Uiso 1 1 calc R U
C24 C 0.4868(3) 0.8398(4) 0.3918(2) 0.0371(12) Uani 1 1 d . .
C25 C 0.5392(4) 0.5764(4) 0.3823(3) 0.0451(14) Uani 1 1 d . .
C26 C 0.6279(4) 0.5836(5) 0.3783(3) 0.0616(19) Uani 1 1 d . .
H39A H 0.6429 0.5237 0.3667 0.092 Uiso 1 1 calc R U
H39B H 0.6719 0.6022 0.4188 0.092 Uiso 1 1 calc R U
H39C H 0.6241 0.6294 0.3469 0.092 Uiso 1 1 calc R U
C27 C 0.5474(5) 0.4962(5) 0.4284(3) 0.068(2) Uani 1 1 d . .
H41A H 0.5620 0.4392 0.4129 0.102 Uiso 1 1 calc R U
H41B H 0.4930 0.4882 0.4317 0.102 Uiso 1 1 calc R U
H41C H 0.5924 0.5108 0.4694 0.102 Uiso 1 1 calc R U
C28 C 0.4603(4) 0.7557(5) 0.5396(3) 0.0501(15) Uani 1 1 d . .
H11A H 0.5144 0.7480 0.5763 0.075 Uiso 1 1 calc R U
H11B H 0.4215 0.7052 0.5376 0.075 Uiso 1 1 calc R U
H11C H 0.4341 0.8144 0.5424 0.075 Uiso 1 1 calc R U
C29 C 0.4812(4) 0.9343(4) 0.3583(3) 0.0443(14) Uani 1 1 d . .
C30 C 0.5721(4) 0.9600(5) 0.3625(3) 0.0563(17) Uani 1 1 d . .
H34A H 0.5945 0.9086 0.3470 0.084 Uiso 1 1 calc R U
H34B H 0.6107 0.9724 0.4059 0.084 Uiso 1 1 calc R U
H34C H 0.5677 1.0148 0.3373 0.084 Uiso 1 1 calc R U
C31 C 0.4145(4) 0.9315(4) 0.2884(3) 0.0487(14) Uani 1 1 d . .
H35A H 0.3612 0.9037 0.2857 0.073 Uiso 1 1 calc R U
H35B H 0.4375 0.8948 0.2642 0.073 Uiso 1 1 calc R U
H35C H 0.4032 0.9942 0.2718 0.073 Uiso 1 1 calc R U
C32 C 0.4519(5) 1.0149(5) 0.3889(3) 0.065(2) Uani 1 1 d . .
H3A H 0.4911 1.0197 0.4330 0.098 Uiso 1 1 calc R U
H3B H 0.3940 1.0026 0.3852 0.098 Uiso 1 1 calc R U
H3C H 0.4522 1.0727 0.3678 0.098 Uiso 1 1 calc R U
C33 C 0.1660(3) 0.8283(4) 0.8738(2) 0.0315(11) Uani 1 1 d . .
C34 C 0.2956(3) 0.8762(4) 0.9443(3) 0.0414(13) Uani 1 1 d . .
H26 H 0.3405 0.9147 0.9708 0.050 Uiso 1 1 calc R U
C35 C 0.2997(3) 0.7839(4) 0.9389(3) 0.0409(13) Uani 1 1 d . .
H14 H 0.3480 0.7466 0.9613 0.049 Uiso 1 1 calc R U
C36 C 0.2010(3) 0.6502(4) 0.8792(2) 0.0376(12) Uani 1 1 d . .
C37 C 0.1253(4) 0.6348(4) 0.8143(3) 0.0522(15) Uani 1 1 d . .
H2A H 0.1378 0.6658 0.7823 0.078 Uiso 1 1 calc R U
H2B H 0.0728 0.6603 0.8146 0.078 Uiso 1 1 calc R U
H2C H 0.1179 0.5689 0.8053 0.078 Uiso 1 1 calc R U
C38 C 0.2827(4) 0.6049(5) 0.8782(3) 0.0598(18) Uani 1 1 d . .
H32A H 0.3290 0.6063 0.9201 0.090 Uiso 1 1 calc R U
H32B H 0.3001 0.6391 0.8497 0.090 Uiso 1 1 calc R U
H32C H 0.2702 0.5411 0.8641 0.090 Uiso 1 1 calc R U
C39 C 0.1787(5) 0.6079(4) 0.9306(3) 0.0574(17) Uani 1 1 d . .
H55A H 0.1268 0.6369 0.9296 0.086 Uiso 1 1 calc R U
H55B H 0.2260 0.6182 0.9713 0.086 Uiso 1 1 calc R U
H55C H 0.1690 0.5417 0.9234 0.086 Uiso 1 1 calc R U
C40 C 0.1829(4) 1.0055(4) 0.8909(3) 0.0419(13) Uani 1 1 d . .
C41 C 0.0999(4) 1.0197(5) 0.9006(4) 0.068(2) Uani 1 1 d . .
H19A H 0.1079 0.9949 0.9412 0.102 Uiso 1 1 calc R U
H19B H 0.0524 0.9877 0.8677 0.102 Uiso 1 1 calc R U
H19C H 0.0870 1.0855 0.8991 0.102 Uiso 1 1 calc R U
C42 C 0.1691(5) 1.0301(5) 0.8236(3) 0.0637(19) Uani 1 1 d . .
H51A H 0.1229 0.9922 0.7941 0.096 Uiso 1 1 calc R U
H51B H 0.2219 1.0183 0.8185 0.096 Uiso 1 1 calc R U
H51C H 0.1538 1.0952 0.8157 0.096 Uiso 1 1 calc R U
C43 C 0.2528(4) 1.0685(5) 0.9380(3) 0.0634(18) Uani 1 1 d . .
H31A H 0.3052 1.0637 0.9315 0.095 Uiso 1 1 calc R U
H31B H 0.2645 1.0493 0.9805 0.095 Uiso 1 1 calc R U
H31C H 0.2328 1.1324 0.9318 0.095 Uiso 1 1 calc R U
C44 C 0.0221(3) 0.8164(4) 0.8526(2) 0.0351(11) Uani 1 1 d . .
C45 C -0.1392(3) 0.8259(4) 0.8169(2) 0.0353(11) Uani 1 1 d . .
C46 C -0.1400(4) 0.8371(4) 0.8765(3) 0.0438(13) Uani 1 1 d . .
H43 H -0.0881 0.8448 0.9124 0.053 Uiso 1 1 calc R U
C47 C -0.2196(4) 0.8368(5) 0.8815(3) 0.0546(16) Uani 1 1 d . .
H49 H -0.2201 0.8446 0.9212 0.066 Uiso 1 1 calc R U
C48 C -0.2979(4) 0.8252(5) 0.8289(4) 0.0608(18) Uani 1 1 d . .
H25 H -0.3503 0.8238 0.8331 0.073 Uiso 1 1 calc R U
C49 C -0.2965(4) 0.8157(5) 0.7702(3) 0.0571(17) Uani 1 1 d . .
H53 H -0.3486 0.8086 0.7343 0.068 Uiso 1 1 calc R U
C50 C -0.2180(3) 0.8167(4) 0.7641(3) 0.0463(14) Uani 1 1 d . .
H61 H -0.2183 0.8112 0.7241 0.056 Uiso 1 1 calc R U
C57 C 0.4671(4) 0.5458(5) 0.3176(3) 0.0593(17) Uani 1 1 d . .
H57A H 0.4823 0.4863 0.3055 0.089 Uiso 1 1 calc R U
H57B H 0.4616 0.5919 0.2860 0.089 Uiso 1 1 calc R U
H57C H 0.4126 0.5401 0.3212 0.089 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'
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
O1 Li1 O2 140.9(5) . .
O1 Li1 O2 122.3(5) . 2_655
O2 Li1 O2 95.9(4) . 2_655
O1 Li1 Li1 163.2(5) . 2_655
O2 Li1 Li1 49.0(3) . 2_655
O2 Li1 Li1 47.4(3) 2_655 2_655
C1 N1 C2 108.5(4) . .
C1 N1 C8 129.8(4) . .
C2 N1 C8 121.4(4) . .
C1 N2 C3 108.3(4) . .
C1 N2 C4 127.0(4) . .
C3 N2 C4 124.4(5) . .
C12 N3 C1 117.0(4) . .
C12 N4 C13 131.0(4) . .
C12 N4 H8 114.5 . .
C13 N4 H8 114.5 . .
C33 N5 C35 107.7(4) . .
C33 N5 C36 129.7(4) . .
C35 N5 C36 122.4(4) . .
C33 N6 C34 108.6(4) . .
C33 N6 C40 125.6(4) . .
C34 N6 C40 125.6(5) . .
C33 N7 C44 114.2(4) . .
C44 N8 C45 127.2(4) . .
C44 N8 H4 116.4 . .
C45 N8 H4 116.4 . .
C12 O1 Li1 161.6(4) . .
C19 O2 Li1 156.8(4) . .
C19 O2 Li1 119.2(4) . 2_655
Li1 O2 Li1 83.6(4) . 2_655
N3 C1 N2 123.6(5) . .
N3 C1 N1 128.8(5) . .
N2 C1 N1 107.0(4) . .
C3 C2 N1 107.7(5) . .
C3 C2 H50 126.2 . .
N1 C2 H50 126.2 . .
C2 C3 N2 108.6(5) . .
C2 C3 H48 125.7 . .
N2 C3 H48 125.7 . .
N2 C4 C7 108.0(5) . .
N2 C4 C6 107.8(5) . .
C7 C4 C6 111.0(6) . .
N2 C4 C5 110.9(4) . .
C7 C4 C5 108.4(5) . .
C6 C4 C5 110.7(5) . .
C4 C5 H30A 109.5 . .
C4 C5 H30B 109.5 . .
H30A C5 H30B 109.5 . .
C4 C5 H30C 109.5 . .
H30A C5 H30C 109.5 . .
H30B C5 H30C 109.5 . .
C4 C6 H58A 109.5 . .
C4 C6 H58B 109.5 . .
H58A C6 H58B 109.5 . .
C4 C6 H58C 109.5 . .
H58A C6 H58C 109.5 . .
H58B C6 H58C 109.5 . .
C4 C7 H63A 109.5 . .
C4 C7 H63B 109.5 . .
H63A C7 H63B 109.5 . .
C4 C7 H63C 109.5 . .
H63A C7 H63C 109.5 . .
H63B C7 H63C 109.5 . .
N1 C8 C9 112.2(5) . .
N1 C8 C10 107.4(5) . .
C9 C8 C10 111.2(6) . .
N1 C8 C11 107.3(5) . .
C9 C8 C11 108.6(5) . .
C10 C8 C11 110.0(5) . .
C8 C9 H37A 109.5 . .
C8 C9 H37B 109.5 . .
H37A C9 H37B 109.5 . .
C8 C9 H37C 109.5 . .
H37A C9 H37C 109.5 . .
H37B C9 H37C 109.5 . .
C8 C10 H54A 109.5 . .
C8 C10 H54B 109.5 . .
H54A C10 H54B 109.5 . .
C8 C10 H54C 109.5 . .
H54A C10 H54C 109.5 . .
H54B C10 H54C 109.5 . .
C8 C11 H9A 109.5 . .
C8 C11 H9B 109.5 . .
H9A C11 H9B 109.5 . .
C8 C11 H9C 109.5 . .
H9A C11 H9C 109.5 . .
H9B C11 H9C 109.5 . .
O1 C12 N3 127.3(5) . .
O1 C12 N4 115.8(5) . .
N3 C12 N4 116.9(4) . .
C14 C13 C18 118.2(5) . .
C14 C13 N4 117.8(5) . .
C18 C13 N4 124.0(5) . .
C15 C14 C13 121.1(5) . .
C15 C14 H21 119.4 . .
C13 C14 H21 119.4 . .
C16 C15 C14 120.6(5) . .
C16 C15 H7 119.7 . .
C14 C15 H7 119.7 . .
C15 C16 C17 118.5(5) . .
C15 C16 H38 120.8 . .
C17 C16 H38 120.8 . .
C16 C17 C18 121.4(6) . .
C16 C17 H46 119.3 . .
C18 C17 H46 119.3 . .
C17 C18 C13 120.1(5) . .
C17 C18 H40 119.9 . .
C13 C18 H40 119.9 . .
O2 C19 C20 120.4(5) . .
O2 C19 C24 120.8(5) . .
C20 C19 C24 118.8(4) . .
C21 C20 C19 118.5(5) . .
C21 C20 C25 119.5(5) . .
C19 C20 C25 122.0(4) . .
C22 C21 C20 122.8(5) . .
C22 C21 H12 118.6 . .
C20 C21 H12 118.6 . .
C23 C22 C21 117.8(5) . .
C23 C22 C28 120.9(5) . .
C21 C22 C28 121.3(5) . .
C22 C23 C24 123.2(5) . .
C22 C23 H22 118.4 . .
C24 C23 H22 118.4 . .
C23 C24 C19 118.8(5) . .
C23 C24 C29 119.5(5) . .
C19 C24 C29 121.7(4) . .
C27 C25 C20 112.8(5) . .
C27 C25 C26 106.6(5) . .
C20 C25 C26 110.8(5) . .
C27 C25 C57 105.7(6) . .
C20 C25 C57 110.2(5) . .
C26 C25 C57 110.5(5) . .
C25 C26 H39A 109.5 . .
C25 C26 H39B 109.5 . .
H39A C26 H39B 109.5 . .
C25 C26 H39C 109.5 . .
H39A C26 H39C 109.5 . .
H39B C26 H39C 109.5 . .
C25 C27 H41A 109.5 . .
C25 C27 H41B 109.5 . .
H41A C27 H41B 109.5 . .
C25 C27 H41C 109.5 . .
H41A C27 H41C 109.5 . .
H41B C27 H41C 109.5 . .
C22 C28 H11A 109.5 . .
C22 C28 H11B 109.5 . .
H11A C28 H11B 109.5 . .
C22 C28 H11C 109.5 . .
H11A C28 H11C 109.5 . .
H11B C28 H11C 109.5 . .
C32 C29 C24 112.6(5) . .
C32 C29 C30 107.3(5) . .
C24 C29 C30 109.0(5) . .
C32 C29 C31 105.7(5) . .
C24 C29 C31 111.9(5) . .
C30 C29 C31 110.1(5) . .
C29 C30 H34A 109.5 . .
C29 C30 H34B 109.5 . .
H34A C30 H34B 109.5 . .
C29 C30 H34C 109.5 . .
H34A C30 H34C 109.5 . .
H34B C30 H34C 109.5 . .
C29 C31 H35A 109.5 . .
C29 C31 H35B 109.5 . .
H35A C31 H35B 109.5 . .
C29 C31 H35C 109.5 . .
H35A C31 H35C 109.5 . .
H35B C31 H35C 109.5 . .
C29 C32 H3A 109.5 . .
C29 C32 H3B 109.5 . .
H3A C32 H3B 109.5 . .
C29 C32 H3C 109.5 . .
H3A C32 H3C 109.5 . .
H3B C32 H3C 109.5 . .
N7 C33 N6 124.7(5) . .
N7 C33 N5 128.2(5) . .
N6 C33 N5 107.0(4) . .
C35 C34 N6 108.0(5) . .
C35 C34 H26 126.0 . .
N6 C34 H26 126.0 . .
C34 C35 N5 108.6(5) . .
C34 C35 H14 125.7 . .
N5 C35 H14 125.7 . .
N5 C36 C39 107.5(4) . .
N5 C36 C37 112.2(4) . .
C39 C36 C37 109.7(5) . .
N5 C36 C38 107.9(5) . .
C39 C36 C38 111.5(5) . .
C37 C36 C38 108.1(5) . .
C36 C37 H2A 109.5 . .
C36 C37 H2B 109.5 . .
H2A C37 H2B 109.5 . .
C36 C37 H2C 109.5 . .
H2A C37 H2C 109.5 . .
H2B C37 H2C 109.5 . .
C36 C38 H32A 109.5 . .
C36 C38 H32B 109.5 . .
H32A C38 H32B 109.5 . .
C36 C38 H32C 109.5 . .
H32A C38 H32C 109.5 . .
H32B C38 H32C 109.5 . .
C36 C39 H55A 109.5 . .
C36 C39 H55B 109.5 . .
H55A C39 H55B 109.5 . .
C36 C39 H55C 109.5 . .
H55A C39 H55C 109.5 . .
H55B C39 H55C 109.5 . .
N6 C40 C42 108.4(5) . .
N6 C40 C43 108.7(5) . .
C42 C40 C43 110.0(5) . .
N6 C40 C41 110.9(5) . .
C42 C40 C41 111.4(6) . .
C43 C40 C41 107.5(5) . .
C40 C41 H19A 109.5 . .
C40 C41 H19B 109.5 . .
H19A C41 H19B 109.5 . .
C40 C41 H19C 109.5 . .
H19A C41 H19C 109.5 . .
H19B C41 H19C 109.5 . .
C40 C42 H51A 109.5 . .
C40 C42 H51B 109.5 . .
H51A C42 H51B 109.5 . .
C40 C42 H51C 109.5 . .
H51A C42 H51C 109.5 . .
H51B C42 H51C 109.5 . .
C40 C43 H31A 109.5 . .
C40 C43 H31B 109.5 . .
H31A C43 H31B 109.5 . .
C40 C43 H31C 109.5 . .
H31A C43 H31C 109.5 . .
H31B C43 H31C 109.5 . .
O3 C44 N7 125.2(5) . .
O3 C44 N8 121.9(5) . .
N7 C44 N8 113.0(4) . .
C50 C45 C46 118.8(5) . .
C50 C45 N8 117.9(5) . .
C46 C45 N8 123.3(5) . .
C47 C46 C45 119.3(6) . .
C47 C46 H43 120.3 . .
C45 C46 H43 120.3 . .
C48 C47 C46 121.5(6) . .
C48 C47 H49 119.2 . .
C46 C47 H49 119.2 . .
C49 C48 C47 118.7(6) . .
C49 C48 H25 120.6 . .
C47 C48 H25 120.6 . .
C48 C49 C50 120.6(6) . .
C48 C49 H53 119.7 . .
C50 C49 H53 119.7 . .
C45 C50 C49 121.0(6) . .
C45 C50 H61 119.5 . .
C49 C50 H61 119.5 . .
C25 C57 H57A 109.5 . .
C25 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C25 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Li1 O1 1.835(9) .
Li1 O2 1.863(9) .
Li1 O2 1.911(8) 2_655
Li1 Li1 2.516(16) 2_655
N1 C1 1.363(6) .
N1 C2 1.386(7) .
N1 C8 1.509(7) .
N2 C1 1.362(7) .
N2 C3 1.380(7) .
N2 C4 1.503(7) .
N3 C12 1.310(6) .
N3 C1 1.360(6) .
N4 C12 1.394(6) .
N4 C13 1.413(6) .
N4 H8 0.8599 .
N5 C33 1.366(6) .
N5 C35 1.383(7) .
N5 C36 1.503(7) .
N6 C33 1.361(6) .
N6 C34 1.375(7) .
N6 C40 1.507(7) .
N7 C33 1.354(6) .
N7 C44 1.355(6) .
N8 C44 1.380(6) .
N8 C45 1.405(6) .
N8 H4 0.8600 .
O1 C12 1.270(6) .
O2 C19 1.339(6) .
O2 Li1 1.911(8) 2_655
O3 C44 1.246(6) .
C2 C3 1.332(8) .
C2 H50 0.9300 .
C3 H48 0.9300 .
C4 C7 1.522(8) .
C4 C6 1.525(8) .
C4 C5 1.528(8) .
C5 H30A 0.9600 .
C5 H30B 0.9600 .
C5 H30C 0.9600 .
C6 H58A 0.9600 .
C6 H58B 0.9600 .
C6 H58C 0.9600 .
C7 H63A 0.9600 .
C7 H63B 0.9600 .
C7 H63C 0.9600 .
C8 C9 1.522(8) .
C8 C10 1.525(8) .
C8 C11 1.531(8) .
C9 H37A 0.9600 .
C9 H37B 0.9600 .
C9 H37C 0.9600 .
C10 H54A 0.9600 .
C10 H54B 0.9600 .
C10 H54C 0.9600 .
C11 H9A 0.9600 .
C11 H9B 0.9600 .
C11 H9C 0.9600 .
C13 C14 1.387(7) .
C13 C18 1.390(7) .
C14 C15 1.381(7) .
C14 H21 0.9300 .
C15 C16 1.378(8) .
C15 H7 0.9300 .
C16 C17 1.380(8) .
C16 H38 0.9300 .
C17 C18 1.383(7) .
C17 H46 0.9300 .
C18 H40 0.9300 .
C19 C20 1.427(8) .
C19 C24 1.428(8) .
C20 C21 1.409(7) .
C20 C25 1.533(8) .
C21 C22 1.381(8) .
C21 H12 0.9300 .
C22 C23 1.378(8) .
C22 C28 1.522(7) .
C23 C24 1.396(7) .
C23 H22 0.9300 .
C24 C29 1.538(8) .
C25 C27 1.531(8) .
C25 C26 1.541(8) .
C25 C57 1.549(8) .
C26 H39A 0.9600 .
C26 H39B 0.9600 .
C26 H39C 0.9600 .
C27 H41A 0.9600 .
C27 H41B 0.9600 .
C27 H41C 0.9600 .
C28 H11A 0.9600 .
C28 H11B 0.9600 .
C28 H11C 0.9600 .
C29 C32 1.537(8) .
C29 C30 1.539(8) .
C29 C31 1.540(8) .
C30 H34A 0.9600 .
C30 H34B 0.9600 .
C30 H34C 0.9600 .
C31 H35A 0.9600 .
C31 H35B 0.9600 .
C31 H35C 0.9600 .
C32 H3A 0.9600 .
C32 H3B 0.9600 .
C32 H3C 0.9600 .
C34 C35 1.325(8) .
C34 H26 0.9300 .
C35 H14 0.9300 .
C36 C39 1.517(7) .
C36 C37 1.530(8) .
C36 C38 1.531(7) .
C37 H2A 0.9600 .
C37 H2B 0.9600 .
C37 H2C 0.9600 .
C38 H32A 0.9600 .
C38 H32B 0.9600 .
C38 H32C 0.9600 .
C39 H55A 0.9600 .
C39 H55B 0.9600 .
C39 H55C 0.9600 .
C40 C42 1.520(8) .
C40 C43 1.522(8) .
C40 C41 1.523(8) .
C41 H19A 0.9600 .
C41 H19B 0.9600 .
C41 H19C 0.9600 .
C42 H51A 0.9600 .
C42 H51B 0.9600 .
C42 H51C 0.9600 .
C43 H31A 0.9600 .
C43 H31B 0.9600 .
C43 H31C 0.9600 .
C45 C50 1.387(8) .
C45 C46 1.397(7) .
C46 C47 1.397(8) .
C46 H43 0.9300 .
C47 C48 1.384(9) .
C47 H49 0.9300 .
C48 C49 1.379(9) .
C48 H25 0.9300 .
C49 C50 1.390(8) .
C49 H53 0.9300 .
C50 H61 0.9300 .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
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
O2 Li1 O1 C12 176.5(11) . .
O2 Li1 O1 C12 11(2) 2_655 .
Li1 Li1 O1 C12 58(3) 2_655 .
O1 Li1 O2 C19 9(2) . .
O2 Li1 O2 C19 176.5(9) 2_655 .
Li1 Li1 O2 C19 169.0(15) 2_655 .
O1 Li1 O2 Li1 -160.3(7) . 2_655
O2 Li1 O2 Li1 7.5(7) 2_655 2_655
C12 N3 C1 N2 105.0(6) . .
C12 N3 C1 N1 -84.4(7) . .
C3 N2 C1 N3 172.7(5) . .
C4 N2 C1 N3 -1.0(8) . .
C3 N2 C1 N1 0.2(6) . .
C4 N2 C1 N1 -173.4(5) . .
C2 N1 C1 N3 -172.5(5) . .
C8 N1 C1 N3 14.1(9) . .
C2 N1 C1 N2 -0.6(6) . .
C8 N1 C1 N2 -174.0(5) . .
C1 N1 C2 C3 0.7(7) . .
C8 N1 C2 C3 174.8(5) . .
N1 C2 C3 N2 -0.5(7) . .
C1 N2 C3 C2 0.2(7) . .
C4 N2 C3 C2 174.0(5) . .
C1 N2 C4 C7 -167.3(6) . .
C3 N2 C4 C7 20.0(8) . .
C1 N2 C4 C6 72.6(7) . .
C3 N2 C4 C6 -100.0(6) . .
C1 N2 C4 C5 -48.7(7) . .
C3 N2 C4 C5 138.6(5) . .
C1 N1 C8 C9 -27.1(8) . .
C2 N1 C8 C9 160.2(5) . .
C1 N1 C8 C10 95.5(7) . .
C2 N1 C8 C10 -77.2(7) . .
C1 N1 C8 C11 -146.3(5) . .
C2 N1 C8 C11 41.0(7) . .
Li1 O1 C12 N3 178.8(13) . .
Li1 O1 C12 N4 -2.6(18) . .
C1 N3 C12 O1 1.0(8) . .
C1 N3 C12 N4 -177.6(5) . .
C13 N4 C12 O1 -179.2(5) . .
C13 N4 C12 N3 -0.5(9) . .
C12 N4 C13 C14 160.9(5) . .
C12 N4 C13 C18 -22.5(9) . .
C18 C13 C14 C15 -1.0(8) . .
N4 C13 C14 C15 175.8(5) . .
C13 C14 C15 C16 0.5(9) . .
C14 C15 C16 C17 0.6(9) . .
C15 C16 C17 C18 -1.2(10) . .
C16 C17 C18 C13 0.7(10) . .
C14 C13 C18 C17 0.4(9) . .
N4 C13 C18 C17 -176.2(5) . .
Li1 O2 C19 C20 -72.3(14) . .
Li1 O2 C19 C20 95.2(6) 2_655 .
Li1 O2 C19 C24 109.8(12) . .
Li1 O2 C19 C24 -82.7(6) 2_655 .
O2 C19 C20 C21 -177.0(4) . .
C24 C19 C20 C21 1.0(7) . .
O2 C19 C20 C25 3.1(7) . .
C24 C19 C20 C25 -178.9(5) . .
C19 C20 C21 C22 -0.5(8) . .
C25 C20 C21 C22 179.4(5) . .
C20 C21 C22 C23 -0.2(8) . .
C20 C21 C22 C28 -180.0(5) . .
C21 C22 C23 C24 0.5(8) . .
C28 C22 C23 C24 -179.7(5) . .
C22 C23 C24 C19 -0.1(8) . .
C22 C23 C24 C29 -178.9(5) . .
O2 C19 C24 C23 177.3(5) . .
C20 C19 C24 C23 -0.7(7) . .
O2 C19 C24 C29 -3.9(7) . .
C20 C19 C24 C29 178.1(5) . .
C21 C20 C25 C27 -3.1(8) . .
C19 C20 C25 C27 176.8(5) . .
C21 C20 C25 C26 -122.5(5) . .
C19 C20 C25 C26 57.4(7) . .
C21 C20 C25 C57 114.9(6) . .
C19 C20 C25 C57 -65.3(7) . .
C23 C24 C29 C32 -4.6(7) . .
C19 C24 C29 C32 176.6(5) . .
C23 C24 C29 C30 114.4(5) . .
C19 C24 C29 C30 -64.4(6) . .
C23 C24 C29 C31 -123.5(5) . .
C19 C24 C29 C31 57.6(7) . .
C44 N7 C33 N6 -95.0(6) . .
C44 N7 C33 N5 89.4(6) . .
C34 N6 C33 N7 -178.4(5) . .
C40 N6 C33 N7 -2.6(8) . .
C34 N6 C33 N5 -1.9(5) . .
C40 N6 C33 N5 173.8(4) . .
C35 N5 C33 N7 178.4(5) . .
C36 N5 C33 N7 -6.8(8) . .
C35 N5 C33 N6 2.2(5) . .
C36 N5 C33 N6 177.0(5) . .
C33 N6 C34 C35 1.0(6) . .
C40 N6 C34 C35 -174.8(5) . .
N6 C34 C35 N5 0.4(6) . .
C33 N5 C35 C34 -1.6(6) . .
C36 N5 C35 C34 -176.9(5) . .
C33 N5 C36 C39 -93.8(6) . .
C35 N5 C36 C39 80.4(6) . .
C33 N5 C36 C37 26.9(7) . .
C35 N5 C36 C37 -158.9(5) . .
C33 N5 C36 C38 145.9(5) . .
C35 N5 C36 C38 -39.9(7) . .
C33 N6 C40 C42 -64.9(7) . .
C34 N6 C40 C42 110.1(6) . .
C33 N6 C40 C43 175.6(5) . .
C34 N6 C40 C43 -9.4(7) . .
C33 N6 C40 C41 57.7(7) . .
C34 N6 C40 C41 -127.3(6) . .
C33 N7 C44 O3 -3.8(8) . .
C33 N7 C44 N8 175.6(5) . .
C45 N8 C44 O3 7.0(9) . .
C45 N8 C44 N7 -172.4(5) . .
C44 N8 C45 C50 -166.8(5) . .
C44 N8 C45 C46 15.1(9) . .
C50 C45 C46 C47 1.4(9) . .
N8 C45 C46 C47 179.5(5) . .
C45 C46 C47 C48 0.3(10) . .
C46 C47 C48 C49 -1.4(10) . .
C47 C48 C49 C50 0.8(11) . .
C46 C45 C50 C49 -2.0(9) . .
N8 C45 C50 C49 179.8(6) . .
C48 C49 C50 C45 0.9(10) . .
