#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/17/7011786.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_7011786
loop_
_publ_author_name
'Cole, Marcus L.'
'Junk, Peter C.'
'Louis, Lance M.'
_publ_section_title
;
 Synthesis and structural characterisation of some novel lithium and
 sodium N,N???-di(para-tolyl)formamidinate complexes
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3906
_journal_paper_doi               10.1039/b204047f
_journal_year                    2002
_chemical_formula_sum            'C57 H75 Li3 N6 O6'
_chemical_formula_weight         961.05
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.898(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   36.186(4)
_cell_length_b                   20.907(2)
_cell_length_c                   26.677(3)
_cell_measurement_temperature    296(2)
_cell_volume                     17999(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_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  0.1440
_diffrn_reflns_av_sigmaI/netI    0.1513
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            40820
_diffrn_reflns_theta_full        23.38
_diffrn_reflns_theta_max         23.38
_diffrn_reflns_theta_min         1.16
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.9812
_exptl_absorpt_correction_T_min  0.9667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6192
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.00000(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.878
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     993
_refine_ls_number_reflns         12940
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.878
_refine_ls_R_factor_all          0.2742
_refine_ls_R_factor_gt           0.0873
_refine_ls_shift/su_max          0.061
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1323P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2094
_refine_ls_wR_factor_ref         0.3152
_reflns_number_gt                3342
_reflns_number_total             12940
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b204047f.txt
_cod_data_source_block           compound3.CIF
_cod_original_cell_volume        17999(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7011786
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.3495(2) 0.8693(3) 0.1937(3) 0.144(2) Uani 1 1 d . . .
N1 N 0.10527(17) 0.7045(3) 0.2110(3) 0.0930(18) Uani 1 1 d . . .
C1 C 0.0727(2) 0.6779(4) 0.1634(4) 0.100(2) Uani 1 1 d . . .
Li1 Li 0.1872(3) 0.7503(5) 0.3140(4) 0.085(3) Uani 1 1 d . . .
O2 O 0.39320(16) 0.8864(3) 0.3054(3) 0.144(2) Uani 1 1 d . . .
N2 N 0.13414(16) 0.7175(2) 0.3075(3) 0.0868(16) Uani 1 1 d . . .
C2 C 0.0627(3) 0.7076(4) 0.1113(6) 0.124(3) Uani 1 1 d . . .
H2 H 0.0764 0.7447 0.1100 0.149 Uiso 1 1 calc R . .
Li2 Li 0.1522(3) 0.7500(5) 0.2061(4) 0.089(3) Uani 1 1 d . . .
O3 O 0.34743(18) 1.0052(3) 0.2284(3) 0.150(2) Uani 1 1 d . . .
N3 N 0.15567(18) 0.8459(2) 0.2126(3) 0.0914(17) Uani 1 1 d . . .
C3 C 0.0329(4) 0.6819(6) 0.0629(5) 0.143(3) Uani 1 1 d . . .
H3 H 0.0272 0.7024 0.0292 0.172 Uiso 1 1 calc R . .
Li3 Li 0.0175(3) 0.2497(5) 0.3046(4) 0.085(3) Uani 1 1 d . . .
O4 O 0.32706(16) 0.9795(3) 0.3133(3) 0.1369(19) Uani 1 1 d . . .
N4 N 0.19608(18) 0.8438(3) 0.3089(3) 0.0875(17) Uani 1 1 d . . .
C4 C 0.0111(3) 0.6286(7) 0.0608(6) 0.149(4) Uani 1 1 d . . .
Li4 Li 0.3326(3) 0.9174(4) 0.2511(4) 0.080(3) Uani 1 1 d . . .
O5 O 0.26721(15) 0.9260(3) 0.1874(3) 0.1344(19) Uani 1 1 d . . .
N5 N 0.20059(17) 0.7001(2) 0.2119(3) 0.0934(18) Uani 1 1 d . . .
C5 C 0.0200(3) 0.6009(5) 0.1124(6) 0.147(4) Uani 1 1 d . . .
H5 H 0.0052 0.5650 0.1136 0.176 Uiso 1 1 calc R . .
Li5 Li 0.0000 0.9149(6) 0.2500 0.073(4) Uani 1 2 d S . .
O6 O 0.3065(2) 0.8410(3) 0.2714(3) 0.143(2) Uani 1 1 d . . .
N6 N 0.22856(17) 0.6884(2) 0.3090(3) 0.0893(17) Uani 1 1 d . . .
C6 C 0.0502(3) 0.6257(4) 0.1616(4) 0.119(3) Uani 1 1 d . . .
H6 H 0.0553 0.6055 0.1952 0.143 Uiso 1 1 calc R . .
O7 O -0.0037(2) 0.8439(3) 0.1860(3) 0.1316(19) Uani 1 1 d . . .
N7 N 0.03126(17) 0.2036(2) 0.2003(4) 0.0956(19) Uani 1 1 d . . .
C7 C -0.0208(3) 0.5989(6) 0.0067(4) 0.230(6) Uani 1 1 d . . .
H7A H -0.0474 0.5990 0.0067 0.345 Uiso 1 1 calc R . .
H7B H -0.0129 0.5557 0.0040 0.345 Uiso 1 1 calc R . .
H7C H -0.0224 0.6232 -0.0247 0.345 Uiso 1 1 calc R . .
O8 O 0.06196(16) 0.9033(3) 0.2713(3) 0.140(2) Uani 1 1 d . . .
N8 N 0.06355(17) 0.2013(2) 0.2981(4) 0.0944(18) Uani 1 1 d . . .
C8 C 0.1296(2) 0.7109(3) 0.3572(4) 0.083(2) Uani 1 1 d . . .
O9 O -0.01290(16) 0.9936(3) 0.1940(3) 0.140(2) Uani 1 1 d . . .
N9 N 0.01695(16) 0.3449(3) 0.2994(3) 0.0937(18) Uani 1 1 d . . .
C9 C 0.1037(2) 0.6662(3) 0.3661(4) 0.099(2) Uani 1 1 d . . .
H9 H 0.0880 0.6379 0.3374 0.119 Uiso 1 1 calc R . .
C10 C 0.1012(2) 0.6633(4) 0.4165(5) 0.115(3) Uani 1 1 d . . .
H10 H 0.0833 0.6340 0.4205 0.138 Uiso 1 1 calc R . .
C11 C 0.1244(3) 0.7029(5) 0.4606(4) 0.114(3) Uani 1 1 d . . .
C12 C 0.1502(3) 0.7451(4) 0.4528(4) 0.119(3) Uani 1 1 d . . .
H12 H 0.1668 0.7720 0.4822 0.143 Uiso 1 1 calc R . .
C13 C 0.1524(2) 0.7491(4) 0.4021(4) 0.104(2) Uani 1 1 d . . .
H13 H 0.1701 0.7791 0.3987 0.125 Uiso 1 1 calc R . .
C14 C 0.1226(3) 0.6988(4) 0.5155(4) 0.164(3) Uani 1 1 d . . .
H14A H 0.1291 0.6560 0.5299 0.246 Uiso 1 1 calc R . .
H14B H 0.0952 0.7097 0.5099 0.246 Uiso 1 1 calc R . .
H14C H 0.1422 0.7280 0.5419 0.246 Uiso 1 1 calc R . .
C15 C 0.1038(2) 0.6994(3) 0.2600(4) 0.088(2) Uani 1 1 d . . .
H15 H 0.0801 0.6822 0.2602 0.106 Uiso 1 1 calc R . .
C16 C 0.1347(2) 0.8835(4) 0.1635(4) 0.094(2) Uani 1 1 d . . .
C17 C 0.1182(3) 0.9431(4) 0.1615(4) 0.128(3) Uani 1 1 d . . .
H17 H 0.1216 0.9622 0.1948 0.153 Uiso 1 1 calc R . .
C18 C 0.0963(3) 0.9761(4) 0.1105(6) 0.146(4) Uani 1 1 d . . .
H18 H 0.0871 1.0174 0.1111 0.175 Uiso 1 1 calc R . .
C19 C 0.0883(3) 0.9490(7) 0.0603(6) 0.150(4) Uani 1 1 d . . .
C20 C 0.1065(3) 0.8908(6) 0.0633(5) 0.142(3) Uani 1 1 d . . .
H20 H 0.1037 0.8723 0.0301 0.171 Uiso 1 1 calc R . .
C21 C 0.1284(2) 0.8584(4) 0.1124(5) 0.121(3) Uani 1 1 d . . .
H21 H 0.1394 0.8184 0.1114 0.145 Uiso 1 1 calc R . .
C22 C 0.0627(3) 0.9853(5) 0.0072(4) 0.229(6) Uani 1 1 d . . .
H22A H 0.0707 0.9733 -0.0212 0.344 Uiso 1 1 calc R . .
H22B H 0.0670 1.0304 0.0144 0.344 Uiso 1 1 calc R . .
H22C H 0.0339 0.9755 -0.0055 0.344 Uiso 1 1 calc R . .
C23 C 0.2194(2) 0.8798(4) 0.3569(4) 0.086(2) Uani 1 1 d . . .
C24 C 0.2134(2) 0.9437(4) 0.3659(4) 0.102(2) Uani 1 1 d . . .
H24 H 0.1918 0.9665 0.3379 0.123 Uiso 1 1 calc R . .
C25 C 0.2391(3) 0.9742(4) 0.4163(5) 0.117(3) Uani 1 1 d . . .
H25 H 0.2356 1.0178 0.4198 0.141 Uiso 1 1 calc R . .
C26 C 0.2690(3) 0.9428(5) 0.4600(4) 0.115(3) Uani 1 1 d . . .
C27 C 0.2742(2) 0.8784(5) 0.4525(4) 0.120(3) Uani 1 1 d . . .
H27 H 0.2946 0.8552 0.4817 0.144 Uiso 1 1 calc R . .
C28 C 0.2498(3) 0.8484(4) 0.4024(5) 0.107(2) Uani 1 1 d . . .
H28 H 0.2539 0.8050 0.3990 0.128 Uiso 1 1 calc R . .
C29 C 0.2954(3) 0.9748(4) 0.5165(4) 0.168(4) Uani 1 1 d . . .
H29A H 0.3020 1.0177 0.5103 0.252 Uiso 1 1 calc R . .
H29B H 0.3206 0.9510 0.5365 0.252 Uiso 1 1 calc R . .
H29C H 0.2804 0.9760 0.5383 0.252 Uiso 1 1 calc R . .
C30 C 0.1780(2) 0.8746(4) 0.2611(4) 0.092(2) Uani 1 1 d . . .
H30 H 0.1809 0.9188 0.2613 0.111 Uiso 1 1 calc R . .
C31 C 0.2060(3) 0.6889(3) 0.1627(4) 0.092(2) Uani 1 1 d . . .
C32 C 0.2437(3) 0.6818(3) 0.1626(4) 0.116(3) Uani 1 1 d . . .
H32 H 0.2680 0.6826 0.1962 0.139 Uiso 1 1 calc R . .
C33 C 0.2453(4) 0.6731(4) 0.1107(6) 0.145(3) Uani 1 1 d . . .
H33 H 0.2710 0.6677 0.1112 0.174 Uiso 1 1 calc R . .
C34 C 0.2110(5) 0.6726(4) 0.0613(5) 0.145(4) Uani 1 1 d . . .
C35 C 0.1734(4) 0.6772(4) 0.0624(5) 0.142(3) Uani 1 1 d . . .
H35 H 0.1491 0.6753 0.0288 0.171 Uiso 1 1 calc R . .
C36 C 0.1710(3) 0.6847(4) 0.1121(6) 0.125(3) Uani 1 1 d . . .
H36 H 0.1451 0.6869 0.1115 0.150 Uiso 1 1 calc R . .
C37 C 0.2144(4) 0.6660(5) 0.0072(4) 0.216(5) Uani 1 1 d . . .
H37A H 0.2128 0.7075 -0.0090 0.323 Uiso 1 1 calc R . .
H37B H 0.1921 0.6398 -0.0186 0.323 Uiso 1 1 calc R . .
H37C H 0.2404 0.6464 0.0147 0.323 Uiso 1 1 calc R . .
C38 C 0.2592(2) 0.6589(3) 0.3569(4) 0.0803(19) Uani 1 1 d . . .
C39 C 0.2980(3) 0.6397(3) 0.3666(4) 0.098(2) Uani 1 1 d . . .
H39 H 0.3059 0.6458 0.3384 0.118 Uiso 1 1 calc R . .
C40 C 0.3256(3) 0.6119(4) 0.4157(5) 0.113(2) Uani 1 1 d . . .
H40 H 0.3507 0.5973 0.4185 0.136 Uiso 1 1 calc R . .
C41 C 0.3174(3) 0.6048(4) 0.4617(4) 0.112(3) Uani 1 1 d . . .
C42 C 0.2796(4) 0.6251(4) 0.4534(4) 0.121(3) Uani 1 1 d . . .
H42 H 0.2725 0.6205 0.4827 0.145 Uiso 1 1 calc R . .
C43 C 0.2510(3) 0.6522(4) 0.4042(5) 0.110(2) Uani 1 1 d . . .
H43 H 0.2259 0.6664 0.4017 0.132 Uiso 1 1 calc R . .
C44 C 0.3480(3) 0.5778(4) 0.5164(4) 0.158(3) Uani 1 1 d . . .
H44A H 0.3709 0.6067 0.5339 0.237 Uiso 1 1 calc R . .
H44B H 0.3577 0.5373 0.5102 0.237 Uiso 1 1 calc R . .
H44C H 0.3350 0.5720 0.5405 0.237 Uiso 1 1 calc R . .
C45 C 0.2286(2) 0.6762(3) 0.2600(4) 0.092(2) Uani 1 1 d . . .
H45 H 0.2492 0.6498 0.2596 0.110 Uiso 1 1 calc R . .
C46 C 0.0348(3) 0.1928(3) 0.1498(4) 0.090(2) Uani 1 1 d . . .
C47 C 0.0721(2) 0.1933(4) 0.1483(4) 0.114(2) Uani 1 1 d . . .
H47 H 0.0965 0.1995 0.1811 0.137 Uiso 1 1 calc R . .
C48 C 0.0729(3) 0.1844(4) 0.0966(5) 0.130(3) Uani 1 1 d . . .
H48 H 0.0982 0.1848 0.0956 0.156 Uiso 1 1 calc R . .
C49 C 0.0382(4) 0.1754(4) 0.0487(4) 0.122(3) Uani 1 1 d . . .
C50 C 0.0015(4) 0.1738(4) 0.0500(4) 0.137(3) Uani 1 1 d . . .
H50 H -0.0227 0.1677 0.0169 0.164 Uiso 1 1 calc R . .
C51 C -0.0004(3) 0.1812(4) 0.1010(5) 0.124(3) Uani 1 1 d . . .
H51 H -0.0258 0.1782 0.1018 0.148 Uiso 1 1 calc R . .
C52 C 0.0378(3) 0.1684(5) -0.0082(4) 0.183(4) Uani 1 1 d . . .
H52A H 0.0259 0.2060 -0.0304 0.274 Uiso 1 1 calc R . .
H52B H 0.0217 0.1316 -0.0273 0.274 Uiso 1 1 calc R . .
H52C H 0.0657 0.1633 -0.0030 0.274 Uiso 1 1 calc R . .
C53 C 0.0957(2) 0.1762(4) 0.3482(4) 0.092(2) Uani 1 1 d . . .
C54 C 0.1160(3) 0.1194(4) 0.3525(4) 0.114(2) Uani 1 1 d . . .
H54 H 0.1093 0.0956 0.3201 0.136 Uiso 1 1 calc R . .
C55 C 0.1459(3) 0.0963(4) 0.4034(5) 0.130(3) Uani 1 1 d . . .
H55 H 0.1586 0.0573 0.4044 0.156 Uiso 1 1 calc R . .
C56 C 0.1572(3) 0.1298(6) 0.4518(5) 0.125(3) Uani 1 1 d . . .
C57 C 0.1376(3) 0.1870(6) 0.4477(5) 0.131(3) Uani 1 1 d . . .
H57 H 0.1449 0.2111 0.4801 0.158 Uiso 1 1 calc R . .
C58 C 0.1076(3) 0.2102(4) 0.3974(5) 0.124(3) Uani 1 1 d . . .
H58 H 0.0951 0.2494 0.3965 0.148 Uiso 1 1 calc R . .
C59 C 0.1892(3) 0.1048(5) 0.5088(4) 0.180(4) Uani 1 1 d . . .
H59A H 0.2109 0.1359 0.5261 0.270 Uiso 1 1 calc R . .
H59B H 0.2008 0.0655 0.5036 0.270 Uiso 1 1 calc R . .
H59C H 0.1761 0.0974 0.5326 0.270 Uiso 1 1 calc R . .
C60 C 0.0624(2) 0.1872(3) 0.2487(4) 0.088(2) Uani 1 1 d . . .
H60 H 0.0845 0.1648 0.2483 0.106 Uiso 1 1 calc R . .
C61 C 0.0381(2) 0.3812(4) 0.3485(4) 0.091(2) Uani 1 1 d . . .
C62 C 0.0403(2) 0.3582(4) 0.3989(5) 0.121(3) Uani 1 1 d . . .
H62 H 0.0265 0.3206 0.3985 0.145 Uiso 1 1 calc R . .
C63 C 0.0620(3) 0.3893(6) 0.4485(5) 0.135(3) Uani 1 1 d . . .
H63 H 0.0623 0.3724 0.4809 0.162 Uiso 1 1 calc R . .
C64 C 0.0836(3) 0.4452(5) 0.4524(5) 0.122(3) Uani 1 1 d . . .
C65 C 0.0804(3) 0.4693(4) 0.4042(5) 0.133(3) Uani 1 1 d . . .
H65 H 0.0928 0.5085 0.4050 0.160 Uiso 1 1 calc R . .
C66 C 0.0594(3) 0.4379(4) 0.3527(4) 0.121(3) Uani 1 1 d . . .
H66 H 0.0596 0.4553 0.3207 0.145 Uiso 1 1 calc R . .
C67 C 0.1072(3) 0.4774(4) 0.5083(4) 0.178(4) Uani 1 1 d . . .
H67A H 0.1350 0.4612 0.5262 0.268 Uiso 1 1 calc R . .
H67B H 0.0939 0.4690 0.5316 0.268 Uiso 1 1 calc R . .
H67C H 0.1078 0.5227 0.5028 0.268 Uiso 1 1 calc R . .
C68 C 0.0000 0.3750(5) 0.2500 0.090(3) Uani 1 2 d S . .
H68 H 0.0000 0.4195 0.2500 0.108 Uiso 1 2 calc SR . .
C69 C 0.3852(4) 0.8338(5) 0.2226(5) 0.184(5) Uani 1 1 d . . .
H69A H 0.3991 0.8284 0.1993 0.220 Uiso 1 1 calc R . .
H69B H 0.3778 0.7917 0.2306 0.220 Uiso 1 1 calc R . .
C70 C 0.4144(3) 0.8656(6) 0.2773(6) 0.192(6) Uani 1 1 d . . .
H70A H 0.4356 0.8354 0.3005 0.230 Uiso 1 1 calc R . .
H70B H 0.4279 0.9016 0.2695 0.230 Uiso 1 1 calc R . .
C71 C 0.3257(4) 0.8464(7) 0.1398(5) 0.296(9) Uani 1 1 d . . .
H71C H 0.3414 0.8486 0.1189 0.444 Uiso 1 1 calc R . .
H71A H 0.3012 0.8720 0.1215 0.444 Uiso 1 1 calc R . .
H71B H 0.3181 0.8028 0.1415 0.444 Uiso 1 1 calc R . .
C72 C 0.4192(3) 0.9093(7) 0.3599(5) 0.278(8) Uani 1 1 d . . .
H72A H 0.4337 0.8741 0.3838 0.418 Uiso 1 1 calc R . .
H72B H 0.4028 0.9305 0.3748 0.418 Uiso 1 1 calc R . .
H72C H 0.4389 0.9389 0.3582 0.418 Uiso 1 1 calc R . .
C73 C 0.3426(3) 1.0558(6) 0.2604(6) 0.198(6) Uani 1 1 d . . .
H73A H 0.3661 1.0844 0.2714 0.238 Uiso 1 1 calc R . .
H73B H 0.3180 1.0798 0.2362 0.238 Uiso 1 1 calc R . .
C74 C 0.3392(5) 1.0386(6) 0.3094(6) 0.256(8) Uani 1 1 d . . .
H74A H 0.3660 1.0455 0.3414 0.308 Uiso 1 1 calc R . .
H74B H 0.3200 1.0681 0.3133 0.308 Uiso 1 1 calc R . .
C75 C 0.3550(3) 1.0240(5) 0.1857(5) 0.220(6) Uani 1 1 d . . .
H75A H 0.3338 1.0534 0.1622 0.330 Uiso 1 1 calc R . .
H75B H 0.3550 0.9874 0.1640 0.330 Uiso 1 1 calc R . .
H75C H 0.3815 1.0447 0.2005 0.330 Uiso 1 1 calc R . .
C76 C 0.3068(4) 0.9701(6) 0.3453(5) 0.244(6) Uani 1 1 d . . .
H76C H 0.3181 0.9982 0.3772 0.366 Uiso 1 1 calc R . .
H76B H 0.3103 0.9265 0.3579 0.366 Uiso 1 1 calc R . .
H76A H 0.2779 0.9791 0.3232 0.366 Uiso 1 1 calc R . .
C77 C 0.2449(4) 0.8789(9) 0.1923(6) 0.288(10) Uani 1 1 d . . .
H77A H 0.2357 0.8525 0.1589 0.345 Uiso 1 1 calc R . .
H77B H 0.2203 0.8974 0.1923 0.345 Uiso 1 1 calc R . .
C78 C 0.2633(5) 0.8382(5) 0.2396(7) 0.208(7) Uani 1 1 d . . .
H78A H 0.2510 0.8477 0.2644 0.250 Uiso 1 1 calc R . .
H78B H 0.2559 0.7945 0.2267 0.250 Uiso 1 1 calc R . .
C79 C 0.2453(3) 0.9767(5) 0.1534(4) 0.243(6) Uani 1 1 d . . .
H79A H 0.2243 0.9604 0.1184 0.364 Uiso 1 1 calc R . .
H79B H 0.2639 1.0036 0.1462 0.364 Uiso 1 1 calc R . .
H79C H 0.2326 1.0011 0.1718 0.364 Uiso 1 1 calc R . .
C80 C 0.3220(3) 0.7989(5) 0.3139(5) 0.220(6) Uani 1 1 d . . .
H80A H 0.3079 0.8033 0.3367 0.329 Uiso 1 1 calc R . .
H80C H 0.3510 0.8070 0.3363 0.329 Uiso 1 1 calc R . .
H80B H 0.3182 0.7562 0.2990 0.329 Uiso 1 1 calc R . .
C81 C 0.0320(4) 0.8299(8) 0.1926(6) 0.253(8) Uani 1 1 d . . .
H81A H 0.0327 0.8405 0.1577 0.303 Uiso 1 1 calc R . .
H81B H 0.0343 0.7838 0.1963 0.303 Uiso 1 1 calc R . .
C82 C 0.0672(4) 0.8545(5) 0.2348(7) 0.202(6) Uani 1 1 d . . .
H82A H 0.0835 0.8732 0.2181 0.243 Uiso 1 1 calc R . .
H82B H 0.0832 0.8193 0.2584 0.243 Uiso 1 1 calc R . .
C83 C -0.0351(4) 0.8025(6) 0.1540(4) 0.246(7) Uani 1 1 d . . .
H83A H -0.0340 0.7941 0.1193 0.368 Uiso 1 1 calc R . .
H83B H -0.0613 0.8214 0.1461 0.368 Uiso 1 1 calc R . .
H83C H -0.0318 0.7632 0.1741 0.368 Uiso 1 1 calc R . .
C84 C 0.0958(3) 0.9268(5) 0.3120(4) 0.216(6) Uani 1 1 d . . .
H84A H 0.1137 0.8923 0.3330 0.323 Uiso 1 1 calc R . .
H84B H 0.0888 0.9522 0.3365 0.323 Uiso 1 1 calc R . .
H84C H 0.1098 0.9530 0.2964 0.323 Uiso 1 1 calc R . .
C85 C 0.0018(4) 1.0500(4) 0.2230(4) 0.186(6) Uani 1 1 d . . .
H85A H -0.0138 1.0856 0.1998 0.223 Uiso 1 1 calc R . .
H85B H 0.0306 1.0555 0.2313 0.223 Uiso 1 1 calc R . .
C86 C -0.0158(4) 0.9953(6) 0.1401(5) 0.276(8) Uani 1 1 d . . .
H86A H -0.0343 1.0290 0.1189 0.413 Uiso 1 1 calc R . .
H86B H -0.0262 0.9551 0.1217 0.413 Uiso 1 1 calc R . .
H86C H 0.0112 1.0031 0.1426 0.413 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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C69 O1 C71 112.3(8) . . ?
C69 O1 Li4 110.5(6) . . ?
C71 O1 Li4 131.4(7) . . ?
C15 N1 C1 117.6(7) . . ?
C15 N1 Li2 120.9(6) . . ?
C1 N1 Li2 121.5(7) . . ?
C6 C1 N1 127.0(10) . . ?
C6 C1 C2 116.0(9) . . ?
N1 C1 C2 117.0(9) . . ?
N2 Li1 N4 120.9(5) . . ?
N2 Li1 N6 119.4(5) . . ?
N4 Li1 N6 118.4(5) . . ?
N2 Li1 Li2 86.2(5) . . ?
N4 Li1 Li2 86.5(5) . . ?
N6 Li1 Li2 85.9(5) . . ?
C70 O2 C72 113.4(9) . . ?
C70 O2 Li4 112.8(7) . . ?
C72 O2 Li4 127.2(7) . . ?
C15 N2 C8 118.6(7) . . ?
C15 N2 Li1 123.1(7) . . ?
C8 N2 Li1 118.3(6) . . ?
C3 C2 C1 120.0(10) . . ?
N5 Li2 N1 119.4(6) . . ?
N5 Li2 N3 120.0(5) . . ?
N1 Li2 N3 119.3(6) . . ?
N5 Li2 Li1 86.7(5) . . ?
N1 Li2 Li1 86.0(5) . . ?
N3 Li2 Li1 85.5(5) . . ?
C75 O3 C73 114.8(8) . . ?
C75 O3 Li4 133.1(8) . . ?
C73 O3 Li4 111.4(7) . . ?
C30 N3 C16 119.2(7) . . ?
C30 N3 Li2 121.7(6) . . ?
C16 N3 Li2 119.1(6) . . ?
C4 C3 C2 124.1(12) . . ?
N7 Li3 N9 120.3(5) 2 . ?
N7 Li3 N8 120.0(5) 2 . ?
N9 Li3 N8 118.4(5) . . ?
N7 Li3 Li3 87.6(5) 2 2 ?
N9 Li3 Li3 86.4(4) . 2 ?
N8 Li3 Li3 84.6(5) . 2 ?
C74 O4 C76 118.2(9) . . ?
C74 O4 Li4 110.2(7) . . ?
C76 O4 Li4 130.3(6) . . ?
C30 N4 C23 117.3(6) . . ?
C30 N4 Li1 121.6(6) . . ?
C23 N4 Li1 121.0(6) . . ?
C3 C4 C5 115.7(12) . . ?
C3 C4 C7 123.9(15) . . ?
C5 C4 C7 120.5(15) . . ?
O6 Li4 O3 167.5(5) . . ?
O6 Li4 O2 92.2(4) . . ?
O3 Li4 O2 98.4(4) . . ?
O6 Li4 O1 97.9(5) . . ?
O3 Li4 O1 90.7(5) . . ?
O2 Li4 O1 78.6(4) . . ?
O6 Li4 O4 93.0(5) . . ?
O3 Li4 O4 79.7(4) . . ?
O2 Li4 O4 94.9(5) . . ?
O1 Li4 O4 167.5(5) . . ?
O6 Li4 O5 78.8(4) . . ?
O3 Li4 O5 91.8(4) . . ?
O2 Li4 O5 166.4(6) . . ?
O1 Li4 O5 92.4(5) . . ?
O4 Li4 O5 95.8(4) . . ?
C77 O5 C79 116.2(9) . . ?
C77 O5 Li4 110.8(8) . . ?
C79 O5 Li4 131.4(6) . . ?
C45 N5 C31 117.7(7) . . ?
C45 N5 Li2 122.6(7) . . ?
C31 N5 Li2 119.8(6) . . ?
C6 C5 C4 121.1(11) . . ?
O8 Li5 O8 166.6(8) 2 . ?
O8 Li5 O9 98.6(3) 2 2 ?
O8 Li5 O9 91.8(3) . 2 ?
O8 Li5 O9 91.8(3) 2 . ?
O8 Li5 O9 98.6(3) . . ?
O9 Li5 O9 78.7(6) 2 . ?
O8 Li5 O7 91.7(4) 2 . ?
O8 Li5 O7 79.3(3) . . ?
O9 Li5 O7 167.1(4) 2 . ?
O9 Li5 O7 93.4(2) . . ?
O8 Li5 O7 79.3(3) 2 2 ?
O8 Li5 O7 91.7(4) . 2 ?
O9 Li5 O7 93.4(2) 2 2 ?
O9 Li5 O7 167.1(4) . 2 ?
O7 Li5 O7 96.1(6) . 2 ?
C80 O6 C78 114.3(9) . . ?
C80 O6 Li4 131.9(7) . . ?
C78 O6 Li4 113.0(7) . . ?
C45 N6 C38 117.4(6) . . ?
C45 N6 Li1 121.1(6) . . ?
C38 N6 Li1 121.5(6) . . ?
C1 C6 C5 123.0(9) . . ?
C81 O7 C83 116.6(9) . . ?
C81 O7 Li5 110.3(7) . . ?
C83 O7 Li5 130.2(6) . . ?
C60 N7 C46 118.7(7) . . ?
C60 N7 Li3 122.5(7) . 2 ?
C46 N7 Li3 118.5(6) . 2 ?
C84 O8 C82 116.9(8) . . ?
C84 O8 Li5 132.7(7) . . ?
C82 O8 Li5 110.2(6) . . ?
C60 N8 C53 119.7(7) . . ?
C60 N8 Li3 122.5(6) . . ?
C53 N8 Li3 117.4(7) . . ?
C13 C8 N2 119.0(8) . . ?
C13 C8 C9 115.0(8) . . ?
N2 C8 C9 126.0(8) . . ?
C85 O9 C86 112.7(7) . . ?
C85 O9 Li5 111.2(5) . . ?
C86 O9 Li5 129.4(7) . . ?
C68 N9 C61 118.6(6) . . ?
C68 N9 Li3 121.7(7) . . ?
C61 N9 Li3 119.4(6) . . ?
C10 C9 C8 121.8(8) . . ?
C11 C10 C9 121.3(9) . . ?
C12 C11 C10 117.1(9) . . ?
C12 C11 C14 121.4(11) . . ?
C10 C11 C14 121.4(11) . . ?
C11 C12 C13 121.9(9) . . ?
C8 C13 C12 122.7(8) . . ?
N2 C15 N1 122.6(8) . . ?
C17 C16 C21 115.6(9) . . ?
C17 C16 N3 125.5(9) . . ?
C21 C16 N3 118.8(9) . . ?
C16 C17 C18 121.8(9) . . ?
C19 C18 C17 121.7(11) . . ?
C18 C19 C20 115.4(12) . . ?
C18 C19 C22 119.0(14) . . ?
C20 C19 C22 125.6(14) . . ?
C21 C20 C19 123.7(12) . . ?
C20 C21 C16 121.5(10) . . ?
C28 C23 N4 117.5(8) . . ?
C28 C23 C24 115.4(8) . . ?
N4 C23 C24 126.9(8) . . ?
C23 C24 C25 121.1(8) . . ?
C26 C25 C24 122.4(8) . . ?
C25 C26 C27 117.1(9) . . ?
C25 C26 C29 122.7(10) . . ?
C27 C26 C29 120.2(11) . . ?
C28 C27 C26 120.9(9) . . ?
C27 C28 C23 122.9(8) . . ?
N4 C30 N3 123.1(7) . . ?
C32 C31 C36 117.9(9) . . ?
C32 C31 N5 124.6(9) . . ?
C36 C31 N5 117.5(9) . . ?
C31 C32 C33 119.6(8) . . ?
C34 C33 C32 122.0(11) . . ?
C33 C34 C35 117.5(12) . . ?
C33 C34 C37 120.2(14) . . ?
C35 C34 C37 122.3(14) . . ?
C36 C35 C34 121.5(11) . . ?
C31 C36 C35 121.4(10) . . ?
C39 C38 N6 128.5(8) . . ?
C39 C38 C43 114.1(7) . . ?
N6 C38 C43 117.2(8) . . ?
C40 C39 C38 123.4(8) . . ?
C39 C40 C41 122.3(8) . . ?
C42 C41 C40 115.1(9) . . ?
C42 C41 C44 121.8(11) . . ?
C40 C41 C44 123.0(10) . . ?
C41 C42 C43 123.6(9) . . ?
C42 C43 C38 121.3(8) . . ?
N5 C45 N6 122.5(8) . . ?
C47 C46 C51 118.7(9) . . ?
C47 C46 N7 122.5(8) . . ?
C51 C46 N7 118.8(9) . . ?
C46 C47 C48 119.1(8) . . ?
C49 C48 C47 121.8(9) . . ?
C48 C49 C50 119.4(10) . . ?
C48 C49 C52 123.1(11) . . ?
C50 C49 C52 117.5(11) . . ?
C49 C50 C51 120.4(10) . . ?
C46 C51 C50 120.5(9) . . ?
C54 C53 C58 116.2(9) . . ?
C54 C53 N8 125.4(9) . . ?
C58 C53 N8 118.4(9) . . ?
C53 C54 C55 122.4(8) . . ?
C56 C55 C54 121.1(9) . . ?
C55 C56 C57 116.9(9) . . ?
C55 C56 C59 122.4(11) . . ?
C57 C56 C59 120.7(12) . . ?
C56 C57 C58 122.5(10) . . ?
C53 C58 C57 120.9(9) . . ?
N7 C60 N8 122.8(8) . . ?
C66 C61 C62 115.3(8) . . ?
C66 C61 N9 125.8(9) . . ?
C62 C61 N9 118.8(9) . . ?
C63 C62 C61 122.0(9) . . ?
C62 C63 C64 122.3(10) . . ?
C65 C64 C63 116.4(10) . . ?
C65 C64 C67 123.3(11) . . ?
C63 C64 C67 120.2(12) . . ?
C64 C65 C66 122.8(9) . . ?
C61 C66 C65 121.1(8) . . ?
N9 C68 N9 123.6(10) 2 . ?
O1 C69 C70 111.8(9) . . ?
O2 C70 C69 110.4(10) . . ?
C74 C73 O3 116.9(10) . . ?
O4 C74 C73 118.6(11) . . ?
O5 C77 C78 118.3(12) . . ?
O6 C78 C77 117.7(11) . . ?
O7 C81 C82 123.2(13) . . ?
C81 C82 O8 116.8(10) . . ?
O9 C85 C85 111.0(7) . 2 ?
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
O1 C69 1.381(10) . ?
O1 C71 1.386(10) . ?
O1 Li4 2.140(12) . ?
N1 C15 1.338(8) . ?
N1 C1 1.399(8) . ?
N1 Li2 2.002(11) . ?
C1 C6 1.350(9) . ?
C1 C2 1.412(10) . ?
Li1 N2 1.973(11) . ?
Li1 N4 1.996(11) . ?
Li1 N6 2.027(11) . ?
Li1 Li2 2.567(15) . ?
O2 C70 1.364(11) . ?
O2 C72 1.411(10) . ?
O2 Li4 2.111(11) . ?
N2 C15 1.303(8) . ?
N2 C8 1.414(8) . ?
C2 C3 1.364(11) . ?
Li2 N5 1.982(12) . ?
Li2 N3 2.012(12) . ?
O3 C75 1.345(9) . ?
O3 C73 1.418(12) . ?
O3 Li4 2.079(11) . ?
N3 C30 1.319(8) . ?
N3 C16 1.417(8) . ?
C3 C4 1.350(12) . ?
Li3 N7 1.962(11) 2 ?
Li3 N9 1.995(11) . ?
Li3 N8 2.023(11) . ?
Li3 Li3 2.60(2) 2 ?
O4 C74 1.330(12) . ?
O4 C76 1.366(9) . ?
O4 Li4 2.187(12) . ?
N4 C30 1.310(7) . ?
N4 C23 1.392(8) . ?
C4 C5 1.390(12) . ?
C4 C7 1.514(13) . ?
Li4 O6 2.050(11) . ?
Li4 O5 2.209(11) . ?
O5 C77 1.318(13) . ?
O5 C79 1.387(9) . ?
N5 C45 1.322(8) . ?
N5 C31 1.431(9) . ?
C5 C6 1.374(11) . ?
Li5 O8 2.063(5) 2 ?
Li5 O8 2.063(5) . ?
Li5 O9 2.127(11) 2 ?
Li5 O9 2.127(11) . ?
Li5 O7 2.219(10) . ?
Li5 O7 2.219(10) 2 ?
O6 C80 1.340(9) . ?
O6 C78 1.401(12) . ?
N6 C45 1.332(8) . ?
N6 C38 1.401(8) . ?
O7 C81 1.256(11) . ?
O7 C83 1.375(9) . ?
N7 C60 1.318(8) . ?
N7 C46 1.428(8) . ?
N7 Li3 1.962(11) 2 ?
O8 C84 1.310(8) . ?
O8 C82 1.483(12) . ?
N8 C60 1.332(8) . ?
N8 C53 1.418(8) . ?
C8 C13 1.364(9) . ?
C8 C9 1.416(9) . ?
O9 C85 1.379(9) . ?
O9 C86 1.396(10) . ?
N9 C68 1.333(6) . ?
N9 C61 1.403(8) . ?
C9 C10 1.392(9) . ?
C10 C11 1.371(10) . ?
C11 C12 1.367(10) . ?
C11 C14 1.500(11) . ?
C12 C13 1.392(9) . ?
C16 C17 1.373(10) . ?
C16 C21 1.380(10) . ?
C17 C18 1.407(10) . ?
C18 C19 1.359(12) . ?
C19 C20 1.368(13) . ?
C19 C22 1.500(13) . ?
C20 C21 1.366(11) . ?
C23 C28 1.381(9) . ?
C23 C24 1.393(9) . ?
C24 C25 1.396(9) . ?
C25 C26 1.348(10) . ?
C26 C27 1.388(10) . ?
C26 C29 1.527(10) . ?
C27 C28 1.375(9) . ?
C31 C32 1.371(9) . ?
C31 C36 1.375(10) . ?
C32 C33 1.424(11) . ?
C33 C34 1.341(11) . ?
C34 C35 1.380(13) . ?
C34 C37 1.508(13) . ?
C35 C36 1.378(11) . ?
C38 C39 1.367(8) . ?
C38 C43 1.427(9) . ?
C39 C40 1.365(9) . ?
C40 C41 1.395(10) . ?
C41 C42 1.352(10) . ?
C41 C44 1.487(10) . ?
C42 C43 1.373(9) . ?
C46 C47 1.366(9) . ?
C46 C51 1.369(9) . ?
C47 C48 1.406(10) . ?
C48 C49 1.339(10) . ?
C49 C50 1.342(11) . ?
C49 C52 1.522(11) . ?
C50 C51 1.402(11) . ?
C53 C54 1.371(9) . ?
C53 C58 1.379(10) . ?
C54 C55 1.386(9) . ?
C55 C56 1.360(10) . ?
C56 C57 1.368(11) . ?
C56 C59 1.527(11) . ?
C57 C58 1.379(10) . ?
C61 C66 1.391(9) . ?
C61 C62 1.396(9) . ?
C62 C63 1.361(10) . ?
C63 C64 1.384(11) . ?
C64 C65 1.337(10) . ?
C64 C67 1.500(11) . ?
C65 C66 1.396(10) . ?
C68 N9 1.333(6) 2 ?
C69 C70 1.513(13) . ?
C73 C74 1.414(14) . ?
C77 C78 1.413(14) . ?
C81 C82 1.363(13) . ?
C85 C85 1.504(19) 2 ?
