#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:35:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179147 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/08/4310843.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_4310843
loop_
_publ_author_name
'T. Chivers'
'C. Fedorchuk'
'M. Parvez'
_publ_section_title
;
 Synthetic and Structural Investigations of Monomeric Dilithium
 Boraamidinates and Bidentate NBNCN Ligands with Bulky N-Bonded Groups
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2643
_journal_page_last               2653
_journal_paper_doi               10.1021/ic0352755
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C90 H134 B2 In Li N4 O4'
_chemical_formula_weight         1479.39
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.140(8)
_cell_angle_beta                 104.177(6)
_cell_angle_gamma                95.163(6)
_cell_formula_units_Z            2
_cell_length_a                   12.580(2)
_cell_length_b                   18.196(2)
_cell_length_c                   19.164(3)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.90
_cell_volume                     4160.9(11)
_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 1997)'
_computing_molecular_graphics
'Cameron (WinGX v1.64-04), Ortep (SHELXTL-NT v5.1, Bruker)'
_computing_publication_material  'WinGX v1.64-05 (L.J. Farrugia)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Kappa CCD (Nonius, FR540C)'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27367
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.88
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_T_max  0.9673
_exptl_absorpt_correction_T_min  0.9209
_exptl_absorpt_correction_type   'multi-scan method'
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.522
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     818
_refine_ls_number_reflns         14541
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1200P)²+5.0300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1792
_refine_ls_wR_factor_ref         0.2002
_reflns_number_gt                11420
_reflns_number_total             14541
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0352755si20040218_033734_3.cif
_cod_data_source_block           8a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4160.9(10)
_cod_database_code               4310843
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
In1 In 0.41988(2) 0.225931(16) 0.723692(16) 0.03689(13) Uani 1 1 d . . .
N1 N 0.3355(3) 0.3215(2) 0.7126(2) 0.0429(9) Uani 1 1 d . . .
N2 N 0.3532(3) 0.1187(2) 0.7357(2) 0.0402(8) Uani 1 1 d . . .
N3 N 0.5336(3) 0.1776(2) 0.79962(19) 0.0374(8) Uani 1 1 d . . .
N4 N 0.4598(3) 0.2849(2) 0.6439(2) 0.0396(8) Uani 1 1 d . . .
C1 C 0.2428(4) 0.3468(3) 0.7332(3) 0.0518(12) Uani 1 1 d . . .
C2 C 0.2575(5) 0.3915(4) 0.8029(3) 0.0698(16) Uani 1 1 d . . .
C3 C 0.1672(7) 0.4202(6) 0.8209(4) 0.113(3) Uani 1 1 d . . .
H3 H 0.1777 0.4532 0.8665 0.135 Uiso 1 1 calc R . .
C4 C 0.0629(7) 0.4018(6) 0.7743(5) 0.128(4) Uani 1 1 d . . .
H4 H 0.0023 0.4224 0.7876 0.153 Uiso 1 1 calc R . .
C5 C 0.0457(6) 0.3536(6) 0.7082(4) 0.102(3) Uani 1 1 d . . .
H5 H -0.0272 0.3395 0.6771 0.122 Uiso 1 1 calc R . .
C6 C 0.1350(5) 0.3250(4) 0.6863(3) 0.0703(16) Uani 1 1 d . . .
C7 C 0.3704(6) 0.4084(4) 0.8570(3) 0.0773(18) Uani 1 1 d . . .
H7 H 0.4073 0.3625 0.8490 0.093 Uiso 1 1 calc R . .
C8 C 0.3667(7) 0.4205(5) 0.9370(4) 0.099(2) Uani 1 1 d . . .
H8A H 0.4423 0.4304 0.9690 0.148 Uiso 1 1 calc R . .
H8B H 0.3277 0.3754 0.9462 0.148 Uiso 1 1 calc R . .
H8C H 0.3275 0.4635 0.9473 0.148 Uiso 1 1 calc R . .
C9 C 0.4424(7) 0.4712(5) 0.8419(5) 0.102(2) Uani 1 1 d . . .
H9A H 0.5148 0.4797 0.8778 0.152 Uiso 1 1 calc R . .
H9B H 0.4073 0.5171 0.8455 0.152 Uiso 1 1 calc R . .
H9C H 0.4522 0.4576 0.7924 0.152 Uiso 1 1 calc R . .
C10 C 0.1123(5) 0.2709(5) 0.6137(4) 0.096(2) Uani 1 1 d . . .
H10 H 0.1839 0.2534 0.6092 0.116 Uiso 1 1 calc R . .
C11 C 0.0692(7) 0.3090(6) 0.5494(4) 0.127(4) Uani 1 1 d . . .
H11A H 0.0556 0.2726 0.5035 0.190 Uiso 1 1 calc R . .
H11B H 0.1241 0.3509 0.5498 0.190 Uiso 1 1 calc R . .
H11C H 0.0000 0.3279 0.5533 0.190 Uiso 1 1 calc R . .
C12 C 0.0313(8) 0.2014(6) 0.6122(6) 0.135(4) Uani 1 1 d . . .
H12A H 0.0177 0.1670 0.5651 0.203 Uiso 1 1 calc R . .
H12B H -0.0388 0.2174 0.6184 0.203 Uiso 1 1 calc R . .
H12C H 0.0633 0.1758 0.6521 0.203 Uiso 1 1 calc R . .
C13 C 0.2458(3) 0.0827(3) 0.7260(3) 0.0436(10) Uani 1 1 d . . .
C14 C 0.1924(4) 0.0907(3) 0.7829(3) 0.0512(12) Uani 1 1 d . . .
C15 C 0.0858(4) 0.0530(3) 0.7709(3) 0.0648(15) Uani 1 1 d . . .
H15 H 0.0503 0.0576 0.8095 0.078 Uiso 1 1 calc R . .
C16 C 0.0312(5) 0.0091(4) 0.7034(4) 0.0817(19) Uani 1 1 d . . .
H16 H -0.0412 -0.0163 0.6959 0.098 Uiso 1 1 calc R . .
C17 C 0.0818(5) 0.0024(4) 0.6478(3) 0.0739(17) Uani 1 1 d . . .
H17 H 0.0437 -0.0276 0.6016 0.089 Uiso 1 1 calc R . .
C18 C 0.1886(4) 0.0388(3) 0.6571(3) 0.0552(12) Uani 1 1 d . . .
C19 C 0.2458(4) 0.1409(3) 0.8563(3) 0.0550(12) Uani 1 1 d . . .
H19 H 0.3205 0.1635 0.8547 0.066 Uiso 1 1 calc R . .
C20 C 0.2621(6) 0.0987(4) 0.9187(4) 0.0852(19) Uani 1 1 d . . .
H20A H 0.2967 0.1338 0.9649 0.128 Uiso 1 1 calc R . .
H20B H 0.3100 0.0602 0.9113 0.128 Uiso 1 1 calc R . .
H20C H 0.1903 0.0747 0.9207 0.128 Uiso 1 1 calc R . .
C21 C 0.1794(7) 0.2046(4) 0.8696(4) 0.094(2) Uani 1 1 d . . .
H21A H 0.2155 0.2367 0.9172 0.142 Uiso 1 1 calc R . .
H21B H 0.1046 0.1840 0.8694 0.142 Uiso 1 1 calc R . .
H21C H 0.1750 0.2343 0.8309 0.142 Uiso 1 1 calc R . .
C22 C 0.2424(5) 0.0327(4) 0.5936(3) 0.0643(14) Uani 1 1 d . . .
H22 H 0.2822 0.0837 0.5967 0.077 Uiso 1 1 calc R . .
C23 C 0.3332(8) -0.0215(5) 0.6043(5) 0.120(3) Uani 1 1 d . . .
H23A H 0.3834 -0.0063 0.6536 0.180 Uiso 1 1 calc R . .
H23B H 0.3752 -0.0189 0.5677 0.180 Uiso 1 1 calc R . .
H23C H 0.2975 -0.0731 0.5983 0.180 Uiso 1 1 calc R . .
C24 C 0.1659(8) 0.0125(9) 0.5207(5) 0.185(7) Uani 1 1 d . . .
H24A H 0.2078 0.0105 0.4836 0.278 Uiso 1 1 calc R . .
H24B H 0.1153 0.0503 0.5139 0.278 Uiso 1 1 calc R . .
H24C H 0.1233 -0.0367 0.5155 0.278 Uiso 1 1 calc R . .
C25 C 0.6488(3) 0.1906(2) 0.8316(2) 0.0392(10) Uani 1 1 d . . .
C26 C 0.7222(4) 0.1550(3) 0.7967(3) 0.0503(11) Uani 1 1 d . . .
C27 C 0.8357(4) 0.1716(3) 0.8305(3) 0.0650(15) Uani 1 1 d . . .
H27 H 0.8859 0.1475 0.8079 0.078 Uiso 1 1 calc R . .
C28 C 0.8761(4) 0.2214(3) 0.8947(3) 0.0667(15) Uani 1 1 d . . .
H28 H 0.9535 0.2310 0.9169 0.080 Uiso 1 1 calc R . .
C29 C 0.8048(4) 0.2578(3) 0.9273(3) 0.0602(14) Uani 1 1 d . . .
H29 H 0.8340 0.2935 0.9714 0.072 Uiso 1 1 calc R . .
C30 C 0.6915(4) 0.2436(3) 0.8976(3) 0.0459(11) Uani 1 1 d . . .
C31 C 0.6816(4) 0.1001(4) 0.7244(3) 0.0691(17) Uani 1 1 d . . .
H31 H 0.5996 0.0991 0.7070 0.083 Uiso 1 1 calc R . .
C32 C 0.7338(6) 0.1266(4) 0.6663(4) 0.090(2) Uani 1 1 d . . .
H32A H 0.7065 0.0907 0.6199 0.135 Uiso 1 1 calc R . .
H32B H 0.8145 0.1299 0.6829 0.135 Uiso 1 1 calc R . .
H32C H 0.7136 0.1762 0.6590 0.135 Uiso 1 1 calc R . .
C33 C 0.7047(6) 0.0194(4) 0.7329(4) 0.0825(19) Uani 1 1 d . . .
H33A H 0.6773 -0.0144 0.6853 0.124 Uiso 1 1 calc R . .
H33B H 0.6669 0.0024 0.7677 0.124 Uiso 1 1 calc R . .
H33C H 0.7845 0.0192 0.7512 0.124 Uiso 1 1 calc R . .
C34 C 0.6143(4) 0.2872(3) 0.9327(3) 0.0622(14) Uani 1 1 d . . .
H34 H 0.5555 0.2979 0.8914 0.075 Uiso 1 1 calc R . .
C35 C 0.5552(6) 0.2422(4) 0.9749(4) 0.090(2) Uani 1 1 d . . .
H35A H 0.5063 0.2728 0.9958 0.136 Uiso 1 1 calc R . .
H35B H 0.6097 0.2274 1.0145 0.136 Uiso 1 1 calc R . .
H35C H 0.5113 0.1971 0.9419 0.136 Uiso 1 1 calc R . .
C36 C 0.6681(6) 0.3626(4) 0.9789(4) 0.0858(19) Uani 1 1 d . . .
H36A H 0.6135 0.3874 0.9994 0.129 Uiso 1 1 calc R . .
H36B H 0.6961 0.3939 0.9484 0.129 Uiso 1 1 calc R . .
H36C H 0.7296 0.3556 1.0188 0.129 Uiso 1 1 calc R . .
C37 C 0.5443(4) 0.2846(3) 0.6076(2) 0.0405(10) Uani 1 1 d . . .
C38 C 0.6391(4) 0.3393(3) 0.6322(3) 0.0452(11) Uani 1 1 d . . .
C39 C 0.7217(4) 0.3359(3) 0.5950(3) 0.0532(12) Uani 1 1 d . . .
H39 H 0.7853 0.3727 0.6112 0.064 Uiso 1 1 calc R . .
C40 C 0.7125(5) 0.2803(3) 0.5355(3) 0.0618(14) Uani 1 1 d . . .
H40 H 0.7695 0.2788 0.5108 0.074 Uiso 1 1 calc R . .
C41 C 0.6205(5) 0.2265(3) 0.5116(3) 0.0606(14) Uani 1 1 d . . .
H41 H 0.6147 0.1881 0.4704 0.073 Uiso 1 1 calc R . .
C42 C 0.5356(4) 0.2275(3) 0.5468(3) 0.0501(11) Uani 1 1 d . . .
C43 C 0.6548(4) 0.3984(3) 0.7010(3) 0.0489(11) Uani 1 1 d . . .
H43 H 0.5804 0.4132 0.7016 0.059 Uiso 1 1 calc R . .
C44 C 0.6960(5) 0.3649(3) 0.7693(3) 0.0715(16) Uani 1 1 d . . .
H44A H 0.7049 0.4034 0.8131 0.107 Uiso 1 1 calc R . .
H44B H 0.7673 0.3474 0.7692 0.107 Uiso 1 1 calc R . .
H44C H 0.6421 0.3226 0.7695 0.107 Uiso 1 1 calc R . .
C45 C 0.7303(5) 0.4693(3) 0.7044(4) 0.0746(17) Uani 1 1 d . . .
H45A H 0.7355 0.5045 0.7499 0.112 Uiso 1 1 calc R . .
H45B H 0.7002 0.4925 0.6623 0.112 Uiso 1 1 calc R . .
H45C H 0.8041 0.4568 0.7033 0.112 Uiso 1 1 calc R . .
C46 C 0.4355(5) 0.1670(3) 0.5214(3) 0.0612(13) Uani 1 1 d . . .
H46 H 0.4181 0.1548 0.5668 0.073 Uiso 1 1 calc R . .
C47 C 0.3340(6) 0.1954(4) 0.4793(4) 0.088(2) Uani 1 1 d . . .
H47A H 0.2715 0.1550 0.4641 0.132 Uiso 1 1 calc R . .
H47B H 0.3489 0.2119 0.4360 0.132 Uiso 1 1 calc R . .
H47C H 0.3160 0.2379 0.5108 0.132 Uiso 1 1 calc R . .
C48 C 0.4558(7) 0.0935(4) 0.4790(4) 0.094(2) Uani 1 1 d . . .
H48A H 0.3880 0.0575 0.4647 0.141 Uiso 1 1 calc R . .
H48B H 0.5153 0.0729 0.5102 0.141 Uiso 1 1 calc R . .
H48C H 0.4771 0.1030 0.4351 0.141 Uiso 1 1 calc R . .
C49 C 0.3606(4) 0.4042(3) 0.6113(3) 0.0472(11) Uani 1 1 d . . .
C50 C 0.3059(5) 0.4628(3) 0.6347(3) 0.0662(15) Uani 1 1 d . . .
H50 H 0.2835 0.4640 0.6788 0.079 Uiso 1 1 calc R . .
C51 C 0.2835(6) 0.5196(4) 0.5947(4) 0.0804(19) Uani 1 1 d . . .
H51 H 0.2461 0.5590 0.6117 0.097 Uiso 1 1 calc R . .
C52 C 0.3147(5) 0.5196(3) 0.5311(4) 0.0726(17) Uani 1 1 d . . .
H52 H 0.2991 0.5586 0.5041 0.087 Uiso 1 1 calc R . .
C53 C 0.3690(5) 0.4624(3) 0.5066(3) 0.0654(15) Uani 1 1 d . . .
H53 H 0.3912 0.4618 0.4626 0.078 Uiso 1 1 calc R . .
C54 C 0.3913(4) 0.4050(3) 0.5470(3) 0.0535(12) Uani 1 1 d . . .
H54 H 0.4285 0.3657 0.5296 0.064 Uiso 1 1 calc R . .
C55 C 0.4758(4) 0.0413(3) 0.8263(3) 0.0481(11) Uani 1 1 d . . .
C56 C 0.4084(5) -0.0268(3) 0.8015(5) 0.087(2) Uani 1 1 d . . .
H56 H 0.3493 -0.0322 0.7585 0.104 Uiso 1 1 calc R . .
C57 C 0.4229(7) -0.0872(4) 0.8362(6) 0.111(3) Uani 1 1 d . . .
H57 H 0.3751 -0.1332 0.8167 0.133 Uiso 1 1 calc R . .
C58 C 0.5064(7) -0.0809(4) 0.8989(5) 0.093(2) Uani 1 1 d . . .
H58 H 0.5162 -0.1223 0.9234 0.111 Uiso 1 1 calc R . .
C59 C 0.5749(6) -0.0153(4) 0.9258(4) 0.0743(17) Uani 1 1 d . . .
H59 H 0.6339 -0.0108 0.9686 0.089 Uiso 1 1 calc R . .
C60 C 0.5586(5) 0.0455(3) 0.8906(3) 0.0595(13) Uani 1 1 d . . .
H60 H 0.6058 0.0916 0.9112 0.071 Uiso 1 1 calc R . .
B1 B 0.3857(4) 0.3379(3) 0.6561(3) 0.0426(12) Uani 1 1 d . . .
B2 B 0.4548(4) 0.1123(3) 0.7878(3) 0.0391(11) Uani 1 1 d . . .
C61 C 0.3813(8) 0.2937(12) 0.1944(6) 0.153(6) Uani 1 1 d . . .
C62 C 0.4118(8) 0.3642(7) 0.2378(7) 0.124(3) Uani 1 1 d . . .
H62 H 0.4030 0.4079 0.2167 0.149 Uiso 1 1 calc R . .
C63 C 0.4534(8) 0.3703(8) 0.3089(7) 0.132(4) Uani 1 1 d . . .
H63 H 0.4749 0.4192 0.3382 0.158 Uiso 1 1 calc R . .
C64 C 0.4667(9) 0.3112(9) 0.3417(7) 0.131(4) Uani 1 1 d . . .
H64 H 0.4931 0.3183 0.3935 0.158 Uiso 1 1 calc R . .
C65 C 0.4427(10) 0.2417(10) 0.3014(9) 0.148(4) Uani 1 1 d . . .
H65 H 0.4583 0.1997 0.3240 0.177 Uiso 1 1 calc R . .
C66 C 0.3963(10) 0.2314(8) 0.2286(9) 0.143(4) Uani 1 1 d . . .
H66 H 0.3740 0.1821 0.2005 0.172 Uiso 1 1 calc R . .
C67 C 0.3366(13) 0.2890(9) 0.1149(9) 0.196(6) Uiso 1 1 d . . .
H67A H 0.3182 0.2362 0.0906 0.294 Uiso 1 1 calc R . .
H67B H 0.3920 0.3141 0.0954 0.294 Uiso 1 1 calc R . .
H67C H 0.2697 0.3137 0.1060 0.294 Uiso 1 1 calc R . .
C68 C 0.9542(10) 0.5634(6) 0.0165(6) 0.110(3) Uani 1 1 d . . .
C69 C 0.8978(9) 0.5085(7) -0.0422(6) 0.121(3) Uani 1 1 d . . .
H69 H 0.8274 0.5144 -0.0713 0.146 Uiso 1 1 calc R . .
C70 C 1.0553(9) 0.5546(7) 0.0577(5) 0.114(3) Uani 1 1 d . . .
H70 H 1.0938 0.5931 0.0979 0.137 Uiso 1 1 calc R . .
C71 C 0.9002(19) 0.6202(17) 0.0215(15) 0.152(9) Uani 0.50 1 d P . .
H71A H 0.8300 0.6095 -0.0167 0.229 Uiso 0.50 1 calc PR . .
H71B H 0.9442 0.6647 0.0153 0.229 Uiso 0.50 1 calc PR . .
H71C H 0.8852 0.6293 0.0698 0.229 Uiso 0.50 1 calc PR . .
C72 C 0.0918(12) 1.0571(7) 0.0497(9) 0.239(8) Uiso 1 1 d D . .
C73 C -0.0007(9) 0.9332(5) 0.0104(6) 0.144(4) Uiso 1 1 d D . .
H73 H -0.0015 0.8827 0.0176 0.173 Uiso 1 1 calc R . .
C74 C 0.0886(11) 0.9825(7) 0.0605(7) 0.204(6) Uiso 1 1 d D . .
H74 H 0.1413 0.9666 0.0978 0.245 Uiso 1 1 calc R . .
C75 C 0.175(3) 1.1181(12) 0.0924(19) 0.32(2) Uiso 0.50 1 d PD . .
H75A H 0.1607 1.1643 0.0736 0.483 Uiso 0.50 1 calc PR . .
H75B H 0.2482 1.1063 0.0889 0.483 Uiso 0.50 1 calc PR . .
H75C H 0.1726 1.1252 0.1437 0.483 Uiso 0.50 1 calc PR . .
Li1 Li 0.9266(9) 0.2829(7) 0.2584(6) 0.077(3) Uani 1 1 d . . .
O1 O 1.0639(5) 0.3220(3) 0.3336(3) 0.1145(18) Uiso 1 1 d D A .
C76 C 1.1592(9) 0.2846(6) 0.3421(6) 0.138(4) Uiso 1 1 d D . .
H76A H 1.1895 0.2830 0.3945 0.166 Uiso 1 1 calc R A .
H76B H 1.2165 0.3131 0.3258 0.166 Uiso 1 1 calc R . .
C77 C 1.1335(12) 0.2076(7) 0.2994(8) 0.192(6) Uiso 1 1 d D A .
H77A H 1.2008 0.1834 0.3064 0.288 Uiso 1 1 calc R . .
H77B H 1.1047 0.2091 0.2473 0.288 Uiso 1 1 calc R . .
H77C H 1.0777 0.1790 0.3160 0.288 Uiso 1 1 calc R . .
C78 C 1.0906(9) 0.3930(6) 0.3750(6) 0.142(4) Uiso 1 1 d D . .
H78A H 1.1452 0.4221 0.3570 0.171 Uiso 1 1 calc R A .
H78B H 1.1258 0.3898 0.4265 0.171 Uiso 1 1 calc R . .
C79 C 0.9956(11) 0.4324(7) 0.3729(7) 0.177(5) Uiso 1 1 d D A .
H79A H 1.0187 0.4821 0.4043 0.265 Uiso 1 1 calc R . .
H79B H 0.9410 0.4037 0.3904 0.265 Uiso 1 1 calc R . .
H79C H 0.9626 0.4380 0.3224 0.265 Uiso 1 1 calc R . .
O2 O 0.7802(6) 0.2735(4) 0.2787(4) 0.129(2) Uiso 1 1 d D A .
C80 C 0.7537(10) 0.2392(7) 0.3368(7) 0.150(4) Uiso 1 1 d D . .
H80A H 0.6856 0.2024 0.3179 0.180 Uiso 1 1 calc R A .
H80B H 0.7438 0.2777 0.3767 0.180 Uiso 1 1 calc R . .
C81 C 0.856(3) 0.200(2) 0.363(2) 0.45(2) Uiso 1 1 d D A .
H81A H 0.8466 0.1758 0.4040 0.679 Uiso 1 1 calc R . .
H81B H 0.9221 0.2375 0.3800 0.679 Uiso 1 1 calc R . .
H81C H 0.8632 0.1624 0.3230 0.679 Uiso 1 1 calc R . .
C82 C 0.6865(9) 0.3044(7) 0.2450(6) 0.133(3) Uiso 1 1 d D . .
H82A H 0.6698 0.3439 0.2812 0.160 Uiso 1 1 calc R A .
H82B H 0.6217 0.2648 0.2272 0.160 Uiso 1 1 calc R . .
C83 C 0.7069(14) 0.3369(9) 0.1833(8) 0.201(7) Uiso 1 1 d D A .
H83A H 0.6408 0.3573 0.1596 0.302 Uiso 1 1 calc R . .
H83B H 0.7241 0.2979 0.1479 0.302 Uiso 1 1 calc R . .
H83C H 0.7695 0.3773 0.2014 0.302 Uiso 1 1 calc R . .
O3 O 0.8856(11) 0.3572(9) 0.1939(8) 0.192(5) Uiso 0.67 1 d PD A .
C84 C 0.9613(15) 0.3998(10) 0.1625(11) 0.160(7) Uiso 0.67 1 d PD . .
H84A H 0.9932 0.4490 0.1946 0.192 Uiso 0.67 1 calc PR A .
H84B H 0.9232 0.4080 0.1132 0.192 Uiso 0.67 1 calc PR . .
C85 C 1.0478(12) 0.3499(8) 0.1588(9) 0.122(5) Uiso 0.67 1 d PD A .
H85A H 1.1049 0.3741 0.1399 0.183 Uiso 0.67 1 calc PR . .
H85B H 1.0142 0.3021 0.1260 0.183 Uiso 0.67 1 calc PR . .
H85C H 1.0814 0.3407 0.2079 0.183 Uiso 0.67 1 calc PR . .
C86 C 0.7902(15) 0.3965(11) 0.1954(11) 0.165(7) Uiso 0.67 1 d PD . .
H86A H 0.7483 0.3993 0.1451 0.198 Uiso 0.67 1 calc PR A .
H86B H 0.8135 0.4481 0.2243 0.198 Uiso 0.67 1 calc PR . .
C87 C 0.7236(16) 0.3517(13) 0.2298(14) 0.177 Uiso 0.67 1 d PD A .
H87A H 0.6587 0.3760 0.2346 0.265 Uiso 0.67 1 calc PR . .
H87B H 0.7678 0.3475 0.2784 0.265 Uiso 0.67 1 calc PR . .
H87C H 0.6995 0.3015 0.1995 0.265 Uiso 0.67 1 calc PR . .
O4 O 0.9304(9) 0.2383(6) 0.1702(6) 0.135(3) Uiso 0.650(10) 1 d PD A 1
C88 C 0.898(2) 0.1515(11) 0.1505(14) 0.200(7) Uiso 0.650(10) 1 d PD A 1
H88A H 0.9603 0.1265 0.1402 0.240 Uiso 0.650(10) 1 calc PR A 1
H88B H 0.8765 0.1326 0.1915 0.240 Uiso 0.650(10) 1 calc PR A 1
C89 C 0.8035(12) 0.1364(8) 0.0851(8) 0.115(3) Uiso 0.650(10) 1 d PD A 1
H89A H 0.7783 0.0822 0.0716 0.172 Uiso 0.650(10) 1 calc PR A 1
H89B H 0.8262 0.1540 0.0446 0.172 Uiso 0.650(10) 1 calc PR A 1
H89C H 0.7430 0.1628 0.0956 0.172 Uiso 0.650(10) 1 calc PR A 1
C90 C 0.9966(19) 0.2625(13) 0.1263(13) 0.189(7) Uiso 0.650(10) 1 d PD A 1
H90A H 0.9702 0.2327 0.0760 0.226 Uiso 0.650(10) 1 calc PR A 1
H90B H 1.0742 0.2548 0.1466 0.226 Uiso 0.650(10) 1 calc PR A 1
C91 C 0.991(3) 0.3397(14) 0.1247(19) 0.282(13) Uiso 0.650(10) 1 d PD A 1
H91A H 1.0368 0.3565 0.0941 0.423 Uiso 0.650(10) 1 calc PR A 1
H91B H 1.0182 0.3690 0.1746 0.423 Uiso 0.650(10) 1 calc PR A 1
H91C H 0.9141 0.3469 0.1043 0.423 Uiso 0.650(10) 1 calc PR A 1
O4' O 0.8611(9) 0.1902(6) 0.2432(5) 0.135(3) Uiso 0.68 1 d PD A 2
C88' C 0.837(2) 0.1506(11) 0.2996(10) 0.200(7) Uiso 0.68 1 d PD A 2
H88C H 0.8888 0.1133 0.3091 0.240 Uiso 0.683(10) 1 calc PR A 2
H88D H 0.7607 0.1236 0.2824 0.240 Uiso 0.683(10) 1 calc PR A 2
C89' C 0.8487(13) 0.2056(9) 0.3681(7) 0.115(3) Uiso 0.68 1 d PD A 2
H89D H 0.8402 0.1787 0.4072 0.172 Uiso 0.683(10) 1 calc PR A 2
H89E H 0.7917 0.2389 0.3599 0.172 Uiso 0.683(10) 1 calc PR A 2
H89F H 0.9221 0.2355 0.3824 0.172 Uiso 0.683(10) 1 calc PR A 2
C90' C 0.855(2) 0.1324(11) 0.1761(11) 0.189(7) Uiso 0.68 1 d PD A 2
H90C H 0.9182 0.1030 0.1839 0.226 Uiso 0.683(10) 1 calc PR A 2
H90D H 0.7849 0.0977 0.1611 0.226 Uiso 0.683(10) 1 calc PR A 2
C91' C 0.862(3) 0.1813(18) 0.1217(12) 0.282(13) Uiso 0.68 1 d PD A 2
H91D H 0.8590 0.1501 0.0745 0.423 Uiso 0.683(10) 1 calc PR A 2
H91E H 0.9309 0.2158 0.1389 0.423 Uiso 0.683(10) 1 calc PR A 2
H91F H 0.7989 0.2101 0.1158 0.423 Uiso 0.683(10) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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
N2 In1 N1 127.00(14) . . ?
N2 In1 N4 141.77(15) . . ?
N1 In1 N4 67.06(14) . . ?
N2 In1 N3 67.41(13) . . ?
N1 In1 N3 143.32(14) . . ?
N4 In1 N3 125.73(13) . . ?
N2 In1 B2 33.91(15) . . ?
N1 In1 B2 147.74(15) . . ?
N4 In1 B2 145.20(14) . . ?
N3 In1 B2 33.50(15) . . ?
N2 In1 B1 145.71(14) . . ?
N1 In1 B1 33.62(16) . . ?
N4 In1 B1 33.46(16) . . ?
N3 In1 B1 146.83(14) . . ?
B2 In1 B1 178.41(16) . . ?
C1 N1 B1 131.0(4) . . ?
C1 N1 In1 135.1(3) . . ?
B1 N1 In1 91.3(3) . . ?
C13 N2 B2 129.5(4) . . ?
C13 N2 In1 134.5(3) . . ?
B2 N2 In1 90.9(3) . . ?
C25 N3 B2 131.3(4) . . ?
C25 N3 In1 135.3(3) . . ?
B2 N3 In1 90.9(3) . . ?
C37 N4 B1 132.7(4) . . ?
C37 N4 In1 134.2(3) . . ?
B1 N4 In1 91.4(3) . . ?
C2 C1 N1 119.5(5) . . ?
C2 C1 C6 119.6(5) . . ?
N1 C1 C6 120.8(5) . . ?
C3 C2 C1 119.1(6) . . ?
C3 C2 C7 120.5(6) . . ?
C1 C2 C7 120.4(5) . . ?
C4 C3 C2 121.3(7) . . ?
C3 C4 C5 120.3(6) . . ?
C4 C5 C6 120.6(7) . . ?
C5 C6 C1 118.8(6) . . ?
C5 C6 C10 119.0(6) . . ?
C1 C6 C10 122.3(5) . . ?
C9 C7 C2 112.4(6) . . ?
C9 C7 C8 112.1(6) . . ?
C2 C7 C8 113.7(6) . . ?
C6 C10 C11 111.5(7) . . ?
C6 C10 C12 110.5(7) . . ?
C11 C10 C12 111.0(6) . . ?
N2 C13 C14 121.5(4) . . ?
N2 C13 C18 119.4(4) . . ?
C14 C13 C18 119.1(4) . . ?
C15 C14 C13 119.5(5) . . ?
C15 C14 C19 118.7(5) . . ?
C13 C14 C19 121.8(4) . . ?
C16 C15 C14 120.9(5) . . ?
C17 C16 C15 119.7(5) . . ?
C16 C17 C18 121.6(6) . . ?
C17 C18 C13 119.2(5) . . ?
C17 C18 C22 120.8(5) . . ?
C13 C18 C22 119.9(4) . . ?
C20 C19 C14 112.7(5) . . ?
C20 C19 C21 110.3(5) . . ?
C14 C19 C21 110.7(5) . . ?
C24 C22 C18 115.3(6) . . ?
C24 C22 C23 111.4(8) . . ?
C18 C22 C23 110.1(6) . . ?
N3 C25 C26 121.0(4) . . ?
N3 C25 C30 119.2(4) . . ?
C26 C25 C30 119.7(4) . . ?
C27 C26 C25 118.2(5) . . ?
C27 C26 C31 119.7(5) . . ?
C25 C26 C31 122.1(4) . . ?
C28 C27 C26 121.8(5) . . ?
C27 C28 C29 119.8(5) . . ?
C28 C29 C30 121.6(5) . . ?
C29 C30 C25 118.8(5) . . ?
C29 C30 C34 120.7(5) . . ?
C25 C30 C34 120.4(4) . . ?
C26 C31 C32 110.5(6) . . ?
C26 C31 C33 111.8(5) . . ?
C32 C31 C33 110.7(5) . . ?
C35 C34 C36 110.7(5) . . ?
C35 C34 C30 113.1(5) . . ?
C36 C34 C30 114.1(5) . . ?
N4 C37 C42 119.3(4) . . ?
N4 C37 C38 121.2(4) . . ?
C42 C37 C38 119.4(4) . . ?
C39 C38 C37 119.1(5) . . ?
C39 C38 C43 120.1(4) . . ?
C37 C38 C43 120.7(4) . . ?
C40 C39 C38 121.3(5) . . ?
C39 C40 C41 119.8(5) . . ?
C40 C41 C42 121.1(5) . . ?
C41 C42 C37 119.3(5) . . ?
C41 C42 C46 121.0(5) . . ?
C37 C42 C46 119.7(4) . . ?
C45 C43 C38 114.5(4) . . ?
C45 C43 C44 110.0(5) . . ?
C38 C43 C44 110.4(4) . . ?
C47 C46 C42 111.9(5) . . ?
C47 C46 C48 111.3(5) . . ?
C42 C46 C48 114.2(5) . . ?
C54 C49 C50 117.2(5) . . ?
C54 C49 B1 121.0(4) . . ?
C50 C49 B1 121.8(5) . . ?
C51 C50 C49 121.1(6) . . ?
C52 C51 C50 120.8(6) . . ?
C51 C52 C53 119.4(5) . . ?
C52 C53 C54 119.7(6) . . ?
C49 C54 C53 121.8(5) . . ?
C56 C55 C60 115.1(5) . . ?
C56 C55 B2 122.6(5) . . ?
C60 C55 B2 122.2(4) . . ?
C57 C56 C55 123.0(7) . . ?
C58 C57 C56 120.0(7) . . ?
C59 C58 C57 119.5(6) . . ?
C58 C59 C60 120.0(6) . . ?
C59 C60 C55 122.5(6) . . ?
N4 B1 N1 110.3(4) . . ?
N4 B1 C49 124.4(4) . . ?
N1 B1 C49 125.3(4) . . ?
N4 B1 In1 55.2(2) . . ?
N1 B1 In1 55.1(2) . . ?
C49 B1 In1 177.3(3) . . ?
N3 B2 N2 110.8(4) . . ?
N3 B2 C55 124.9(4) . . ?
N2 B2 C55 124.3(4) . . ?
N3 B2 In1 55.6(2) . . ?
N2 B2 In1 55.2(2) . . ?
C55 B2 In1 179.2(4) . . ?
C62 C61 C66 117.9(11) . . ?
C62 C61 C67 117.7(17) . . ?
C66 C61 C67 124.4(17) . . ?
C63 C62 C61 119.2(13) . . ?
C62 C63 C64 123.1(13) . . ?
C63 C64 C65 119.8(13) . . ?
C64 C65 C66 119.9(15) . . ?
C65 C66 C61 119.9(14) . . ?
C71 C68 C70 129.1(17) . . ?
C71 C68 C69 110.6(18) . . ?
C70 C68 C69 120.2(11) . . ?
C70 C69 C68 118.7(11) 2_765 . ?
C69 C70 C68 121.0(9) 2_765 . ?
C74 C72 C75 124.7(9) . . ?
C74 C72 C73 112.4(7) . 2_575 ?
C75 C72 C73 123.0(8) . 2_575 ?
C74 C73 C72 134.1(10) . 2_575 ?
C72 C74 C73 113.5(8) . . ?
O4' Li1 O4 72.4(7) . . ?
O4' Li1 O1 123.6(7) . . ?
O4 Li1 O1 120.2(7) . . ?
O4' Li1 O2 65.4(5) . . ?
O4 Li1 O2 115.5(7) . . ?
O1 Li1 O2 123.4(6) . . ?
O4' Li1 O3 125.5(8) . . ?
O4 Li1 O3 74.7(7) . . ?
O1 Li1 O3 110.4(7) . . ?
O2 Li1 O3 92.5(6) . . ?
C78 O1 C76 109.8(8) . . ?
C78 O1 Li1 126.3(7) . . ?
C76 O1 Li1 122.7(7) . . ?
O1 C76 C77 111.5(9) . . ?
O1 C78 C79 112.6(10) . . ?
C82 O2 C80 107.6(8) . . ?
C82 O2 Li1 126.9(7) . . ?
C80 O2 Li1 125.2(7) . . ?
O2 C80 C81 103.0(13) . . ?
O2 C82 C83 110.0(9) . . ?
C86 O3 C84 109.1(14) . . ?
C86 O3 Li1 121.3(11) . . ?
C84 O3 Li1 125.8(11) . . ?
O3 C84 C85 102.6(12) . . ?
O3 C86 C87 104.6(13) . . ?
C90 O4 C88 110.8(17) . . ?
C90 O4 Li1 127.7(13) . . ?
C88 O4 Li1 116.7(13) . . ?
C89 C88 O4 106.6(14) . . ?
O4 C90 C91 109.4(16) . . ?
C88' O4' C90' 108.0(13) . . ?
C88' O4' Li1 125.8(11) . . ?
C90' O4' Li1 123.5(11) . . ?
O4' C88' C89' 109.5(13) . . ?
C91' C90' O4' 100.9(14) . . ?
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
In1 N2 2.123(4) . ?
In1 N1 2.129(4) . ?
In1 N4 2.132(3) . ?
In1 N3 2.133(3) . ?
In1 B2 2.585(5) . ?
In1 B1 2.596(5) . ?
N1 C1 1.412(6) . ?
N1 B1 1.437(7) . ?
N2 C13 1.403(6) . ?
N2 B2 1.442(6) . ?
N3 C25 1.411(5) . ?
N3 B2 1.427(6) . ?
N4 C37 1.406(6) . ?
N4 B1 1.431(6) . ?
C1 C2 1.408(8) . ?
C1 C6 1.413(8) . ?
C2 C3 1.388(8) . ?
C2 C7 1.513(9) . ?
C3 C4 1.372(12) . ?
C4 C5 1.379(12) . ?
C5 C6 1.406(9) . ?
C6 C10 1.518(10) . ?
C7 C9 1.501(11) . ?
C7 C8 1.528(9) . ?
C10 C11 1.519(11) . ?
C10 C12 1.542(13) . ?
C13 C14 1.410(7) . ?
C13 C18 1.412(7) . ?
C14 C15 1.398(7) . ?
C14 C19 1.510(7) . ?
C15 C16 1.387(9) . ?
C16 C17 1.364(9) . ?
C17 C18 1.399(7) . ?
C18 C22 1.525(8) . ?
C19 C20 1.505(8) . ?
C19 C21 1.513(9) . ?
C22 C24 1.460(10) . ?
C22 C23 1.572(11) . ?
C25 C26 1.411(7) . ?
C25 C30 1.416(6) . ?
C26 C27 1.399(7) . ?
C26 C31 1.517(8) . ?
C27 C28 1.360(8) . ?
C28 C29 1.372(8) . ?
C29 C30 1.383(7) . ?
C30 C34 1.521(7) . ?
C31 C32 1.542(9) . ?
C31 C33 1.548(9) . ?
C34 C35 1.507(9) . ?
C34 C36 1.510(9) . ?
C37 C42 1.408(7) . ?
C37 C38 1.414(7) . ?
C38 C39 1.396(7) . ?
C38 C43 1.521(7) . ?
C39 C40 1.374(8) . ?
C40 C41 1.379(8) . ?
C41 C42 1.395(7) . ?
C42 C46 1.522(8) . ?
C43 C45 1.514(7) . ?
C43 C44 1.527(7) . ?
C46 C47 1.514(9) . ?
C46 C48 1.527(9) . ?
C49 C54 1.381(7) . ?
C49 C50 1.395(7) . ?
C49 B1 1.598(7) . ?
C50 C51 1.391(8) . ?
C51 C52 1.369(9) . ?
C52 C53 1.378(9) . ?
C53 C54 1.405(7) . ?
C55 C56 1.382(8) . ?
C55 C60 1.391(7) . ?
C55 B2 1.597(7) . ?
C56 C57 1.375(9) . ?
C57 C58 1.371(11) . ?
C58 C59 1.355(10) . ?
C59 C60 1.388(7) . ?
C61 C62 1.379(18) . ?
C61 C66 1.401(18) . ?
C61 C67 1.474(17) . ?
C62 C63 1.316(14) . ?
C63 C64 1.333(15) . ?
C64 C65 1.339(16) . ?
C65 C66 1.350(16) . ?
C68 C71 1.29(2) . ?
C68 C70 1.361(14) . ?
C68 C69 1.375(13) . ?
C69 C70 1.361(15) 2_765 ?
C70 C69 1.361(15) 2_765 ?
C72 C74 1.405(8) . ?
C72 C75 1.442(8) . ?
C72 C73 1.457(8) 2_575 ?
C73 C74 1.416(9) . ?
C73 C72 1.457(8) 2_575 ?
Li1 O4' 1.755(15) . ?
Li1 O4 1.770(16) . ?
Li1 O1 1.950(12) . ?
Li1 O2 1.971(13) . ?
Li1 O3 1.991(18) . ?
O1 C78 1.370(10) . ?
O1 C76 1.420(10) . ?
C76 C77 1.470(12) . ?
C78 C79 1.443(12) . ?
O2 C82 1.409(10) . ?
O2 C80 1.451(11) . ?
C80 C81 1.539(18) . ?
C82 C83 1.469(13) . ?
O3 C86 1.455(15) . ?
O3 C84 1.472(14) . ?
C84 C85 1.487(15) . ?
C86 C87 1.456(16) . ?
O4 C90 1.410(16) . ?
O4 C88 1.556(17) . ?
C88 C89 1.467(17) . ?
C90 C91 1.418(17) . ?
O4' C88' 1.465(15) . ?
O4' C90' 1.510(16) . ?
C88' C89' 1.486(17) . ?
C90' C91' 1.485(17) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 In1 N1 C1 25.0(5) . . . . ?
N4 In1 N1 C1 163.5(5) . . . . ?
N3 In1 N1 C1 -76.9(5) . . . . ?
B2 In1 N1 C1 -16.2(6) . . . . ?
B1 In1 N1 C1 162.3(6) . . . . ?
N2 In1 N1 B1 -137.3(3) . . . . ?
N4 In1 N1 B1 1.2(3) . . . . ?
N3 In1 N1 B1 120.8(3) . . . . ?
B2 In1 N1 B1 -178.5(3) . . . . ?
N1 In1 N2 C13 13.9(5) . . . . ?
N4 In1 N2 C13 -85.7(5) . . . . ?
N3 In1 N2 C13 154.7(5) . . . . ?
B2 In1 N2 C13 154.9(6) . . . . ?
B1 In1 N2 C13 -27.8(6) . . . . ?
N1 In1 N2 B2 -141.0(3) . . . . ?
N4 In1 N2 B2 119.3(3) . . . . ?
N3 In1 N2 B2 -0.3(2) . . . . ?
B1 In1 N2 B2 177.2(3) . . . . ?
N2 In1 N3 C25 162.8(5) . . . . ?
N1 In1 N3 C25 -75.0(5) . . . . ?
N4 In1 N3 C25 24.3(5) . . . . ?
B2 In1 N3 C25 162.6(6) . . . . ?
B1 In1 N3 C25 -14.6(6) . . . . ?
N2 In1 N3 B2 0.3(3) . . . . ?
N1 In1 N3 B2 122.4(3) . . . . ?
N4 In1 N3 B2 -138.2(3) . . . . ?
B1 In1 N3 B2 -177.2(3) . . . . ?
N2 In1 N4 C37 -74.1(5) . . . . ?
N1 In1 N4 C37 164.7(5) . . . . ?
N3 In1 N4 C37 24.5(5) . . . . ?
B2 In1 N4 C37 -15.7(6) . . . . ?
B1 In1 N4 C37 165.9(6) . . . . ?
N2 In1 N4 B1 120.0(3) . . . . ?
N1 In1 N4 B1 -1.2(3) . . . . ?
N3 In1 N4 B1 -141.4(3) . . . . ?
B2 In1 N4 B1 178.5(3) . . . . ?
B1 N1 C1 C2 -115.2(6) . . . . ?
In1 N1 C1 C2 88.6(6) . . . . ?
B1 N1 C1 C6 67.7(7) . . . . ?
In1 N1 C1 C6 -88.5(6) . . . . ?
N1 C1 C2 C3 175.9(6) . . . . ?
C6 C1 C2 C3 -7.0(10) . . . . ?
N1 C1 C2 C7 -3.7(9) . . . . ?
C6 C1 C2 C7 173.4(6) . . . . ?
C1 C2 C3 C4 4.4(13) . . . . ?
C7 C2 C3 C4 -176.1(9) . . . . ?
C2 C3 C4 C5 0.5(16) . . . . ?
C3 C4 C5 C6 -2.6(15) . . . . ?
C4 C5 C6 C1 -0.1(12) . . . . ?
C4 C5 C6 C10 178.8(8) . . . . ?
C2 C1 C6 C5 4.9(9) . . . . ?
N1 C1 C6 C5 -178.0(6) . . . . ?
C2 C1 C6 C10 -174.0(6) . . . . ?
N1 C1 C6 C10 3.1(9) . . . . ?
C3 C2 C7 C9 -98.8(8) . . . . ?
C1 C2 C7 C9 80.8(8) . . . . ?
C3 C2 C7 C8 29.9(10) . . . . ?
C1 C2 C7 C8 -150.6(6) . . . . ?
C5 C6 C10 C11 66.3(9) . . . . ?
C1 C6 C10 C11 -114.8(7) . . . . ?
C5 C6 C10 C12 -57.7(9) . . . . ?
C1 C6 C10 C12 121.2(7) . . . . ?
B2 N2 C13 C14 59.2(7) . . . . ?
In1 N2 C13 C14 -87.5(5) . . . . ?
B2 N2 C13 C18 -122.4(5) . . . . ?
In1 N2 C13 C18 90.9(5) . . . . ?
N2 C13 C14 C15 -179.3(5) . . . . ?
C18 C13 C14 C15 2.2(7) . . . . ?
N2 C13 C14 C19 2.6(7) . . . . ?
C18 C13 C14 C19 -175.8(5) . . . . ?
C13 C14 C15 C16 -1.2(9) . . . . ?
C19 C14 C15 C16 176.9(6) . . . . ?
C14 C15 C16 C17 -0.1(10) . . . . ?
C15 C16 C17 C18 0.3(11) . . . . ?
C16 C17 C18 C13 0.8(10) . . . . ?
C16 C17 C18 C22 -178.0(6) . . . . ?
N2 C13 C18 C17 179.4(5) . . . . ?
C14 C13 C18 C17 -2.1(8) . . . . ?
N2 C13 C18 C22 -1.7(7) . . . . ?
C14 C13 C18 C22 176.8(5) . . . . ?
C15 C14 C19 C20 62.3(7) . . . . ?
C13 C14 C19 C20 -119.6(6) . . . . ?
C15 C14 C19 C21 -61.7(7) . . . . ?
C13 C14 C19 C21 116.3(6) . . . . ?
C17 C18 C22 C24 21.8(11) . . . . ?
C13 C18 C22 C24 -157.1(9) . . . . ?
C17 C18 C22 C23 -105.4(7) . . . . ?
C13 C18 C22 C23 75.8(7) . . . . ?
B2 N3 C25 C26 68.7(6) . . . . ?
In1 N3 C25 C26 -87.8(5) . . . . ?
B2 N3 C25 C30 -115.1(5) . . . . ?
In1 N3 C25 C30 88.4(5) . . . . ?
N3 C25 C26 C27 178.6(4) . . . . ?
C30 C25 C26 C27 2.4(7) . . . . ?
N3 C25 C26 C31 -1.3(7) . . . . ?
C30 C25 C26 C31 -177.5(5) . . . . ?
C25 C26 C27 C28 -1.0(8) . . . . ?
C31 C26 C27 C28 178.9(6) . . . . ?
C26 C27 C28 C29 -1.1(9) . . . . ?
C27 C28 C29 C30 1.8(9) . . . . ?
C28 C29 C30 C25 -0.4(8) . . . . ?
C28 C29 C30 C34 -177.1(5) . . . . ?
N3 C25 C30 C29 -178.0(4) . . . . ?
C26 C25 C30 C29 -1.7(7) . . . . ?
N3 C25 C30 C34 -1.3(6) . . . . ?
C26 C25 C30 C34 175.0(4) . . . . ?
C27 C26 C31 C32 -57.4(7) . . . . ?
C25 C26 C31 C32 122.5(5) . . . . ?
C27 C26 C31 C33 66.5(7) . . . . ?
C25 C26 C31 C33 -113.6(5) . . . . ?
C29 C30 C34 C35 -104.3(6) . . . . ?
C25 C30 C34 C35 79.0(6) . . . . ?
C29 C30 C34 C36 23.5(8) . . . . ?
C25 C30 C34 C36 -153.2(5) . . . . ?
B1 N4 C37 C42 -118.8(5) . . . . ?
In1 N4 C37 C42 80.6(5) . . . . ?
B1 N4 C37 C38 63.0(6) . . . . ?
In1 N4 C37 C38 -97.6(5) . . . . ?
N4 C37 C38 C39 179.0(4) . . . . ?
C42 C37 C38 C39 0.7(6) . . . . ?
N4 C37 C38 C43 2.6(6) . . . . ?
C42 C37 C38 C43 -175.6(4) . . . . ?
C37 C38 C39 C40 -0.4(7) . . . . ?
C43 C38 C39 C40 175.9(4) . . . . ?
C38 C39 C40 C41 0.0(8) . . . . ?
C39 C40 C41 C42 0.1(8) . . . . ?
C40 C41 C42 C37 0.2(7) . . . . ?
C40 C41 C42 C46 -178.5(5) . . . . ?
N4 C37 C42 C41 -178.9(4) . . . . ?
C38 C37 C42 C41 -0.6(7) . . . . ?
N4 C37 C42 C46 -0.1(6) . . . . ?
C38 C37 C42 C46 178.1(4) . . . . ?
C39 C38 C43 C45 27.3(6) . . . . ?
C37 C38 C43 C45 -156.4(4) . . . . ?
C39 C38 C43 C44 -97.5(5) . . . . ?
C37 C38 C43 C44 78.8(5) . . . . ?
C41 C42 C46 C47 -104.5(6) . . . . ?
C37 C42 C46 C47 76.8(6) . . . . ?
C41 C42 C46 C48 23.1(8) . . . . ?
C37 C42 C46 C48 -155.6(5) . . . . ?
C54 C49 C50 C51 0.0(8) . . . . ?
B1 C49 C50 C51 -179.2(5) . . . . ?
C49 C50 C51 C52 -0.1(10) . . . . ?
C50 C51 C52 C53 0.0(10) . . . . ?
C51 C52 C53 C54 0.2(9) . . . . ?
C50 C49 C54 C53 0.2(8) . . . . ?
B1 C49 C54 C53 179.4(5) . . . . ?
C52 C53 C54 C49 -0.3(8) . . . . ?
C60 C55 C56 C57 -1.6(11) . . . . ?
B2 C55 C56 C57 -177.0(7) . . . . ?
C55 C56 C57 C58 0.9(14) . . . . ?
C56 C57 C58 C59 -0.8(13) . . . . ?
C57 C58 C59 C60 1.4(11) . . . . ?
C58 C59 C60 C55 -2.2(9) . . . . ?
C56 C55 C60 C59 2.3(8) . . . . ?
B2 C55 C60 C59 177.7(5) . . . . ?
C37 N4 B1 N1 -164.5(4) . . . . ?
In1 N4 B1 N1 1.8(4) . . . . ?
C37 N4 B1 C49 17.0(8) . . . . ?
In1 N4 B1 C49 -176.8(4) . . . . ?
C37 N4 B1 In1 -166.2(5) . . . . ?
C1 N1 B1 N4 -165.2(5) . . . . ?
In1 N1 B1 N4 -1.8(4) . . . . ?
C1 N1 B1 C49 13.3(8) . . . . ?
In1 N1 B1 C49 176.8(4) . . . . ?
C1 N1 B1 In1 -163.5(6) . . . . ?
C54 C49 B1 N4 14.0(7) . . . . ?
C50 C49 B1 N4 -166.8(5) . . . . ?
C54 C49 B1 N1 -164.3(5) . . . . ?
C50 C49 B1 N1 14.9(7) . . . . ?
C54 C49 B1 In1 -67(8) . . . . ?
C50 C49 B1 In1 112(8) . . . . ?
N2 In1 B1 N4 -108.1(3) . . . . ?
N1 In1 B1 N4 178.0(4) . . . . ?
N3 In1 B1 N4 67.7(4) . . . . ?
B2 In1 B1 N4 -33(6) . . . . ?
N2 In1 B1 N1 74.0(4) . . . . ?
N4 In1 B1 N1 -178.0(4) . . . . ?
N3 In1 B1 N1 -110.3(3) . . . . ?
B2 In1 B1 N1 149(5) . . . . ?
N2 In1 B1 C49 -25(8) . . . . ?
N1 In1 B1 C49 -99(8) . . . . ?
N4 In1 B1 C49 83(8) . . . . ?
N3 In1 B1 C49 150(8) . . . . ?
B2 In1 B1 C49 50(11) . . . . ?
C25 N3 B2 N2 -164.1(4) . . . . ?
In1 N3 B2 N2 -0.4(4) . . . . ?
C25 N3 B2 C55 15.5(8) . . . . ?
In1 N3 B2 C55 179.3(4) . . . . ?
C25 N3 B2 In1 -163.7(5) . . . . ?
C13 N2 B2 N3 -156.6(4) . . . . ?
In1 N2 B2 N3 0.4(4) . . . . ?
C13 N2 B2 C55 23.8(7) . . . . ?
In1 N2 B2 C55 -179.3(4) . . . . ?
C13 N2 B2 In1 -156.9(5) . . . . ?
C56 C55 B2 N3 -164.9(5) . . . . ?
C60 C55 B2 N3 20.0(7) . . . . ?
C56 C55 B2 N2 14.7(8) . . . . ?
C60 C55 B2 N2 -160.4(5) . . . . ?
C56 C55 B2 In1 -36(24) . . . . ?
C60 C55 B2 In1 149(24) . . . . ?
N2 In1 B2 N3 -179.6(4) . . . . ?
N1 In1 B2 N3 -109.2(3) . . . . ?
N4 In1 B2 N3 71.3(4) . . . . ?
B1 In1 B2 N3 103(5) . . . . ?
N1 In1 B2 N2 70.4(4) . . . . ?
N4 In1 B2 N2 -109.1(3) . . . . ?
N3 In1 B2 N2 179.6(4) . . . . ?
B1 In1 B2 N2 -77(5) . . . . ?
N2 In1 B2 C55 51(24) . . . . ?
N1 In1 B2 C55 122(24) . . . . ?
N4 In1 B2 C55 -58(24) . . . . ?
N3 In1 B2 C55 -129(24) . . . . ?
B1 In1 B2 C55 -26(27) . . . . ?
C66 C61 C62 C63 -0.1(15) . . . . ?
C67 C61 C62 C63 -179.1(10) . . . . ?
C61 C62 C63 C64 -0.7(15) . . . . ?
C62 C63 C64 C65 3.6(17) . . . . ?
C63 C64 C65 C66 -5.7(18) . . . . ?
C64 C65 C66 C61 4.9(18) . . . . ?
C62 C61 C66 C65 -2.1(16) . . . . ?
C67 C61 C66 C65 177.0(11) . . . . ?
C71 C68 C69 C70 177.5(14) . . . 2_765 ?
C70 C68 C69 C70 0.4(15) . . . 2_765 ?
C71 C68 C70 C69 -176.9(16) . . . 2_765 ?
C69 C68 C70 C69 -0.4(15) . . . 2_765 ?
C75 C72 C74 C73 -179(3) . . . . ?
C73 C72 C74 C73 1(3) 2_575 . . . ?
C72 C73 C74 C72 -1(3) 2_575 . . . ?
O4' Li1 O1 C78 -143.3(10) . . . . ?
O4 Li1 O1 C78 128.7(10) . . . . ?
O2 Li1 O1 C78 -62.6(11) . . . . ?
O3 Li1 O1 C78 44.9(11) . . . . ?
O4' Li1 O1 C76 50.1(12) . . . . ?
O4 Li1 O1 C76 -37.9(12) . . . . ?
O2 Li1 O1 C76 130.8(9) . . . . ?
O3 Li1 O1 C76 -121.7(9) . . . . ?
C78 O1 C76 C77 179.0(10) . . . . ?
Li1 O1 C76 C77 -12.5(14) . . . . ?
C76 O1 C78 C79 -176.0(10) . . . . ?
Li1 O1 C78 C79 16.0(15) . . . . ?
O4' Li1 O2 C82 -120.4(10) . . . . ?
O4 Li1 O2 C82 -66.4(12) . . . . ?
O1 Li1 O2 C82 124.4(10) . . . . ?
O3 Li1 O2 C82 7.9(11) . . . . ?
O4' Li1 O2 C80 66.2(10) . . . . ?
O4 Li1 O2 C80 120.2(10) . . . . ?
O1 Li1 O2 C80 -49.1(12) . . . . ?
O3 Li1 O2 C80 -165.5(9) . . . . ?
C82 O2 C80 C81 174(2) . . . . ?
Li1 O2 C80 C81 -12(2) . . . . ?
C80 O2 C82 C83 -177.4(11) . . . . ?
Li1 O2 C82 C83 8.3(15) . . . . ?
O4' Li1 O3 C86 77.8(18) . . . . ?
O4 Li1 O3 C86 132.4(15) . . . . ?
O1 Li1 O3 C86 -110.6(15) . . . . ?
O2 Li1 O3 C86 16.6(16) . . . . ?
O4' Li1 O3 C84 -126.5(15) . . . . ?
O4 Li1 O3 C84 -72.0(15) . . . . ?
O1 Li1 O3 C84 45.0(17) . . . . ?
O2 Li1 O3 C84 172.2(15) . . . . ?
C86 O3 C84 C85 -175.2(16) . . . . ?
Li1 O3 C84 C85 27(2) . . . . ?
C84 O3 C86 C87 -177.8(18) . . . . ?
Li1 O3 C86 C87 -18(2) . . . . ?
O4' Li1 O4 C90 -164.5(16) . . . . ?
O1 Li1 O4 C90 -45.4(18) . . . . ?
O2 Li1 O4 C90 145.0(15) . . . . ?
O3 Li1 O4 C90 59.6(16) . . . . ?
O4' Li1 O4 C88 -11.4(12) . . . . ?
O1 Li1 O4 C88 107.8(13) . . . . ?
O2 Li1 O4 C88 -61.9(14) . . . . ?
O3 Li1 O4 C88 -147.2(13) . . . . ?
C90 O4 C88 C89 -81(2) . . . . ?
Li1 O4 C88 C89 121.3(17) . . . . ?
C88 O4 C90 C91 158(2) . . . . ?
Li1 O4 C90 C91 -47(3) . . . . ?
O4 Li1 O4' C88' 163.9(16) . . . . ?
O1 Li1 O4' C88' 49.0(18) . . . . ?
O2 Li1 O4' C88' -66.0(15) . . . . ?
O3 Li1 O4' C88' -140.5(15) . . . . ?
O4 Li1 O4' C90' 4.7(14) . . . . ?
O1 Li1 O4' C90' -110.3(15) . . . . ?
O2 Li1 O4' C90' 134.7(15) . . . . ?
O3 Li1 O4' C90' 60.3(17) . . . . ?
C90' O4' C88' C89' 176.6(17) . . . . ?
Li1 O4' C88' C89' 15(2) . . . . ?
C88' O4' C90' C91' 171(2) . . . . ?
Li1 O4' C90' C91' -27(3) . . . . ?
