#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:23:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179058 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/20/4302091.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_4302091
loop_
_publ_author_name
'Tatyana V. Mahrova'
'Georgy K. Fukin'
'Anton V. Cherkasov'
'Alexander A. Trifonov'
'Noureddine Ajellal'
'Jean-François Carpentier'
_publ_contact_author             G.K.Fukin
_publ_contact_author_email       gera@iomc.ras.ru
_publ_section_title
;
Yttrium Complexes Supported by Linked Bis(amide) Ligand: Synthesis,
Structure, and Catalytic Activity in the Ring-Opening Polymerization of
Cyclic Esters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4258
_journal_page_last               4266
_journal_paper_doi               10.1021/ic802427f
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C40 H78 B2 Li N2 O6 Y'
_chemical_formula_weight         800.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.0810(4)
_cell_length_b                   16.8673(4)
_cell_length_c                   35.3301(8)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     9583.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0980
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            89381
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_T_max  0.8437
_exptl_absorpt_correction_T_min  0.5837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         10988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0663P)²+0.6228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1219
_reflns_number_gt                7247
_reflns_number_total             10988
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802427f_si_002_3.cif
_cod_data_source_block           ynbm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_sg_symbol_H-M      Pbca
_cod_database_code               4302091
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
Y1 Y 0.027268(14) -0.156119(14) 0.132134(6) 0.01741(8) Uani 1 1 d . . .
N1 N -0.03148(12) -0.10681(11) 0.08217(6) 0.0158(4) Uani 1 1 d . . .
O1 O 0.64538(12) -0.13569(12) 0.13659(5) 0.0338(5) Uani 1 1 d . . .
B1 B -0.0789(2) -0.2165(2) 0.17746(10) 0.0320(8) Uani 1 1 d . . .
H4BA H -0.015(2) -0.236(2) 0.1857(10) 0.053(10) Uiso 1 1 d . . .
H2BA H -0.078(2) -0.150(2) 0.1761(10) 0.062(11) Uiso 1 1 d . . .
H3BA H -0.0905(19) -0.2262(18) 0.1475(10) 0.045(9) Uiso 1 1 d . . .
H1BA H -0.127(2) -0.243(2) 0.1975(10) 0.061(10) Uiso 1 1 d . . .
Li1 Li 0.5531(3) -0.0909(3) 0.17501(13) 0.0282(11) Uani 1 1 d . . .
C1 C -0.09673(14) -0.05767(14) 0.06780(7) 0.0173(5) Uani 1 1 d . . .
N2 N 0.08119(12) -0.23852(12) 0.09197(6) 0.0178(4) Uani 1 1 d . . .
O2 O 0.57724(12) 0.00667(12) 0.14162(5) 0.0313(5) Uani 1 1 d . . .
B2 B 0.1318(2) -0.0636(2) 0.16540(10) 0.0269(7) Uani 1 1 d . . .
H1BB H 0.1800(19) -0.0268(19) 0.1782(9) 0.046(9) Uiso 1 1 d . . .
H2BB H 0.069(2) -0.0560(18) 0.1756(9) 0.047(9) Uiso 1 1 d . . .
H3BB H 0.1473(18) -0.1250(19) 0.1701(8) 0.037(8) Uiso 1 1 d . . .
H4BB H 0.1292(19) -0.0581(19) 0.1325(9) 0.046(9) Uiso 1 1 d . . .
C2 C -0.11041(15) 0.01875(15) 0.08263(7) 0.0198(5) Uani 1 1 d . . .
O3 O 0.44826(12) -0.04189(12) 0.20474(5) 0.0333(5) Uani 1 1 d . . .
C3 C -0.17648(16) 0.06361(15) 0.06872(7) 0.0220(6) Uani 1 1 d . . .
H3A H -0.1861 0.1150 0.0788 0.026 Uiso 1 1 calc R . .
O4 O 0.44957(12) -0.13598(11) 0.14302(5) 0.0273(4) Uani 1 1 d . . .
C4 C -0.22820(16) 0.03532(16) 0.04077(7) 0.0233(6) Uani 1 1 d . . .
H4A H -0.2730 0.0668 0.0317 0.028 Uiso 1 1 calc R . .
O5 O 0.56739(13) -0.19310(13) 0.20837(5) 0.0340(5) Uani 1 1 d . . .
C5 C -0.21414(15) -0.03984(16) 0.02595(7) 0.0214(6) Uani 1 1 d . . .
H5A H -0.2499 -0.0597 0.0068 0.026 Uiso 1 1 calc R . .
O6 O 0.63527(13) -0.05022(14) 0.21806(6) 0.0421(6) Uani 1 1 d . . .
C6 C -0.14863(15) -0.08631(15) 0.03878(7) 0.0183(5) Uani 1 1 d . . .
C7 C -0.05545(17) 0.05377(15) 0.11343(8) 0.0241(6) Uani 1 1 d . . .
H7A H -0.0050 0.0194 0.1154 0.029 Uiso 1 1 calc R . .
C8 C -0.09927(19) 0.05169(18) 0.15189(8) 0.0337(7) Uani 1 1 d . . .
H8A H -0.1177 -0.0025 0.1573 0.051 Uiso 1 1 calc R . .
H8B H -0.1475 0.0872 0.1514 0.051 Uiso 1 1 calc R . .
H8C H -0.0606 0.0691 0.1717 0.051 Uiso 1 1 calc R . .
C9 C -0.02585(18) 0.13735(16) 0.10412(9) 0.0321(7) Uani 1 1 d . . .
H9A H 0.0020 0.1373 0.0794 0.048 Uiso 1 1 calc R . .
H9B H 0.0132 0.1552 0.1236 0.048 Uiso 1 1 calc R . .
H9C H -0.0737 0.1733 0.1033 0.048 Uiso 1 1 calc R . .
C10 C -0.13499(16) -0.16854(15) 0.02242(7) 0.0212(6) Uani 1 1 d . . .
H10A H -0.0744 -0.1809 0.0247 0.025 Uiso 1 1 calc R . .
C11 C -0.15818(18) -0.17530(17) -0.01947(8) 0.0295(7) Uani 1 1 d . . .
H11A H -0.1271 -0.1358 -0.0341 0.044 Uiso 1 1 calc R . .
H11B H -0.2180 -0.1660 -0.0225 0.044 Uiso 1 1 calc R . .
H11C H -0.1443 -0.2285 -0.0287 0.044 Uiso 1 1 calc R . .
C12 C -0.18262(18) -0.22976(17) 0.04620(8) 0.0307(7) Uani 1 1 d . . .
H12A H -0.1668 -0.2243 0.0729 0.046 Uiso 1 1 calc R . .
H12B H -0.1689 -0.2833 0.0374 0.046 Uiso 1 1 calc R . .
H12C H -0.2425 -0.2207 0.0435 0.046 Uiso 1 1 calc R . .
C13 C 0.04494(14) -0.11089(14) 0.06250(7) 0.0163(5) Uani 1 1 d . . .
C14 C 0.07313(16) -0.03780(15) 0.04083(8) 0.0227(6) Uani 1 1 d . . .
H14A H 0.0693 -0.0480 0.0136 0.034 Uiso 1 1 calc R . .
H14B H 0.1308 -0.0255 0.0475 0.034 Uiso 1 1 calc R . .
H14C H 0.0374 0.0072 0.0474 0.034 Uiso 1 1 calc R . .
C15 C 0.09911(15) -0.17335(14) 0.06722(7) 0.0176(5) Uani 1 1 d . . .
C16 C 0.18785(16) -0.16676(15) 0.05361(8) 0.0241(6) Uani 1 1 d . . .
H16A H 0.1901 -0.1778 0.0264 0.036 Uiso 1 1 calc R . .
H16B H 0.2225 -0.2051 0.0672 0.036 Uiso 1 1 calc R . .
H16C H 0.2085 -0.1130 0.0584 0.036 Uiso 1 1 calc R . .
C17 C 0.11652(15) -0.31317(15) 0.08306(7) 0.0186(5) Uani 1 1 d . . .
C18 C 0.08957(16) -0.35612(15) 0.05082(7) 0.0211(6) Uani 1 1 d . . .
C19 C 0.12286(16) -0.43093(15) 0.04396(8) 0.0227(6) Uani 1 1 d . . .
H19A H 0.1052 -0.4593 0.0222 0.027 Uiso 1 1 calc R . .
C20 C 0.18076(16) -0.46528(16) 0.06773(8) 0.0256(6) Uani 1 1 d . . .
H20A H 0.2018 -0.5169 0.0627 0.031 Uiso 1 1 calc R . .
C21 C 0.20747(16) -0.42301(16) 0.09897(8) 0.0255(6) Uani 1 1 d . . .
H21A H 0.2475 -0.4461 0.1154 0.031 Uiso 1 1 calc R . .
C22 C 0.17740(15) -0.34760(15) 0.10709(8) 0.0227(6) Uani 1 1 d . . .
C23 C 0.02495(16) -0.32232(15) 0.02390(8) 0.0232(6) Uani 1 1 d . . .
H23A H -0.0059 -0.2797 0.0376 0.028 Uiso 1 1 calc R . .
C24 C -0.03822(17) -0.38420(17) 0.01110(9) 0.0309(7) Uani 1 1 d . . .
H24A H -0.0642 -0.4085 0.0333 0.046 Uiso 1 1 calc R . .
H24B H -0.0100 -0.4251 -0.0038 0.046 Uiso 1 1 calc R . .
H24C H -0.0810 -0.3587 -0.0044 0.046 Uiso 1 1 calc R . .
C25 C 0.06489(18) -0.28498(18) -0.01114(8) 0.0310(7) Uani 1 1 d . . .
H25A H 0.1056 -0.2451 -0.0033 0.047 Uiso 1 1 calc R . .
H25B H 0.0218 -0.2598 -0.0266 0.047 Uiso 1 1 calc R . .
H25C H 0.0928 -0.3262 -0.0260 0.047 Uiso 1 1 calc R . .
C26 C 0.21222(18) -0.30402(17) 0.14078(9) 0.0313(7) Uani 1 1 d . . .
H26A H 0.1956 -0.2471 0.1384 0.038 Uiso 1 1 calc R . .
C27 C 0.1772(2) -0.3352(2) 0.17795(10) 0.0512(10) Uani 1 1 d . . .
H27A H 0.1163 -0.3331 0.1772 0.077 Uiso 1 1 calc R . .
H27B H 0.1975 -0.3025 0.1989 0.077 Uiso 1 1 calc R . .
H27C H 0.1952 -0.3902 0.1817 0.077 Uiso 1 1 calc R . .
C28 C 0.3073(2) -0.3074(2) 0.14205(11) 0.0505(9) Uani 1 1 d . . .
H28A H 0.3300 -0.2873 0.1181 0.076 Uiso 1 1 calc R . .
H28B H 0.3253 -0.3623 0.1458 0.076 Uiso 1 1 calc R . .
H28C H 0.3276 -0.2746 0.1630 0.076 Uiso 1 1 calc R . .
C29 C 0.5080(2) -0.2557(2) 0.21301(9) 0.0429(8) Uani 1 1 d . . .
H29A H 0.5307 -0.2960 0.2301 0.064 Uiso 1 1 calc R . .
H29B H 0.4961 -0.2798 0.1884 0.064 Uiso 1 1 calc R . .
H29C H 0.4565 -0.2341 0.2237 0.064 Uiso 1 1 calc R . .
C30 C 0.6116(2) -0.1781(2) 0.24239(9) 0.0477(9) Uani 1 1 d . . .
H30A H 0.6387 -0.2274 0.2514 0.057 Uiso 1 1 calc R . .
H30B H 0.5729 -0.1596 0.2623 0.057 Uiso 1 1 calc R . .
C31 C 0.6759(2) -0.1160(2) 0.23466(10) 0.0494(9) Uani 1 1 d . . .
H31A H 0.7034 -0.1000 0.2585 0.059 Uiso 1 1 calc R . .
H31B H 0.7188 -0.1370 0.2172 0.059 Uiso 1 1 calc R . .
C32 C 0.6842(3) 0.0202(3) 0.21918(11) 0.0661(12) Uani 1 1 d . . .
H32A H 0.7155 0.0221 0.2430 0.099 Uiso 1 1 calc R . .
H32B H 0.6477 0.0666 0.2175 0.099 Uiso 1 1 calc R . .
H32C H 0.7231 0.0204 0.1978 0.099 Uiso 1 1 calc R . .
C33 C 0.45703(19) -0.14787(18) 0.10336(8) 0.0352(7) Uani 1 1 d . . .
H33A H 0.4044 -0.1681 0.0933 0.053 Uiso 1 1 calc R . .
H33B H 0.5014 -0.1863 0.0983 0.053 Uiso 1 1 calc R . .
H33C H 0.4705 -0.0974 0.0911 0.053 Uiso 1 1 calc R . .
C34 C 0.37603(18) -0.09279(19) 0.15190(9) 0.0352(7) Uani 1 1 d . . .
H34A H 0.3264 -0.1229 0.1437 0.042 Uiso 1 1 calc R . .
H34B H 0.3763 -0.0411 0.1386 0.042 Uiso 1 1 calc R . .
C35 C 0.37348(18) -0.08002(19) 0.19381(9) 0.0358(7) Uani 1 1 d . . .
H35A H 0.3251 -0.0467 0.2006 0.043 Uiso 1 1 calc R . .
H35B H 0.3681 -0.1315 0.2070 0.043 Uiso 1 1 calc R . .
C36 C 0.4465(2) -0.0176(2) 0.24341(9) 0.0522(10) Uani 1 1 d . . .
H36A H 0.3911 0.0028 0.2496 0.078 Uiso 1 1 calc R . .
H36B H 0.4879 0.0242 0.2475 0.078 Uiso 1 1 calc R . .
H36C H 0.4593 -0.0630 0.2597 0.078 Uiso 1 1 calc R . .
C37 C 0.5229(2) 0.0712(2) 0.13470(10) 0.0471(9) Uani 1 1 d . . .
H37A H 0.5503 0.1095 0.1180 0.071 Uiso 1 1 calc R . .
H37B H 0.5089 0.0970 0.1587 0.071 Uiso 1 1 calc R . .
H37C H 0.4720 0.0518 0.1226 0.071 Uiso 1 1 calc R . .
C38 C 0.6324(2) -0.0069(2) 0.11144(10) 0.0451(9) Uani 1 1 d . . .
H38A H 0.6642 0.0420 0.1060 0.054 Uiso 1 1 calc R . .
H38B H 0.6005 -0.0212 0.0884 0.054 Uiso 1 1 calc R . .
C39 C 0.6904(2) -0.0720(2) 0.12125(10) 0.0421(8) Uani 1 1 d . . .
H39A H 0.7205 -0.0897 0.0983 0.051 Uiso 1 1 calc R . .
H39B H 0.7318 -0.0530 0.1399 0.051 Uiso 1 1 calc R . .
C40 C 0.6938(2) -0.20565(19) 0.14014(9) 0.0392(8) Uani 1 1 d . . .
H40A H 0.7308 -0.2105 0.1182 0.059 Uiso 1 1 calc R . .
H40B H 0.6569 -0.2519 0.1413 0.059 Uiso 1 1 calc R . .
H40C H 0.7270 -0.2029 0.1634 0.059 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'
B B 0.0013 0.0007 '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'
Y Y -2.7962 3.5667 '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 Y1 N1 83.53(7) . . ?
N2 Y1 B1 114.98(10) . . ?
N1 Y1 B1 111.87(10) . . ?
N2 Y1 B2 115.20(10) . . ?
N1 Y1 B2 115.04(9) . . ?
B1 Y1 B2 113.07(12) . . ?
N2 Y1 C15 33.70(7) . . ?
N1 Y1 C15 61.01(7) . . ?
B1 Y1 C15 144.17(10) . . ?
B2 Y1 C15 100.43(10) . . ?
N2 Y1 C13 61.53(7) . . ?
N1 Y1 C13 33.05(7) . . ?
B1 Y1 C13 141.85(10) . . ?
B2 Y1 C13 100.55(9) . . ?
C15 Y1 C13 30.86(7) . . ?
N2 Y1 H4BA 105.4(8) . . ?
N1 Y1 H4BA 136.6(8) . . ?
B1 Y1 H4BA 25.7(8) . . ?
B2 Y1 H4BA 99.5(8) . . ?
C15 Y1 H4BA 139.1(8) . . ?
C13 Y1 H4BA 159.4(8) . . ?
N2 Y1 H2BA 139.9(9) . . ?
N1 Y1 H2BA 102.2(9) . . ?
B1 Y1 H2BA 26.0(9) . . ?
B2 Y1 H2BA 98.4(9) . . ?
C15 Y1 H2BA 159.0(9) . . ?
C13 Y1 H2BA 135.1(9) . . ?
H4BA Y1 H2BA 44.8(11) . . ?
N2 Y1 H3BA 98.9(8) . . ?
N1 Y1 H3BA 91.7(8) . . ?
B1 Y1 H3BA 25.3(8) . . ?
B2 Y1 H3BA 137.9(8) . . ?
C15 Y1 H3BA 121.3(8) . . ?
C13 Y1 H3BA 117.7(8) . . ?
H4BA Y1 H3BA 45.3(11) . . ?
H2BA Y1 H3BA 42.0(11) . . ?
N2 Y1 H2BB 139.9(8) . . ?
N1 Y1 H2BB 112.1(7) . . ?
B1 Y1 H2BB 93.8(8) . . ?
B2 Y1 H2BB 24.8(8) . . ?
C15 Y1 H2BB 121.8(8) . . ?
C13 Y1 H2BB 111.9(8) . . ?
H4BA Y1 H2BB 88.4(11) . . ?
H2BA Y1 H2BB 74.9(12) . . ?
H3BA Y1 H2BB 116.4(12) . . ?
N2 Y1 H3BB 100.6(7) . . ?
N1 Y1 H3BB 136.0(7) . . ?
B1 Y1 H3BB 105.9(7) . . ?
B2 Y1 H3BB 24.7(7) . . ?
C15 Y1 H3BB 99.2(7) . . ?
C13 Y1 H3BB 112.1(7) . . ?
H4BA Y1 H3BB 85.0(11) . . ?
H2BA Y1 H3BB 101.8(12) . . ?
H3BA Y1 H3BB 129.9(11) . . ?
H2BB Y1 H3BB 42.3(10) . . ?
N2 Y1 H4BB 100.2(8) . . ?
N1 Y1 H4BB 92.2(8) . . ?
B1 Y1 H4BB 138.6(8) . . ?
B2 Y1 H4BB 26.9(8) . . ?
C15 Y1 H4BB 76.7(8) . . ?
C13 Y1 H4BB 73.7(8) . . ?
H4BA Y1 H4BB 126.2(11) . . ?
H2BA Y1 H4BB 118.9(12) . . ?
H3BA Y1 H4BB 160.8(11) . . ?
H2BB Y1 H4BB 45.1(10) . . ?
H3BB Y1 H4BB 43.7(10) . . ?
C13 N1 C1 119.44(19) . . ?
C13 N1 Y1 90.16(13) . . ?
C1 N1 Y1 146.19(16) . . ?
C39 O1 C40 112.8(2) . . ?
C39 O1 Li1 109.3(2) . . ?
C40 O1 Li1 128.0(2) . . ?
Y1 B1 H4BA 70.6(17) . . ?
Y1 B1 H2BA 64.4(18) . . ?
H4BA B1 H2BA 107(3) . . ?
Y1 B1 H3BA 64.2(16) . . ?
H4BA B1 H3BA 111(2) . . ?
H2BA B1 H3BA 96(2) . . ?
Y1 B1 H1BA 178.9(19) . . ?
H4BA B1 H1BA 110(2) . . ?
H2BA B1 H1BA 115(3) . . ?
H3BA B1 H1BA 116(2) . . ?
O2 Li1 O5 162.8(3) . . ?
O2 Li1 O6 92.0(2) . . ?
O5 Li1 O6 78.21(18) . . ?
O2 Li1 O1 77.82(17) . . ?
O5 Li1 O1 89.5(2) . . ?
O6 Li1 O1 97.8(2) . . ?
O2 Li1 O4 97.3(2) . . ?
O5 Li1 O4 95.1(2) . . ?
O6 Li1 O4 165.9(3) . . ?
O1 Li1 O4 94.5(2) . . ?
O2 Li1 O3 96.9(2) . . ?
O5 Li1 O3 97.3(2) . . ?
O6 Li1 O3 90.8(2) . . ?
O1 Li1 O3 170.0(3) . . ?
O4 Li1 O3 77.63(17) . . ?
C6 C1 C2 119.5(2) . . ?
C6 C1 N1 119.6(2) . . ?
C2 C1 N1 120.9(2) . . ?
C17 N2 C15 117.7(2) . . ?
C17 N2 Y1 151.14(17) . . ?
C15 N2 Y1 89.31(14) . . ?
C38 O2 C37 112.6(2) . . ?
C38 O2 Li1 115.0(2) . . ?
C37 O2 Li1 126.6(2) . . ?
Y1 B2 H1BB 175.4(17) . . ?
Y1 B2 H2BB 67.3(16) . . ?
H1BB B2 H2BB 117(2) . . ?
Y1 B2 H3BB 68.8(16) . . ?
H1BB B2 H3BB 109(2) . . ?
H2BB B2 H3BB 106(2) . . ?
Y1 B2 H4BB 64.6(16) . . ?
H1BB B2 H4BB 113(2) . . ?
H2BB B2 H4BB 107(2) . . ?
H3BB B2 H4BB 104(2) . . ?
C3 C2 C1 119.0(2) . . ?
C3 C2 C7 119.0(2) . . ?
C1 C2 C7 122.0(2) . . ?
C35 O3 C36 112.0(2) . . ?
C35 O3 Li1 110.9(2) . . ?
C36 O3 Li1 126.4(2) . . ?
C4 C3 C2 121.7(2) . . ?
C4 C3 H3A 119.2 . . ?
C2 C3 H3A 119.2 . . ?
C33 O4 C34 111.1(2) . . ?
C33 O4 Li1 120.2(2) . . ?
C34 O4 Li1 110.3(2) . . ?
C3 C4 C5 119.2(2) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
C30 O5 C29 111.6(2) . . ?
C30 O5 Li1 112.6(2) . . ?
C29 O5 Li1 126.6(2) . . ?
C6 C5 C4 121.0(2) . . ?
C6 C5 H5A 119.5 . . ?
C4 C5 H5A 119.5 . . ?
C31 O6 C32 112.8(3) . . ?
C31 O6 Li1 109.3(2) . . ?
C32 O6 Li1 129.1(3) . . ?
C5 C6 C1 119.6(2) . . ?
C5 C6 C10 120.1(2) . . ?
C1 C6 C10 120.3(2) . . ?
C2 C7 C9 112.7(2) . . ?
C2 C7 C8 111.0(2) . . ?
C9 C7 C8 110.9(2) . . ?
C2 C7 H7A 107.3 . . ?
C9 C7 H7A 107.3 . . ?
C8 C7 H7A 107.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 113.6(2) . . ?
C6 C10 C12 109.5(2) . . ?
C11 C10 C12 110.9(2) . . ?
C6 C10 H10A 107.5 . . ?
C11 C10 H10A 107.5 . . ?
C12 C10 H10A 107.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 N1 121.8(2) . . ?
C15 C13 C14 119.5(2) . . ?
N1 C13 C14 117.9(2) . . ?
C15 C13 Y1 74.28(14) . . ?
N1 C13 Y1 56.79(11) . . ?
C14 C13 Y1 138.55(17) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 N2 122.2(2) . . ?
C13 C15 C16 120.2(2) . . ?
N2 C15 C16 116.1(2) . . ?
C13 C15 Y1 74.86(14) . . ?
N2 C15 Y1 56.99(12) . . ?
C16 C15 Y1 134.18(17) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C18 120.7(2) . . ?
N2 C17 C22 120.5(2) . . ?
C18 C17 C22 118.8(2) . . ?
C19 C18 C17 119.0(2) . . ?
C19 C18 C23 119.6(2) . . ?
C17 C18 C23 121.3(2) . . ?
C20 C19 C18 122.2(3) . . ?
C20 C19 H19A 118.9 . . ?
C18 C19 H19A 118.9 . . ?
C19 C20 C21 118.6(2) . . ?
C19 C20 H20A 120.7 . . ?
C21 C20 H20A 120.7 . . ?
C20 C21 C22 121.9(3) . . ?
C20 C21 H21A 119.1 . . ?
C22 C21 H21A 119.1 . . ?
C21 C22 C17 119.4(2) . . ?
C21 C22 C26 118.7(2) . . ?
C17 C22 C26 121.9(2) . . ?
C18 C23 C24 112.6(2) . . ?
C18 C23 C25 112.0(2) . . ?
C24 C23 C25 108.7(2) . . ?
C18 C23 H23A 107.8 . . ?
C24 C23 H23A 107.8 . . ?
C25 C23 H23A 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C27 112.0(2) . . ?
C22 C26 C28 112.1(3) . . ?
C27 C26 C28 109.4(3) . . ?
C22 C26 H26A 107.7 . . ?
C27 C26 H26A 107.7 . . ?
C28 C26 H26A 107.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O5 C29 H29A 109.5 . . ?
O5 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O5 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O5 C30 C31 108.4(3) . . ?
O5 C30 H30A 110.0 . . ?
C31 C30 H30A 110.0 . . ?
O5 C30 H30B 110.0 . . ?
C31 C30 H30B 110.0 . . ?
H30A C30 H30B 108.4 . . ?
O6 C31 C30 107.8(3) . . ?
O6 C31 H31A 110.1 . . ?
C30 C31 H31A 110.1 . . ?
O6 C31 H31B 110.1 . . ?
C30 C31 H31B 110.1 . . ?
H31A C31 H31B 108.5 . . ?
O6 C32 H32A 109.5 . . ?
O6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O4 C33 H33A 109.5 . . ?
O4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O4 C34 C35 108.3(2) . . ?
O4 C34 H34A 110.0 . . ?
C35 C34 H34A 110.0 . . ?
O4 C34 H34B 110.0 . . ?
C35 C34 H34B 110.0 . . ?
H34A C34 H34B 108.4 . . ?
O3 C35 C34 108.2(2) . . ?
O3 C35 H35A 110.1 . . ?
C34 C35 H35A 110.1 . . ?
O3 C35 H35B 110.1 . . ?
C34 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
O3 C36 H36A 109.5 . . ?
O3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O2 C37 H37A 109.5 . . ?
O2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O2 C38 C39 109.9(3) . . ?
O2 C38 H38A 109.7 . . ?
C39 C38 H38A 109.7 . . ?
O2 C38 H38B 109.7 . . ?
C39 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
O1 C39 C38 109.4(2) . . ?
O1 C39 H39A 109.8 . . ?
C38 C39 H39A 109.8 . . ?
O1 C39 H39B 109.8 . . ?
C38 C39 H39B 109.8 . . ?
H39A C39 H39B 108.2 . . ?
O1 C40 H40A 109.5 . . ?
O1 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O1 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
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
Y1 N2 2.167(2) . ?
Y1 N1 2.168(2) . ?
Y1 B1 2.552(3) . ?
Y1 B2 2.578(3) . ?
Y1 C15 2.584(2) . ?
Y1 C13 2.591(2) . ?
Y1 H4BA 2.42(3) . ?
Y1 H2BA 2.30(4) . ?
Y1 H3BA 2.30(3) . ?
Y1 H2BB 2.38(3) . ?
Y1 H3BB 2.41(3) . ?
Y1 H4BB 2.33(3) . ?
N1 C13 1.413(3) . ?
N1 C1 1.430(3) . ?
O1 C39 1.404(4) . ?
O1 C40 1.419(4) . ?
O1 Li1 2.148(5) . ?
B1 H4BA 1.11(3) . ?
B1 H2BA 1.12(3) . ?
B1 H3BA 1.09(3) . ?
B1 H1BA 1.14(3) . ?
Li1 O2 2.062(5) . ?
Li1 O5 2.100(5) . ?
Li1 O6 2.129(5) . ?
Li1 O4 2.151(5) . ?
Li1 O3 2.152(5) . ?
C1 C6 1.408(3) . ?
C1 C2 1.409(3) . ?
N2 C17 1.417(3) . ?
N2 C15 1.434(3) . ?
O2 C38 1.405(4) . ?
O2 C37 1.417(4) . ?
B2 H1BB 1.09(3) . ?
B2 H2BB 1.08(3) . ?
B2 H3BB 1.08(3) . ?
B2 H4BB 1.17(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.521(4) . ?
O3 C35 1.417(3) . ?
O3 C36 1.426(4) . ?
C3 C4 1.376(4) . ?
C3 H3A 0.9500 . ?
O4 C33 1.421(3) . ?
O4 C34 1.424(3) . ?
C4 C5 1.390(4) . ?
C4 H4A 0.9500 . ?
O5 C30 1.419(4) . ?
O5 C29 1.433(4) . ?
C5 C6 1.389(3) . ?
C5 H5A 0.9500 . ?
O6 C31 1.415(4) . ?
O6 C32 1.426(4) . ?
C6 C10 1.519(3) . ?
C7 C9 1.524(4) . ?
C7 C8 1.531(4) . ?
C7 H7A 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.531(4) . ?
C10 C12 1.536(4) . ?
C10 H10A 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.377(3) . ?
C13 C14 1.520(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.510(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.418(4) . ?
C17 C22 1.420(4) . ?
C18 C19 1.392(3) . ?
C18 C23 1.520(4) . ?
C19 C20 1.381(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.382(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.391(4) . ?
C21 H21A 0.9500 . ?
C22 C26 1.507(4) . ?
C23 C24 1.525(4) . ?
C23 C25 1.530(4) . ?
C23 H23A 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.523(5) . ?
C26 C28 1.531(4) . ?
C26 H26A 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.497(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.497(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.482(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
