#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/39/4313967.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_4313967
loop_
_publ_author_name
'Marcus Schiefer'
'N. Dastagiri Reddy'
'Hans-Jürgen Ahn'
'Andreas Stasch'
'Herbert W. Roesky'
'A. Christine Schlicker'
'Hans-Georg Schmidt'
'Mathias Noltemeyer'
'Denis Vidovic'
_publ_section_title
;
 Neutral and Ionic Aluminum, Gallium, and Indium Compounds Carrying Two or
 Three Terminal Ethynyl Groups
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4970
_journal_page_last               4976
_journal_paper_doi               10.1021/ic0342806
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C41 H75 Al Li N O5.5 Si4'
_chemical_formula_weight         816.30
_chemical_name_systematic
;
compound 1
;
_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                96.41(6)
_cell_angle_beta                 94.38(3)
_cell_angle_gamma                107.574(17)
_cell_formula_units_Z            4
_cell_length_a                   12.024(4)
_cell_length_b                   19.507(8)
_cell_length_c                   23.550(15)
_cell_measurement_temperature    200(2)
_cell_volume                     5198(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1123
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14045
_diffrn_reflns_theta_full        22.52
_diffrn_reflns_theta_max         22.52
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  0.9057
_exptl_absorpt_correction_T_min  0.8632
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.60
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1013
_refine_ls_number_reflns         13532
_refine_ls_number_restraints     1397
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          1.489
_refine_ls_shift/su_mean         0.031
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+8.6000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.2013
_reflns_number_gt                10315
_reflns_number_total             13532
_reflns_threshold_expression     2sigma(I)
_cod_data_source_file            ic0342806_01.cif
_cod_data_source_block           r1024
_cod_original_formula_sum        'C41 H75 Al Li N O5.50 Si4'
_cod_database_code               4313967
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
Al1 Al 0.79564(10) 0.15827(6) 0.15104(5) 0.0313(3) Uani 1 1 d U . .
Si1 Si 0.94404(10) 0.07347(7) 0.08793(5) 0.0432(3) Uani 1 1 d U . .
N1 N 0.9239(3) 0.12610(17) 0.14732(13) 0.0335(7) Uani 1 1 d U . .
Li1 Li 0.5939(6) 0.1257(4) 0.2185(3) 0.0506(15) Uani 1 1 d U . .
Al1' Al 1.14581(10) 0.34181(6) 0.70586(5) 0.0331(3) Uani 1 1 d U . .
N1' N 1.0144(3) 0.37094(17) 0.70554(13) 0.0340(7) Uani 1 1 d U . .
Si1' Si 1.00164(11) 0.44292(7) 0.75053(5) 0.0451(3) Uani 1 1 d U . .
Li1' Li 1.3906(6) 0.3882(4) 0.7567(3) 0.0515(15) Uani 1 1 d U . .
Si2 Si 0.44626(11) -0.06563(7) 0.10176(6) 0.0481(3) Uani 1 1 d U . .
Si2' Si 1.21311(17) 0.30301(10) 0.90819(6) 0.0752(5) Uani 1 1 d U . .
C3 C 0.6481(4) 0.0758(2) 0.13436(17) 0.0380(9) Uani 1 1 d U . .
Si3 Si 0.79576(14) 0.34571(8) 0.02384(6) 0.0606(4) Uani 1 1 d U . .
C1' C 1.1120(4) 0.2500(2) 0.65561(18) 0.0408(10) Uani 1 1 d U . .
Si3' Si 1.48133(11) 0.51252(7) 0.62838(6) 0.0484(3) Uani 1 1 d U . .
C3' C 1.2030(4) 0.3342(2) 0.78521(18) 0.0400(9) Uani 1 1 d U . .
C2 C 0.7973(4) 0.2221(3) 0.28140(19) 0.0469(10) Uani 1 1 d U . .
C1 C 0.7914(3) 0.1981(2) 0.23128(18) 0.0395(9) Uani 1 1 d U . .
C2' C 1.0853(4) 0.1945(2) 0.62239(19) 0.0446(10) Uani 1 1 d U . .
C4 C 0.5609(4) 0.0228(2) 0.12452(18) 0.0435(10) Uani 1 1 d U . .
Si4 Si 0.83590(14) 0.26286(9) 0.35711(6) 0.0630(4) Uani 1 1 d U . .
O24' O 1.4490(3) 0.30922(18) 0.73627(14) 0.0587(8) Uani 1 1 d U . .
Si4' Si 1.03383(12) 0.11173(7) 0.57078(5) 0.0480(3) Uani 1 1 d U . .
C4' C 1.2202(4) 0.3248(2) 0.83432(19) 0.0468(11) Uani 1 1 d U . .
C5 C 0.7886(3) 0.2304(2) 0.10118(18) 0.0380(9) Uani 1 1 d U . .
C5' C 1.2857(4) 0.4099(2) 0.68103(18) 0.0404(9) Uani 1 1 d U . .
C6' C 1.3707(4) 0.4488(2) 0.66328(18) 0.0431(10) Uani 1 1 d U . .
C6 C 0.7892(4) 0.2759(2) 0.07043(19) 0.0446(10) Uani 1 1 d U . .
C11 C 1.0169(3) 0.1525(2) 0.19399(17) 0.0359(9) Uani 1 1 d U . .
C11' C 0.9142(3) 0.3239(2) 0.66782(17) 0.0342(9) Uani 1 1 d U . .
C12 C 1.1001(4) 0.2215(2) 0.19651(19) 0.0431(10) Uani 1 1 d U . .
C12' C 0.8404(3) 0.2606(2) 0.68487(18) 0.0395(9) Uani 1 1 d U . .
C13 C 1.1922(4) 0.2443(3) 0.2410(2) 0.0571(12) Uani 1 1 d U . .
H13A H 1.2492 0.2907 0.2428 0.069 Uiso 1 1 calc R . .
C13' C 0.7481(4) 0.2147(3) 0.6459(2) 0.0516(11) Uani 1 1 d U . .
H13B H 0.6979 0.1720 0.6573 0.062 Uiso 1 1 calc R . .
C14 C 1.2024(5) 0.2015(3) 0.2819(2) 0.0663(14) Uani 1 1 d U . .
H14A H 1.2672 0.2177 0.3112 0.080 Uiso 1 1 calc R . .
C14' C 0.7282(4) 0.2299(3) 0.5913(2) 0.0606(13) Uani 1 1 d U . .
H14B H 0.6655 0.1977 0.5650 0.073 Uiso 1 1 calc R . .
C15 C 1.1198(5) 0.1358(3) 0.2808(2) 0.0619(13) Uani 1 1 d U . .
H15A H 1.1264 0.1072 0.3102 0.074 Uiso 1 1 calc R . .
C15' C 0.7996(4) 0.2919(3) 0.5752(2) 0.0548(12) Uani 1 1 d U . .
H15B H 0.7850 0.3026 0.5375 0.066 Uiso 1 1 calc R . .
C16 C 1.0252(4) 0.1095(2) 0.23717(18) 0.0456(10) Uani 1 1 d U . .
C16' C 0.8920(4) 0.3394(2) 0.61212(18) 0.0418(10) Uani 1 1 d U . .
C17 C 1.0970(4) 0.0696(3) 0.0931(2) 0.0701(15) Uani 1 1 d U . .
H17A H 1.1516 0.1180 0.0918 0.105 Uiso 1 1 calc R . .
H17B H 1.1048 0.0356 0.0609 0.105 Uiso 1 1 calc R . .
H17C H 1.1153 0.0530 0.1295 0.105 Uiso 1 1 calc R . .
C17' C 0.8795(6) 0.4734(3) 0.7211(3) 0.0853(19) Uani 1 1 d U . .
H17D H 0.8999 0.4948 0.6861 0.128 Uiso 1 1 calc R . .
H17E H 0.8664 0.5097 0.7498 0.128 Uiso 1 1 calc R . .
H17F H 0.8079 0.4316 0.7120 0.128 Uiso 1 1 calc R . .
C18 C 0.8421(5) -0.0215(3) 0.0784(3) 0.0812(18) Uani 1 1 d U . .
H18A H 0.8474 -0.0421 0.1142 0.122 Uiso 1 1 calc R . .
H18B H 0.8640 -0.0509 0.0473 0.122 Uiso 1 1 calc R . .
H18C H 0.7615 -0.0214 0.0687 0.122 Uiso 1 1 calc R . .
C18' C 0.9709(6) 0.4231(3) 0.8242(2) 0.0851(18) Uani 1 1 d U . .
H18D H 1.0350 0.4088 0.8423 0.128 Uiso 1 1 calc R . .
H18E H 0.8969 0.3834 0.8219 0.128 Uiso 1 1 calc R . .
H18F H 0.9646 0.4666 0.8471 0.128 Uiso 1 1 calc R . .
C19' C 1.1423(5) 0.5175(3) 0.7610(3) 0.0874(19) Uani 1 1 d U . .
H19A H 1.2035 0.5017 0.7803 0.131 Uiso 1 1 calc R . .
H19B H 1.1337 0.5598 0.7848 0.131 Uiso 1 1 calc R . .
H19C H 1.1644 0.5307 0.7236 0.131 Uiso 1 1 calc R . .
C19 C 0.9150(6) 0.1124(3) 0.0224(2) 0.0776(17) Uani 1 1 d U . .
H19D H 0.9659 0.1629 0.0260 0.116 Uiso 1 1 calc R . .
H19E H 0.8326 0.1109 0.0177 0.116 Uiso 1 1 calc R . .
H19F H 0.9311 0.0840 -0.0112 0.116 Uiso 1 1 calc R . .
C21 C 0.4907(5) -0.1327(3) 0.1400(2) 0.0671(14) Uani 1 1 d U . .
H21A H 0.5695 -0.1323 0.1315 0.101 Uiso 1 1 calc R . .
H21B H 0.4348 -0.1812 0.1272 0.101 Uiso 1 1 calc R . .
H21C H 0.4915 -0.1201 0.1815 0.101 Uiso 1 1 calc R . .
C21' C 1.3306(12) 0.2671(9) 0.9294(4) 0.230(7) Uani 1 1 d U . .
H21D H 1.4066 0.3049 0.9308 0.345 Uiso 1 1 calc R . .
H21E H 1.3275 0.2254 0.9013 0.345 Uiso 1 1 calc R . .
H21F H 1.3212 0.2518 0.9674 0.345 Uiso 1 1 calc R . .
C22 C 0.4436(6) -0.0912(3) 0.0237(2) 0.0807(18) Uani 1 1 d U . .
H22A H 0.5224 -0.0902 0.0151 0.121 Uiso 1 1 calc R . .
H22B H 0.4183 -0.0567 0.0029 0.121 Uiso 1 1 calc R . .
H22C H 0.3887 -0.1402 0.0117 0.121 Uiso 1 1 calc R . .
C22' C 1.2249(9) 0.3851(5) 0.9562(3) 0.140(3) Uani 1 1 d U . .
H22D H 1.2984 0.4227 0.9526 0.211 Uiso 1 1 calc R . .
H22E H 1.2242 0.3747 0.9959 0.211 Uiso 1 1 calc R . .
H22F H 1.1583 0.4022 0.9459 0.211 Uiso 1 1 calc R . .
C23 C 0.3026(4) -0.0597(3) 0.1211(3) 0.0760(16) Uani 1 1 d U . .
H23A H 0.2787 -0.0258 0.0989 0.114 Uiso 1 1 calc R . .
H23B H 0.3095 -0.0423 0.1623 0.114 Uiso 1 1 calc R . .
H23C H 0.2435 -0.1078 0.1122 0.114 Uiso 1 1 calc R . .
C23' C 1.0661(10) 0.2367(6) 0.9078(4) 0.192(5) Uani 1 1 d U . .
H23D H 1.0628 0.1902 0.8859 0.289 Uiso 1 1 calc R . .
H23E H 1.0064 0.2549 0.8900 0.289 Uiso 1 1 calc R . .
H23F H 1.0512 0.2297 0.9475 0.289 Uiso 1 1 calc R . .
O24 O 0.5067(3) 0.18795(17) 0.19855(14) 0.0565(8) Uani 1 1 d U . .
C25 C 0.5359(5) 0.2614(3) 0.2258(2) 0.0620(13) Uani 1 1 d U . .
H25A H 0.5962 0.2701 0.2592 0.074 Uiso 1 1 calc R . .
H25B H 0.4654 0.2702 0.2400 0.074 Uiso 1 1 calc R . .
C26 C 0.5817(4) 0.3120(3) 0.1840(3) 0.0680(14) Uani 1 1 d U . .
H26A H 0.6022 0.3627 0.2032 0.082 Uiso 1 1 calc R . .
H26B H 0.6540 0.3043 0.1711 0.082 Uiso 1 1 calc R . .
C26' C 1.3503(5) 0.1834(3) 0.7377(3) 0.0768(16) Uani 1 1 d U . .
H26C H 1.3371 0.1442 0.7622 0.092 Uiso 1 1 calc R . .
H26D H 1.2736 0.1899 0.7263 0.092 Uiso 1 1 calc R . .
O27' O 1.3990(4) 0.1636(2) 0.6882(2) 0.0851(12) Uani 1 1 d U . .
C27' C 1.4301(5) 0.2511(3) 0.7702(2) 0.0638(13) Uani 1 1 d U . .
H27A H 1.3962 0.2639 0.8054 0.077 Uiso 1 1 calc R . .
H27B H 1.5062 0.2441 0.7821 0.077 Uiso 1 1 calc R . .
O27 O 0.4972(3) 0.3006(2) 0.13584(19) 0.0796(11) Uani 1 1 d U . .
C28 C 0.4684(5) 0.2281(4) 0.1086(3) 0.0766(15) Uani 1 1 d U . .
H28A H 0.5393 0.2198 0.0943 0.092 Uiso 1 1 calc R . .
H28B H 0.4086 0.2198 0.0751 0.092 Uiso 1 1 calc R . .
C28' C 1.4948(5) 0.2897(3) 0.6841(2) 0.0644(13) Uani 1 1 d U . .
H28C H 1.5742 0.2859 0.6937 0.077 Uiso 1 1 calc R . .
H28D H 1.5017 0.3280 0.6591 0.077 Uiso 1 1 calc R . .
C29 C 0.4222(4) 0.1757(3) 0.1492(2) 0.0646(13) Uani 1 1 d U . .
H29A H 0.3483 0.1816 0.1615 0.077 Uiso 1 1 calc R . .
H29B H 0.4046 0.1253 0.1296 0.077 Uiso 1 1 calc R . .
C29' C 1.4164(5) 0.2195(3) 0.6530(3) 0.0762(15) Uani 1 1 d U . .
H29C H 1.3396 0.2249 0.6401 0.091 Uiso 1 1 calc R . .
H29D H 1.4511 0.2057 0.6184 0.091 Uiso 1 1 calc R . .
C31 C 0.9481(9) 0.4091(5) 0.0328(5) 0.186(5) Uani 1 1 d U . .
H31A H 0.9583 0.4385 0.0013 0.279 Uiso 1 1 calc R . .
H31B H 1.0036 0.3812 0.0321 0.279 Uiso 1 1 calc R . .
H31C H 0.9628 0.4409 0.0696 0.279 Uiso 1 1 calc R . .
C31' C 1.4050(5) 0.5220(3) 0.5602(2) 0.0727(15) Uani 1 1 d U . .
H31D H 1.3753 0.4747 0.5359 0.109 Uiso 1 1 calc R . .
H31E H 1.4600 0.5565 0.5402 0.109 Uiso 1 1 calc R . .
H31F H 1.3392 0.5400 0.5683 0.109 Uiso 1 1 calc R . .
C32 C 0.7649(12) 0.3050(4) -0.0502(3) 0.181(5) Uani 1 1 d U . .
H32A H 0.7667 0.3426 -0.0748 0.271 Uiso 1 1 calc R . .
H32B H 0.6870 0.2684 -0.0565 0.271 Uiso 1 1 calc R . .
H32C H 0.8243 0.2818 -0.0597 0.271 Uiso 1 1 calc R . .
C32' C 1.6040(5) 0.4768(4) 0.6144(3) 0.0842(18) Uani 1 1 d U . .
H32D H 1.5727 0.4273 0.5935 0.126 Uiso 1 1 calc R . .
H32E H 1.6478 0.4760 0.6510 0.126 Uiso 1 1 calc R . .
H32F H 1.6564 0.5080 0.5912 0.126 Uiso 1 1 calc R . .
C33 C 0.7024(12) 0.3987(7) 0.0454(5) 0.223(7) Uani 1 1 d U . .
H33A H 0.6203 0.3676 0.0395 0.334 Uiso 1 1 calc R . .
H33B H 0.7118 0.4383 0.0222 0.334 Uiso 1 1 calc R . .
H33C H 0.7243 0.4189 0.0861 0.334 Uiso 1 1 calc R . .
C33' C 1.5340(6) 0.6007(3) 0.6766(3) 0.095(2) Uani 1 1 d U . .
H33D H 1.5722 0.5943 0.7131 0.142 Uiso 1 1 calc R . .
H33E H 1.4672 0.6179 0.6841 0.142 Uiso 1 1 calc R . .
H33F H 1.5905 0.6364 0.6582 0.142 Uiso 1 1 calc R . .
C41 C 0.9965(6) 0.2909(6) 0.3702(3) 0.157(4) Uani 1 1 d U . .
H41A H 1.0302 0.3290 0.3469 0.236 Uiso 1 1 calc R . .
H41B H 1.0235 0.2491 0.3598 0.236 Uiso 1 1 calc R . .
H41C H 1.0217 0.3098 0.4111 0.236 Uiso 1 1 calc R . .
C41' C 1.1587(5) 0.0758(3) 0.5617(3) 0.0723(15) Uani 1 1 d U . .
H41D H 1.2228 0.1124 0.5483 0.108 Uiso 1 1 calc R . .
H41E H 1.1331 0.0317 0.5334 0.108 Uiso 1 1 calc R . .
H41F H 1.1861 0.0644 0.5987 0.108 Uiso 1 1 calc R . .
C42 C 0.7795(8) 0.3394(4) 0.3709(3) 0.120(3) Uani 1 1 d U . .
H42A H 0.8072 0.3738 0.3438 0.179 Uiso 1 1 calc R . .
H42B H 0.8075 0.3638 0.4104 0.179 Uiso 1 1 calc R . .
H42C H 0.6934 0.3217 0.3659 0.179 Uiso 1 1 calc R . .
C42' C 0.9790(6) 0.1361(3) 0.5027(2) 0.0818(18) Uani 1 1 d U . .
H42D H 0.9097 0.1515 0.5084 0.123 Uiso 1 1 calc R . .
H42E H 0.9577 0.0938 0.4727 0.123 Uiso 1 1 calc R . .
H42F H 1.0405 0.1759 0.4909 0.123 Uiso 1 1 calc R . .
C43' C 0.9114(5) 0.0449(3) 0.5982(2) 0.0630(13) Uani 1 1 d U . .
H43A H 0.8478 0.0658 0.6041 0.095 Uiso 1 1 calc R . .
H43B H 0.9399 0.0331 0.6348 0.095 Uiso 1 1 calc R . .
H43C H 0.8820 0.0006 0.5702 0.095 Uiso 1 1 calc R . .
C43 C 0.7679(8) 0.1941(4) 0.4030(3) 0.121(3) Uani 1 1 d U . .
H43D H 0.7864 0.1493 0.3916 0.181 Uiso 1 1 calc R . .
H43E H 0.6825 0.1840 0.3982 0.181 Uiso 1 1 calc R . .
H43F H 0.7987 0.2126 0.4433 0.181 Uiso 1 1 calc R . .
O44' O 1.5051(3) 0.4592(2) 0.81055(16) 0.0763(11) Uani 1 1 d U . .
O44 O 0.5130(3) 0.0700(2) 0.27256(17) 0.0779(11) Uani 1 1 d U . .
C45 C 0.4077(9) 0.0771(6) 0.2943(5) 0.169(4) Uani 1 1 d U . .
H45A H 0.4222 0.1295 0.3071 0.202 Uiso 1 1 calc R . .
H45B H 0.3454 0.0626 0.2613 0.202 Uiso 1 1 calc R . .
C45' C 1.6268(6) 0.4681(5) 0.8144(3) 0.130(3) Uani 1 1 d U . .
H45B H 1.6680 0.5141 0.8006 0.156 Uiso 1 1 calc R . .
H45C H 1.6396 0.4278 0.7890 0.156 Uiso 1 1 calc R . .
C46 C 0.3663(7) 0.0446(4) 0.3336(4) 0.128(3) Uani 1 1 d U . .
H46A H 0.2800 0.0335 0.3267 0.154 Uiso 1 1 calc R . .
H46B H 0.3930 0.0796 0.3695 0.154 Uiso 1 1 calc R . .
C46' C 1.6758(7) 0.4692(5) 0.8713(4) 0.121(3) Uani 1 1 d U . .
H46C H 1.6405 0.4212 0.8835 0.145 Uiso 1 1 calc R . .
H46D H 1.7612 0.4773 0.8716 0.145 Uiso 1 1 calc R . .
O47' O 1.6589(5) 0.5205(4) 0.9090(2) 0.141(2) Uani 1 1 d U . .
O47 O 0.3865(4) -0.0190(2) 0.34545(18) 0.0828(12) Uani 1 1 d U . .
C48 C 0.4868(9) -0.0254(5) 0.3246(5) 0.167(4) Uani 1 1 d U . .
H48A H 0.5473 -0.0122 0.3584 0.200 Uiso 1 1 calc R . .
H48B H 0.4708 -0.0779 0.3119 0.200 Uiso 1 1 calc R . .
C48' C 1.5426(8) 0.5130(8) 0.9065(4) 0.190(5) Uani 1 1 d U . .
H48B H 1.5324 0.5537 0.9325 0.228 Uiso 1 1 calc R . .
H48C H 1.5019 0.4674 0.9210 0.228 Uiso 1 1 calc R . .
C49 C 0.5361(8) 0.0058(4) 0.2859(4) 0.124(3) Uani 1 1 d U . .
H49A H 0.5150 -0.0296 0.2502 0.149 Uiso 1 1 calc R . .
H49B H 0.6219 0.0182 0.2962 0.149 Uiso 1 1 calc R . .
C49' C 1.4875(7) 0.5119(4) 0.8503(4) 0.137(3) Uani 1 1 d U . .
H49B H 1.4022 0.5023 0.8516 0.164 Uiso 1 1 calc R . .
H49C H 1.5197 0.5600 0.8377 0.164 Uiso 1 1 calc R . .
C121 C 1.0915(4) 0.2724(2) 0.1536(2) 0.0493(11) Uani 1 1 d U . .
H12A H 1.0197 0.2473 0.1258 0.059 Uiso 1 1 calc R . .
C122 C 1.1964(5) 0.2900(3) 0.1191(3) 0.0761(16) Uani 1 1 d U . .
H12B H 1.2012 0.2450 0.0979 0.114 Uiso 1 1 calc R . .
H12C H 1.2686 0.3133 0.1454 0.114 Uiso 1 1 calc R . .
H12D H 1.1868 0.3229 0.0920 0.114 Uiso 1 1 calc R . .
C123 C 1.0755(5) 0.3416(3) 0.1835(3) 0.0763(16) Uani 1 1 d U . .
H12E H 1.0069 0.3290 0.2048 0.114 Uiso 1 1 calc R . .
H12F H 1.0636 0.3721 0.1547 0.114 Uiso 1 1 calc R . .
H12G H 1.1457 0.3683 0.2103 0.114 Uiso 1 1 calc R . .
C161 C 0.9339(5) 0.0370(3) 0.2390(2) 0.0590(12) Uani 1 1 d U . .
H16A H 0.8718 0.0287 0.2059 0.071 Uiso 1 1 calc R . .
C162 C 0.8746(5) 0.0365(3) 0.2941(3) 0.0773(16) Uani 1 1 d U . .
H16B H 0.8363 0.0743 0.2967 0.116 Uiso 1 1 calc R . .
H16C H 0.9338 0.0459 0.3275 0.116 Uiso 1 1 calc R . .
H16D H 0.8158 -0.0110 0.2936 0.116 Uiso 1 1 calc R . .
C163 C 0.9853(6) -0.0255(3) 0.2321(3) 0.0796(17) Uani 1 1 d U . .
H16E H 1.0166 -0.0277 0.1949 0.119 Uiso 1 1 calc R . .
H16F H 0.9237 -0.0713 0.2337 0.119 Uiso 1 1 calc R . .
H16G H 1.0486 -0.0178 0.2632 0.119 Uiso 1 1 calc R . .
C521 C 0.8598(4) 0.2404(2) 0.74447(19) 0.0430(10) Uani 1 1 d U . .
H52A H 0.9306 0.2784 0.7660 0.052 Uiso 1 1 calc R . .
C522 C 0.8821(5) 0.1670(3) 0.7417(2) 0.0622(13) Uani 1 1 d U . .
H52B H 0.9510 0.1686 0.7215 0.093 Uiso 1 1 calc R . .
H52C H 0.8134 0.1288 0.7211 0.093 Uiso 1 1 calc R . .
H52D H 0.8964 0.1564 0.7809 0.093 Uiso 1 1 calc R . .
C523 C 0.7548(4) 0.2390(3) 0.7775(2) 0.0606(13) Uani 1 1 d U . .
H52E H 0.7400 0.2858 0.7785 0.091 Uiso 1 1 calc R . .
H52F H 0.7718 0.2301 0.8169 0.091 Uiso 1 1 calc R . .
H52G H 0.6853 0.2002 0.7583 0.091 Uiso 1 1 calc R . .
C561 C 0.9727(4) 0.4048(3) 0.58974(19) 0.0530(12) Uani 1 1 d U . .
H56A H 1.0234 0.4378 0.6237 0.064 Uiso 1 1 calc R . .
C562 C 0.9063(5) 0.4481(3) 0.5597(2) 0.0773(16) Uani 1 1 d U . .
H56B H 0.8500 0.4591 0.5843 0.116 Uiso 1 1 calc R . .
H56C H 0.8641 0.4196 0.5232 0.116 Uiso 1 1 calc R . .
H56D H 0.9620 0.4935 0.5521 0.116 Uiso 1 1 calc R . .
C563 C 1.0537(5) 0.3809(3) 0.5504(2) 0.0720(15) Uani 1 1 d U . .
H56E H 1.0968 0.3541 0.5710 0.108 Uiso 1 1 calc R . .
H56F H 1.1095 0.4238 0.5391 0.108 Uiso 1 1 calc R . .
H56G H 1.0067 0.3496 0.5160 0.108 Uiso 1 1 calc R . .
O61 O 0.4290(16) 0.0465(9) 0.4974(9) 0.150(6) Uani 0.50 1 d PDU A -1
C63 C 0.5362(9) 0.0652(6) 0.4722(5) 0.029(3) Uiso 0.50 1 d PDU A -1
H63A H 0.5222 0.0455 0.4308 0.035 Uiso 0.50 1 calc PR A -1
H63B H 0.5712 0.1187 0.4762 0.035 Uiso 0.50 1 calc PR A -1
C62 C 0.6007(17) 0.0393(11) 0.4975(11) 0.161(9) Uani 0.50 1 d PDU A -1
H62A H 0.6008 0.0520 0.5394 0.193 Uiso 0.50 1 calc PR A -1
H62B H 0.6816 0.0611 0.4881 0.193 Uiso 0.50 1 calc PR A -1
O61A O 0.5678(14) -0.0408(10) 0.4835(11) 0.160(8) Uani 0.50 1 d PDU A -1
C63A C 0.4658(9) -0.0715(6) 0.5107(5) 0.033(3) Uiso 0.50 1 d PDU A -1
H63C H 0.4852 -0.0623 0.5530 0.039 Uiso 0.50 1 calc PR A -1
H63D H 0.4348 -0.1247 0.4985 0.039 Uiso 0.50 1 calc PR A -1
C62A C 0.3789(11) -0.0371(8) 0.4932(9) 0.071(5) Uani 0.50 1 d PDU A -1
H62C H 0.3144 -0.0492 0.5178 0.085 Uiso 0.50 1 calc PR A -1
H62D H 0.3450 -0.0576 0.4530 0.085 Uiso 0.50 1 calc PR A -1
O51 O 0.4871(7) 0.2624(7) 0.4864(5) 0.246(4) Uani 1 1 d DU B 2
C52 C 0.3940(13) 0.2449(8) 0.5236(5) 0.205(5) Uani 1 1 d DU B 2
H52H H 0.3309 0.1989 0.5086 0.246 Uiso 1 1 calc R B 2
H52I H 0.4238 0.2441 0.5638 0.246 Uiso 1 1 calc R B 2
C53 C 0.3631(17) 0.3020(7) 0.5173(5) 0.245(6) Uani 1 1 d DU B 2
H53A H 0.4305 0.3436 0.5114 0.294 Uiso 1 1 calc R B 2
H53B H 0.3246 0.3163 0.5503 0.294 Uiso 1 1 calc R B 2
O54 O 0.2789(7) 0.2728(7) 0.4643(5) 0.263(5) Uani 1 1 d DU B 2
C55 C 0.3640(10) 0.2992(7) 0.4280(5) 0.178(4) Uani 1 1 d DU B 2
H55A H 0.4251 0.3450 0.4452 0.213 Uiso 1 1 calc R B 2
H55B H 0.3306 0.3035 0.3893 0.213 Uiso 1 1 calc R B 2
C56 C 0.4040(14) 0.2325(7) 0.4292(4) 0.221(5) Uani 1 1 d DU B 2
H56H H 0.4464 0.2239 0.3961 0.265 Uiso 1 1 calc R B 2
H56I H 0.3388 0.1881 0.4321 0.265 Uiso 1 1 calc R B 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'
Al Al 0.0645 0.0514 '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'
Si Si 0.0817 0.0704 '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
N1 Al1 C5 115.03(16) . . ?
N1 Al1 C1 109.11(16) . . ?
C5 Al1 C1 109.29(18) . . ?
N1 Al1 C3 110.78(16) . . ?
C5 Al1 C3 108.90(18) . . ?
C1 Al1 C3 103.04(18) . . ?
N1 Al1 Li1 133.74(19) . . ?
C5 Al1 Li1 111.2(2) . . ?
C1 Al1 Li1 52.4(2) . . ?
C3 Al1 Li1 52.1(2) . . ?
N1 Si1 C19 109.6(2) . . ?
N1 Si1 C17 110.6(2) . . ?
C19 Si1 C17 109.1(3) . . ?
N1 Si1 C18 112.7(2) . . ?
C19 Si1 C18 106.8(3) . . ?
C17 Si1 C18 108.0(3) . . ?
C11 N1 Si1 118.6(2) . . ?
C11 N1 Al1 118.0(2) . . ?
Si1 N1 Al1 123.09(18) . . ?
O44 Li1 O24 106.8(4) . . ?
O44 Li1 C3 124.1(4) . . ?
O24 Li1 C3 108.4(4) . . ?
O44 Li1 C1 126.3(4) . . ?
O24 Li1 C1 105.6(4) . . ?
C3 Li1 C1 82.8(3) . . ?
O44 Li1 C4 102.0(4) . . ?
O24 Li1 C4 106.4(4) . . ?
C3 Li1 C4 26.26(16) . . ?
C1 Li1 C4 108.3(3) . . ?
O44 Li1 C2 105.3(4) . . ?
O24 Li1 C2 102.8(3) . . ?
C3 Li1 C2 107.5(3) . . ?
C1 Li1 C2 25.44(15) . . ?
C4 Li1 C2 131.7(3) . . ?
O44 Li1 Al1 147.6(4) . . ?
O24 Li1 Al1 105.6(3) . . ?
C3 Li1 Al1 42.04(16) . . ?
C1 Li1 Al1 41.83(16) . . ?
C4 Li1 Al1 68.27(19) . . ?
C2 Li1 Al1 67.24(19) . . ?
N1' Al1' C1' 110.00(16) . . ?
N1' Al1' C5' 115.91(17) . . ?
C1' Al1' C5' 106.72(18) . . ?
N1' Al1' C3' 110.45(17) . . ?
C1' Al1' C3' 111.26(19) . . ?
C5' Al1' C3' 102.25(18) . . ?
N1' Al1' Li1' 140.78(19) . . ?
C1' Al1' Li1' 109.2(2) . . ?
C5' Al1' Li1' 50.5(2) . . ?
C3' Al1' Li1' 53.7(2) . . ?
C11' N1' Si1' 120.2(2) . . ?
C11' N1' Al1' 114.8(2) . . ?
Si1' N1' Al1' 124.71(19) . . ?
N1' Si1' C19' 109.4(2) . . ?
N1' Si1' C17' 110.7(2) . . ?
C19' Si1' C17' 111.1(3) . . ?
N1' Si1' C18' 114.3(2) . . ?
C19' Si1' C18' 105.0(3) . . ?
C17' Si1' C18' 106.2(3) . . ?
O44' Li1' O24' 108.5(4) . . ?
O44' Li1' C5' 126.2(4) . . ?
O24' Li1' C5' 111.7(4) . . ?
O44' Li1' C3' 118.4(4) . . ?
O24' Li1' C3' 105.0(4) . . ?
C5' Li1' C3' 83.5(3) . . ?
O44' Li1' C6' 106.8(4) . . ?
O24' Li1' C6' 107.3(4) . . ?
C5' Li1' C6' 27.21(16) . . ?
C3' Li1' C6' 110.3(3) . . ?
O44' Li1' Al1' 144.1(4) . . ?
O24' Li1' Al1' 106.4(3) . . ?
C5' Li1' Al1' 42.55(17) . . ?
C3' Li1' Al1' 42.37(16) . . ?
C6' Li1' Al1' 69.7(2) . . ?
C22 Si2 C4 108.6(2) . . ?
C22 Si2 C21 108.7(3) . . ?
C4 Si2 C21 106.7(2) . . ?
C22 Si2 C23 112.1(3) . . ?
C4 Si2 C23 109.8(2) . . ?
C21 Si2 C23 110.7(3) . . ?
C21' Si2' C22' 110.2(6) . . ?
C21' Si2' C4' 110.7(3) . . ?
C22' Si2' C4' 108.6(3) . . ?
C21' Si2' C23' 112.4(7) . . ?
C22' Si2' C23' 109.2(5) . . ?
C4' Si2' C23' 105.6(4) . . ?
C4 C3 Al1 176.6(4) . . ?
C4 C3 Li1 95.6(4) . . ?
Al1 C3 Li1 85.8(2) . . ?
C32 Si3 C33 114.3(6) . . ?
C32 Si3 C6 109.9(3) . . ?
C33 Si3 C6 110.4(3) . . ?
C32 Si3 C31 106.4(6) . . ?
C33 Si3 C31 106.9(6) . . ?
C6 Si3 C31 108.7(4) . . ?
C2' C1' Al1' 175.6(4) . . ?
C6' Si3' C31' 106.2(2) . . ?
C6' Si3' C32' 110.7(2) . . ?
C31' Si3' C32' 110.4(3) . . ?
C6' Si3' C33' 107.8(2) . . ?
C31' Si3' C33' 110.6(3) . . ?
C32' Si3' C33' 111.1(3) . . ?
C4' C3' Al1' 170.1(4) . . ?
C4' C3' Li1' 105.9(4) . . ?
Al1' C3' Li1' 83.9(2) . . ?
C1 C2 Si4 169.4(4) . . ?
C1 C2 Li1 56.4(3) . . ?
Si4 C2 Li1 133.7(3) . . ?
C2 C1 Al1 175.0(4) . . ?
C2 C1 Li1 98.2(4) . . ?
Al1 C1 Li1 85.7(2) . . ?
C1' C2' Si4' 175.4(4) . . ?
C3 C4 Si2 169.1(4) . . ?
C3 C4 Li1 58.1(3) . . ?
Si2 C4 Li1 131.7(3) . . ?
C42 Si4 C41 112.0(5) . . ?
C42 Si4 C2 110.3(3) . . ?
C41 Si4 C2 106.1(3) . . ?
C42 Si4 C43 108.2(4) . . ?
C41 Si4 C43 111.1(5) . . ?
C2 Si4 C43 109.0(3) . . ?
C27' O24' C28' 109.5(4) . . ?
C27' O24' Li1' 119.9(4) . . ?
C28' O24' Li1' 129.6(4) . . ?
C2' Si4' C42' 107.2(2) . . ?
C2' Si4' C41' 108.3(2) . . ?
C42' Si4' C41' 111.8(3) . . ?
C2' Si4' C43' 109.0(2) . . ?
C42' Si4' C43' 109.5(3) . . ?
C41' Si4' C43' 110.9(3) . . ?
C3' C4' Si2' 168.1(4) . . ?
C6 C5 Al1 177.3(4) . . ?
C6' C5' Al1' 176.5(4) . . ?
C6' C5' Li1' 94.3(4) . . ?
Al1' C5' Li1' 86.9(3) . . ?
C5' C6' Si3' 170.0(4) . . ?
C5' C6' Li1' 58.5(3) . . ?
Si3' C6' Li1' 131.2(3) . . ?
C5 C6 Si3 178.0(4) . . ?
C16 C11 C12 119.8(4) . . ?
C16 C11 N1 120.2(4) . . ?
C12 C11 N1 120.0(4) . . ?
C16' C11' C12' 119.0(4) . . ?
C16' C11' N1' 119.8(4) . . ?
C12' C11' N1' 121.1(4) . . ?
C13 C12 C11 118.7(4) . . ?
C13 C12 C121 119.0(4) . . ?
C11 C12 C121 122.3(4) . . ?
C13' C12' C11' 119.1(4) . . ?
C13' C12' C521 119.1(4) . . ?
C11' C12' C521 121.7(4) . . ?
C14 C13 C12 121.5(5) . . ?
C14' C13' C12' 121.4(4) . . ?
C15 C14 C13 120.0(5) . . ?
C15' C14' C13' 119.2(4) . . ?
C14 C15 C16 121.3(5) . . ?
C14' C15' C16' 121.9(4) . . ?
C15 C16 C11 118.6(4) . . ?
C15 C16 C161 119.2(4) . . ?
C11 C16 C161 122.2(4) . . ?
C15' C16' C11' 119.4(4) . . ?
C15' C16' C561 118.8(4) . . ?
C11' C16' C561 121.7(4) . . ?
C25 O24 C29 110.0(4) . . ?
C25 O24 Li1 122.1(4) . . ?
C29 O24 Li1 126.8(4) . . ?
O24 C25 C26 109.7(4) . . ?
O27 C26 C25 110.9(4) . . ?
O27' C26' C27' 110.0(5) . . ?
C26' O27' C29' 109.4(4) . . ?
O24' C27' C26' 111.0(4) . . ?
C28 O27 C26 109.2(4) . . ?
O27 C28 C29 111.0(5) . . ?
O24' C28' C29' 110.4(4) . . ?
O24 C29 C28 110.2(4) . . ?
O27' C29' C28' 111.6(5) . . ?
C49' O44' C45' 108.4(5) . . ?
C49' O44' Li1' 127.7(5) . . ?
C45' O44' Li1' 123.9(5) . . ?
C49 O44 C45 112.0(5) . . ?
C49 O44 Li1 121.8(4) . . ?
C45 O44 Li1 124.8(4) . . ?
C46 C45 O44 121.4(7) . . ?
O44' C45' C46' 112.5(6) . . ?
C45 C46 O47 122.8(6) . . ?
O47' C46' C45' 113.1(7) . . ?
C46' O47' C48' 109.9(7) . . ?
C48 O47 C46 111.3(4) . . ?
C49 C48 O47 126.6(7) . . ?
O47' C48' C49' 114.4(8) . . ?
C48 C49 O44 118.9(6) . . ?
O44' C49' C48' 111.9(7) . . ?
C12 C121 C123 110.7(4) . . ?
C12 C121 C122 112.5(4) . . ?
C123 C121 C122 110.9(4) . . ?
C16 C161 C163 112.0(4) . . ?
C16 C161 C162 111.8(4) . . ?
C163 C161 C162 109.9(4) . . ?
C12' C521 C523 110.7(4) . . ?
C12' C521 C522 111.8(4) . . ?
C523 C521 C522 109.8(4) . . ?
C562 C561 C16' 113.1(4) . . ?
C562 C561 C563 110.9(4) . . ?
C16' C561 C563 110.4(4) . . ?
C62A O61 C63 109.5(13) . . ?
C62 C63 O61 106.8(14) . . ?
C63 C62 O61A 113.7(17) . . ?
C63A O61A C62 107.6(13) . . ?
O61A C63A C62A 107.1(11) . . ?
C63A C62A O61 113.8(11) . . ?
C52 O51 C56 95.2(9) . . ?
C53 C52 O51 94.2(11) . . ?
C52 C53 O54 99.0(11) . . ?
C55 O54 C53 93.4(10) . . ?
O54 C55 C56 90.8(9) . . ?
C55 C56 O51 95.1(9) . . ?
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
Al1 N1 1.837(3) . ?
Al1 C5 1.947(4) . ?
Al1 C1 1.972(5) . ?
Al1 C3 1.979(4) . ?
Al1 Li1 2.948(7) . ?
Si1 N1 1.717(3) . ?
Si1 C19 1.849(5) . ?
Si1 C17 1.859(5) . ?
Si1 C18 1.865(5) . ?
N1 C11 1.435(5) . ?
Li1 O44 1.900(8) . ?
Li1 O24 1.902(8) . ?
Li1 C3 2.333(9) . ?
Li1 C1 2.343(9) . ?
Li1 C4 2.734(9) . ?
Li1 C2 2.786(9) . ?
Al1' N1' 1.834(3) . ?
Al1' C1' 1.946(5) . ?
Al1' C5' 1.977(4) . ?
Al1' C3' 1.979(5) . ?
Al1' Li1' 2.920(7) . ?
N1' C11' 1.439(5) . ?
N1' Si1' 1.715(3) . ?
Si1' C19' 1.846(6) . ?
Si1' C17' 1.857(5) . ?
Si1' C18' 1.859(6) . ?
Li1' O44' 1.900(8) . ?
Li1' O24' 1.908(8) . ?
Li1' C5' 2.257(9) . ?
Li1' C3' 2.367(9) . ?
Li1' C6' 2.639(9) . ?
Si2 C22 1.845(6) . ?
Si2 C4 1.846(5) . ?
Si2 C21 1.849(5) . ?
Si2 C23 1.853(6) . ?
Si2' C21' 1.817(9) . ?
Si2' C22' 1.816(8) . ?
Si2' C4' 1.838(5) . ?
Si2' C23' 1.847(9) . ?
C3 C4 1.215(6) . ?
Si3 C32 1.795(8) . ?
Si3 C33 1.805(8) . ?
Si3 C6 1.830(5) . ?
Si3 C31 1.855(9) . ?
C1' C2' 1.204(6) . ?
Si3' C6' 1.840(5) . ?
Si3' C31' 1.844(6) . ?
Si3' C32' 1.847(6) . ?
Si3' C33' 1.856(6) . ?
C3' C4' 1.203(6) . ?
C2 C1 1.209(6) . ?
C2 Si4 1.833(5) . ?
C2' Si4' 1.820(5) . ?
Si4 C42 1.825(7) . ?
Si4 C41 1.832(7) . ?
Si4 C43 1.852(7) . ?
O24' C27' 1.431(6) . ?
O24' C28' 1.444(6) . ?
Si4' C42' 1.852(6) . ?
Si4' C41' 1.855(5) . ?
Si4' C43' 1.860(5) . ?
C5 C6 1.205(6) . ?
C5' C6' 1.210(6) . ?
C11 C16 1.404(6) . ?
C11 C12 1.406(6) . ?
C11' C16' 1.403(6) . ?
C11' C12' 1.405(6) . ?
C12 C13 1.394(6) . ?
C12 C121 1.513(6) . ?
C12' C13' 1.392(6) . ?
C12' C521 1.520(6) . ?
C13 C14 1.365(7) . ?
C13' C14' 1.369(7) . ?
C14 C15 1.360(7) . ?
C14' C15' 1.368(7) . ?
C15 C16 1.403(7) . ?
C15' C16' 1.379(6) . ?
C16 C161 1.513(7) . ?
C16' C561 1.525(6) . ?
O24 C25 1.429(6) . ?
O24 C29 1.432(6) . ?
C25 C26 1.489(7) . ?
C26 O27 1.415(7) . ?
C26' O27' 1.411(7) . ?
C26' C27' 1.466(8) . ?
O27' C29' 1.416(7) . ?
O27 C28 1.415(7) . ?
C28 C29 1.492(8) . ?
C28' C29' 1.481(8) . ?
O44' C49' 1.387(8) . ?
O44' C45' 1.415(8) . ?
O44 C49 1.423(7) . ?
O44 C45 1.441(7) . ?
C45 C46 1.232(9) . ?
C45' C46' 1.415(11) . ?
C46 O47 1.387(7) . ?
C46' O47' 1.336(9) . ?
O47' C48' 1.358(10) . ?
O47 C48 1.371(8) . ?
C48 C49 1.241(9) . ?
C48' C49' 1.429(12) . ?
C121 C123 1.524(7) . ?
C121 C122 1.525(7) . ?
C161 C163 1.525(7) . ?
C161 C162 1.528(7) . ?
C521 C523 1.528(6) . ?
C521 C522 1.530(6) . ?
C561 C562 1.519(7) . ?
C561 C563 1.529(7) . ?
O61 C62A 1.548(16) . ?
O61 C63 1.423(17) . ?
C63 C62 1.202(19) . ?
C62 O61A 1.483(19) . ?
O61A C63A 1.426(15) . ?
C63A C62A 1.461(13) . ?
O51 C52 1.457(12) . ?
O51 C56 1.556(13) . ?
C52 C53 1.296(13) . ?
C53 O54 1.486(15) . ?
O54 C55 1.399(11) . ?
C55 C56 1.518(13) . ?
