Zhongzhi Wu; J.B.Diminnie; Ziling Xue; Organometallics  (2005) –; doi:10.1021/om050302f

data_4061524
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050302f
_journal_year                    2005
_chemical_formula_moiety
;
C16 H32 Li1 O4 1+,C38 H56 N3 Si2 Zr1 1-
;
_chemical_formula_sum            'C54 H88 Li N3 O4 Si2 Zr'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 119.76(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.195(6)
_cell_length_b                   17.434(5)
_cell_length_c                   17.801(5)
_cell_volume                     5710.192
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.16
_cod_depositor_comments
;

  Following symmetrically equivalent atoms were removed in order to
  leave only atoms from asymmetric unit:

  Si1A* Si 0.6374(1) 0.3001(1) 0.7477(1)
  C4A* C 0.6410(2) 0.3286(3) 0.6449(3)
  C5A* C 0.6088(2) 0.3963(3) 0.6025(3)
  C6A* C 0.6141(3) 0.4234(3) 0.5323(3)
  C7A* C 0.6513(3) 0.3815(4) 0.5016(3)
  C8A* C 0.6819(3) 0.3135(4) 0.5399(3)
  C9A* C 0.6773(2) 0.2870(3) 0.6109(3)
  H14A* H 0.6993(2) 0.2394(3) 0.6368(3)
  H13A* H 0.7067(3) 0.2837(4) 0.5179(3)
  H12A* H 0.6557(3) 0.3998(4) 0.4542(3)
  H11A* H 0.5920(3) 0.4707(3) 0.5057(3)
  H10A* H 0.5819(2) 0.4254(3) 0.6221(3)
  C10A* C 0.6711(2) 0.1958(2) 0.7657(3)
  C11A* C 0.6320(3) 0.1431(3) 0.6992(3)
  C12A* C 0.6489(3) 0.0644(3) 0.7109(4)
  C13A* C 0.7042(3) 0.0376(3) 0.7888(4)
  C14A* C 0.7427(3) 0.0878(3) 0.8548(4)
  C15A* C 0.7263(3) 0.1646(3) 0.8432(3)
  H19A* H 0.7540(3) 0.1984(3) 0.8901(3)
  H18A* H 0.7807(3) 0.0696(3) 0.9087(4)
  H17A* H 0.7153(3) -0.0156(3) 0.7965(4)
  H16A* H 0.6222(3) 0.0296(3) 0.6648(4)
  H15A* H 0.5936(3) 0.1607(3) 0.6453(3)
  C16A* C 0.7142(2) 0.3631(2) 0.8355(3)
  C17A* C 0.7181(2) 0.3501(3) 0.9228(3)
  H20A* H 0.6699(2) 0.3583(3) 0.9164(3)
  H21A* H 0.7527(2) 0.3863(3) 0.9654(3)
  H22A* H 0.7340(2) 0.2975(3) 0.9423(3)
  C18A* C 0.7894(2) 0.3505(3) 0.8444(3)
  H23A* H 0.7864(2) 0.3589(3) 0.7883(3)
  H24A* H 0.8056(2) 0.2979(3) 0.8638(3)
  H25A* H 0.8242(2) 0.3867(3) 0.8869(3)
  C19A* C 0.6941(3) 0.4483(2) 0.8121(3)
  H26A* H 0.6910(2) 0.4593(2) 0.7564(3)
  H27A* H 0.7314(2) 0.4808(2) 0.8571(3)
  H28A* H 0.6470(2) 0.4587(2) 0.8080(3)
  N1A* N 0.4545(2) 0.2431(2) 0.6368(2)
  C1A* C 0.4438(3) 0.2686(4) 0.5543(3)
  H1A* H 0.4591(3) 0.3222(4) 0.5588(3)
  H2A* H 0.3923(3) 0.2642(4) 0.5106(3)
  H3A* H 0.4728(3) 0.2367(4) 0.5373(3)
  C2A* C 0.4322(3) 0.1638(3) 0.6318(3)
  H4A* H 0.4397(3) 0.1474(3) 0.6883(3)
  H5A* H 0.4611(3) 0.1315(3) 0.6152(3)
  H6A* H 0.3806(3) 0.1590(3) 0.5884(3)
  C3A* C 0.4789(3) 0.4683(3) 0.6745(4)
  H7A* H 0.4648(3) 0.4353(3) 0.6241(4)
  H8A* H 0.5199(3) 0.5008(3) 0.6837(4)
  H9A* H 0.4377(3) 0.5008(3) 0.6645(4)
  O1A* O 0.5547(2) 0.1311(2) 1.3495(3)
  C20A* C 0.5399(8) 0.1144(8) 1.4131(9)
  C21A* C 0.5803(9) 0.0523(7) 1.4624(7)
  C22A* C 0.6396(6) 0.0530(8) 1.4489(9)
  C23A* C 0.6125(6) 0.0869(7) 1.3676(8)
  H35A* H 0.6509(6) 0.1185(7) 1.3667(8)
  H36A* H 0.5982(6) 0.0465(7) 1.3230(8)
  H33A* H 0.6570(6) 0.0003(8) 1.4491(9)
  H34A* H 0.6800(6) 0.0835(8) 1.4940(9)
  H31A* H 0.5525(9) 0.0039(7) 1.4416(7)
  H32A* H 0.5957(9) 0.0594(7) 1.5243(7)
  H29A* H 0.4875(8) 0.1027(8) 1.3873(9)
  H30A* H 0.5508(8) 0.1598(8) 1.4511(9)
  O2A* O 0.4397(2) 0.2579(2) 1.2749(2)
  C24A* C 0.4681(4) 0.3128(4) 1.3443(4)
  C25A* C 0.4058(3) 0.3539(3) 1.3399(4)
  C26A* C 0.3508(3) 0.3515(3) 1.2454(4)
  C27A* C 0.3651(3) 0.2755(3) 1.2171(4)
  H43A* H 0.3333(3) 0.2354(3) 1.2201(4)
  H44A* H 0.3556(3) 0.2786(3) 1.1568(4)
  H41A* H 0.3582(3) 0.3942(3) 1.2139(4)
  H42A* H 0.3007(3) 0.3541(3) 1.2359(4)
  H39A* H 0.4188(3) 0.4074(3) 1.3605(4)
  H40A* H 0.3875(3) 0.3277(3) 1.3747(4)
  H37A* H 0.5009(4) 0.3492(4) 1.3379(4)
  H38A* H 0.4958(4) 0.2864(4) 1.4007(4)

  Andrius Merkys
  2013-11-15
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C54 H88 Li1 N3 O4 Si2 Zr1'
_cod_database_code               4061524