data_2200523
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m402
_journal_page_last  m403
_publ_section_title
;
ansa-Calcocenes: trans-Ph~2~(CH~3~)~2~C~2~(\h^5^-C~5~H~4~)~2~Ca(DME)
;
loop_
_publ_author_name
  'Twamley, Brendan'
  'Matare, Gilbert J.'
  'Shapiro, Pamela J.'
  'Vij, Ashwani'
_chemical_name_common  'Me~2~Ph~2~C~2~(\n^5^-C~5~H~4~)~2~Ca(DME)'
_chemical_formula_moiety  'C30 H34 Ca O2'
_chemical_formula_sum  'C30 H34 Ca O2'
_chemical_formula_iupac  '[Ca (C26 H24) (C4 H10 O2)]'
_chemical_formula_weight  466.65
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  27.726(3)
_cell_length_b  12.412(2)
_cell_length_c  16.087(3)
_cell_angle_alpha  90.00
_cell_angle_beta  110.46(2)
_cell_angle_gamma  90.00
_cell_volume  5186.7(14)
_cell_formula_units_Z  8
_cell_measurement_temperature  213(2)
_exptl_crystal_density_diffrn  1.195
_diffrn_ambient_temperature  213(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  C1  .38450(12)  .2368(2)  .29348(17)  .0460(7) Uani d . 1 . . C
  H1  .4192  .2207  .3254  .055 Uiso calc R 1 . . H
  C2  .35100(14)  .2918(3)  .32724(19)  .0561(8) Uani d . 1 . . C
  H2  .3595  .3190  .3851  .067 Uiso calc R 1 . . H
  C3  .30308(13)  .2990(2)  .2601(2)  .0517(8) Uani d . 1 . . C
  H3  .2735  .3316  .2646  .062 Uiso calc R 1 . . H
  C4  .30698(10)  .2488(2)  .18423(18)  .0400(6) Uani d . 1 . . C
  H4  .2801  .2425  .1292  .048 Uiso calc R 1 . . H
  C5  .35753(9)  .2092(2)  .20347(16)  .0335(6) Uani d . 1 . . C
  C6  .43328(11)  .3845(2)  .13082(19)  .0426(7) Uani d . 1 . . C
  H6  .4629  .3476  .1664  .051 Uiso calc R 1 . . H
  C7  .42732(15)  .4974(3)  .1259(2)  .0585(9) Uani d . 1 . . C
  H7  .4521  .5482  .1574  .070 Uiso calc R 1 . . H
  C8  .37849(15)  .5204(2)  .0667(2)  .0573(9) Uani d . 1 . . C
  H8  .3644  .5896  .0512  .069 Uiso calc R 1 . . H
  C9  .35378(12)  .4225(2)  .03404(18)  .0430(7) Uani d . 1 . . C
  H9  .3202  .4155  -.0074  .052 Uiso calc R 1 . . H
  C10  .38750(9)  .3356(2)  .07341(16)  .0313(5) Uani d . 1 . . C
  C11  .38072(9)  .14745(19)  .14325(15)  .0296(5) Uani d . 1 . . C
  C12  .37407(9)  .21585(19)  .05301(15)  .0272(5) Uani d . 1 . . C
  C13  .25200(13)  .5674(3)  .1584(3)  .0754(11) Uani d . 1 . . C
  H13A  .2369  .5340  .1980  .113 Uiso calc R 1 . . H
  H13B  .2434  .5255  .1043  .113 Uiso calc R 1 . . H
  H13C  .2386  .6399  .1442  .113 Uiso calc R 1 . . H
  C14  .32294(16)  .6384(3)  .2767(2)  .0800(12) Uani d . 1 . . C
  H14A  .3118  .6074  .3231  .096 Uiso calc R 1 . . H
  H14B  .3072  .7098  .2617  .096 Uiso calc R 1 . . H
  C15  .37921(17)  .6483(3)  .3093(3)  .0881(14) Uani d . 1 . . C
  H15A  .3899  .6878  .2659  .106 Uiso calc R 1 . . H
  H15B  .3908  .6888  .3651  .106 Uiso calc R 1 . . H
  C16  .44406(13)  .5315(3)  .4031(2)  .0662(10) Uani d . 1 . . C
  H16A  .4714  .5807  .4038  .099 Uiso calc R 1 . . H
  H16B  .4567  .4580  .4080  .099 Uiso calc R 1 . . H
  H16C  .4329  .5473  .4526  .099 Uiso calc R 1 . . H
  C17  .30937(11)  .0062(2)  .12679(19)  .0466(7) Uani d . 1 . . C
  H17  .2911  .0581  .1464  .056 Uiso calc R 1 . . H
  C18  .28880(13)  -.0970(3)  .1054(2)  .0595(9) Uani d . 1 . . C
  H18  .2567  -.1131  .1102  .071 Uiso calc R 1 . . H
  C19  .31457(15)  -.1750(3)  .0778(2)  .0660(10) Uani d . 1 . . C
  H19  .3008  -.2447  .0644  .079 Uiso calc R 1 . . H
  C20  .36100(15)  -.1497(3)  .0698(3)  .0708(10) Uani d . 1 . . C
  H20  .3790  -.2022  .0501  .085 Uiso calc R 1 . . H
  C21  .38141(12)  -.0472(2)  .0907(2)  .0551(8) Uani d . 1 . . C
  H21  .4133  -.0318  .0851  .066 Uiso calc R 1 . . H
  C22  .35646(10)  .0337(2)  .11957(16)  .0341(6) Uani d . 1 . . C
  C23  .43838(9)  .1298(2)  .19634(18)  .0410(6) Uani d . 1 . . C
  H23A  .4546  .1986  .2173  .061 Uiso calc R 1 . . H
  H23B  .4547  .0963  .1585  .061 Uiso calc R 1 . . H
  H23C  .4421  .0833  .2467  .061 Uiso calc R 1 . . H
  C24  .38594(11)  .0974(2)  -.0698(2)  .0473(7) Uani d . 1 . . C
  H24  .3517  .0747  -.0835  .057 Uiso calc R 1 . . H
  C25  .41374(13)  .0588(3)  -.1206(2)  .0631(9) Uani d . 1 . . C
  H25  .3981  .0111  -.1678  .076 Uiso calc R 1 . . H
  C26  .46386(13)  .0900(3)  -.1021(2)  .0626(9) Uani d . 1 . . C
  H26  .4827  .0651  -.1368  .075 Uiso calc R 1 . . H
  C27  .48622(11)  .1584(3)  -.0317(2)  .0523(8) Uani d . 1 . . C
  H27  .5208  .1790  -.0175  .063 Uiso calc R 1 . . H
  C28  .45824(10)  .1973(2)  .01840(17)  .0386(6) Uani d . 1 . . C
  H28  .4743  .2445  .0657  .046 Uiso calc R 1 . . H
  C29  .40698(9)  .16856(19)  .00069(16)  .0311(5) Uani d . 1 . . C
  C30  .31725(9)  .2097(2)  -.00820(16)  .0345(6) Uani d . 1 . . C
  H30A  .2963  .2517  .0172  .052 Uiso calc R 1 . . H
  H30B  .3059  .1353  -.0142  .052 Uiso calc R 1 . . H
  H30C  .3137  .2384  -.0661  .052 Uiso calc R 1 . . H
  Ca1  .36396(2)  .42404(4)  .20534(4)  .03889(16) Uani d . 1 . . Ca
  O1  .30689(8)  .57156(16)  .20084(13)  .0509(5) Uani d . 1 . . O
  O2  .40246(9)  .54348(18)  .32334(14)  .0689(7) Uani d . 1 . . O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  C1  .0578(18)  .0461(17)  .0294(14)  -.0095(14)  .0093(13)  .0055(12)
  C2  .088(2)  .0542(19)  .0355(16)  -.0110(18)  .0339(17)  -.0049(14)
  C3  .064(2)  .0519(18)  .0577(19)  -.0058(16)  .0441(17)  -.0044(15)
  C4  .0394(15)  .0455(16)  .0398(15)  -.0049(13)  .0197(12)  -.0029(12)
  C5  .0354(14)  .0347(14)  .0296(13)  -.0051(11)  .0105(11)  .0027(11)
  C6  .0429(16)  .0427(16)  .0489(17)  -.0114(13)  .0246(13)  -.0107(13)
  C7  .082(2)  .0428(17)  .068(2)  -.0265(17)  .049(2)  -.0194(16)
  C8  .103(3)  .0299(16)  .061(2)  .0027(17)  .056(2)  .0014(14)
  C9  .0620(18)  .0368(15)  .0372(15)  .0086(14)  .0263(14)  .0032(12)
  C10  .0377(14)  .0316(13)  .0300(13)  -.0005(11)  .0186(11)  .0001(11)
  C11  .0257(12)  .0316(13)  .0288(12)  .0008(10)  .0060(10)  .0041(10)
  C12  .0259(12)  .0296(13)  .0254(12)  -.0008(10)  .0081(10)  .0003(10)
  C13  .058(2)  .076(3)  .086(3)  .0066(19)  .018(2)  -.008(2)
  C14  .099(3)  .078(3)  .050(2)  .034(2)  .009(2)  -.0222(19)
  C15  .106(3)  .051(2)  .072(3)  .011(2)  -.013(2)  -.0288(19)
  C16  .052(2)  .079(3)  .059(2)  .0045(18)  .0091(17)  -.0122(19)
  C17  .0524(18)  .0419(16)  .0509(17)  -.0106(14)  .0250(14)  -.0041(13)
  C18  .065(2)  .054(2)  .068(2)  -.0228(17)  .0345(18)  -.0031(17)
  C19  .089(3)  .0372(18)  .076(2)  -.0178(18)  .034(2)  -.0021(17)
  C20  .082(3)  .0341(17)  .108(3)  -.0004(17)  .049(2)  -.0055(18)
  C21  .0536(19)  .0357(16)  .084(2)  .0021(14)  .0341(18)  .0023(16)
  C22  .0356(14)  .0339(14)  .0310(13)  -.0007(11)  .0094(11)  .0070(11)
  C23  .0315(14)  .0472(16)  .0386(15)  .0022(12)  .0052(12)  .0119(13)
  C24  .0459(16)  .0424(16)  .0564(18)  -.0027(13)  .0213(14)  -.0162(14)
  C25  .066(2)  .060(2)  .067(2)  .0040(17)  .0278(18)  -.0266(18)
  C26  .066(2)  .066(2)  .069(2)  .0134(18)  .0395(18)  -.0143(18)
  C27  .0391(16)  .060(2)  .065(2)  .0082(14)  .0263(15)  -.0004(17)
  C28  .0349(14)  .0414(15)  .0402(14)  .0057(12)  .0140(12)  .0003(12)
  C29  .0338(13)  .0284(13)  .0311(13)  .0056(11)  .0114(11)  .0043(10)
  C30  .0277(13)  .0438(15)  .0300(13)  .0023(11)  .0078(10)  .0037(11)
  Ca1  .0529(3)  .0342(3)  .0356(3)  -.0035(3)  .0231(3)  -.0064(2)
  O1  .0579(13)  .0513(12)  .0438(11)  .0047(10)  .0181(10)  -.0120(10)
  O2  .0838(17)  .0530(14)  .0474(13)  .0130(12)  -.0056(12)  -.0184(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  C1 C2 . 1.406(4) ?
  C1 C5 . 1.420(4) ?
  C1 Ca1 . 2.678(3) ?
  C1 H1 .  .9400 ?
  C2 C3 . 1.392(4) ?
  C2 Ca1 . 2.676(3) ?
  C2 H2 .  .9400 ?
  C3 C4 . 1.409(4) ?
  C3 Ca1 . 2.660(3) ?
  C3 H3 .  .9400 ?
  C4 C5 . 1.414(4) ?
  C4 Ca1 . 2.639(3) ?
  C4 H4 .  .9400 ?
  C5 C11 . 1.541(3) ?
  C5 Ca1 . 2.672(3) ?
  C6 C7 . 1.409(4) ?
  C6 C10 . 1.419(4) ?
  C6 Ca1 . 2.642(3) ?
  C6 H6 .  .9400 ?
  C7 C8 . 1.386(5) ?
  C7 Ca1 . 2.667(3) ?
  C7 H7 .  .9400 ?
  C8 C9 . 1.404(4) ?
  C8 Ca1 . 2.682(3) ?
  C8 H8 .  .9400 ?
  C9 C10 . 1.423(4) ?
  C9 Ca1 . 2.670(3) ?
  C9 H9 .  .9400 ?
  C10 C12 . 1.540(3) ?
  C10 Ca1 . 2.665(2) ?
  C11 C23 . 1.542(3) ?
  C11 C22 . 1.553(3) ?
  C11 C12 . 1.636(3) ?
  C12 C30 . 1.540(3) ?
  C12 C29 . 1.556(3) ?
  C13 O1 . 1.435(4) ?
  C13 H13A .  .9700 ?
  C13 H13B .  .9700 ?
  C13 H13C .  .9700 ?
  C14 O1 . 1.413(4) ?
  C14 C15 . 1.467(5) ?
  C14 H14A .  .9800 ?
  C14 H14B .  .9800 ?
  C15 O2 . 1.434(4) ?
  C15 H15A .  .9800 ?
  C15 H15B .  .9800 ?
  C16 O2 . 1.401(4) ?
  C16 H16A .  .9700 ?
  C16 H16B .  .9700 ?
  C16 H16C .  .9700 ?
  C17 C22 . 1.393(4) ?
  C17 C18 . 1.395(4) ?
  C17 H17 .  .9400 ?
  C18 C19 . 1.367(5) ?
  C18 H18 .  .9400 ?
  C19 C20 . 1.374(5) ?
  C19 H19 .  .9400 ?
  C20 C21 . 1.386(4) ?
  C20 H20 .  .9400 ?
  C21 C22 . 1.388(4) ?
  C21 H21 .  .9400 ?
  C23 H23A .  .9700 ?
  C23 H23B .  .9700 ?
  C23 H23C .  .9700 ?
  C24 C25 . 1.391(4) ?
  C24 C29 . 1.394(4) ?
  C24 H24 .  .9400 ?
  C25 C26 . 1.371(5) ?
  C25 H25 .  .9400 ?
  C26 C27 . 1.377(4) ?
  C26 H26 .  .9400 ?
  C27 C28 . 1.386(4) ?
  C27 H27 .  .9400 ?
  C28 C29 . 1.395(3) ?
  C28 H28 .  .9400 ?
  C30 H30A .  .9700 ?
  C30 H30B .  .9700 ?
  C30 H30C .  .9700 ?
  Ca1 O2 . 2.350(2) ?
  Ca1 O1 . 2.404(2) ?